#METABOLOMICS WORKBENCH gongchen_20250922_043716 DATATRACK_ID:6464 STUDY_ID:ST004227 ANALYSIS_ID:AN007036 PROJECT_ID:PR002667 VERSION 1 CREATED_ON September 26, 2025, 10:58 am #PROJECT PR:PROJECT_TITLE untargeted metabolomics analysis in the wheat grains PR:PROJECT_TYPE research PR:PROJECT_SUMMARY In order to realize the molecular mechanisms of quality differences between PR:PROJECT_SUMMARY ZM7698 and ZM22, this study employed untargeted liquid chromatography-mass PR:PROJECT_SUMMARY spectrometry (LC-MS) to analyze metabolites in the grains of above wheat PR:PROJECT_SUMMARY varieties. The results showed that Botcineric acid and 2-aminohexadecanoic acid PR:PROJECT_SUMMARY positively regulate wheat processing quality, while the wheat processing quality PR:PROJECT_SUMMARY was negatively regulated by 9(S)-HPODE, fatty acid 18:2+1O, (±)12(13)-EpOME, PR:PROJECT_SUMMARY and 9,12,13-TriHOME. Meanwhile, we found that the content of flavonoids in PR:PROJECT_SUMMARY ZM7698 was lower than that in ZM22. Further, we also found the metabolic PR:PROJECT_SUMMARY pathways of arginine and proline, cyanoamino acids, and tryptophan were PR:PROJECT_SUMMARY significant differences in different wheat varieties. It indicated that the PR:PROJECT_SUMMARY differences of whrat nutritional quality between the two varieties are not only PR:PROJECT_SUMMARY due to variations in flavonoids but also influenced by amino acid metabolism PR:PROJECT_SUMMARY pathways. This research not only reveals the primary reasons for the differences PR:PROJECT_SUMMARY of wheat quality between two high-quality wheat varieties but also provides a PR:PROJECT_SUMMARY scientific foundation for functional wheat breeding and developing the PR:PROJECT_SUMMARY nutritious-rich wheat products. PR:INSTITUTE Henan Academy of Agricultural Sciences PR:LAST_NAME Gong PR:FIRST_NAME Chen PR:ADDRESS No. 116 Huayuan Road, Zhengzhou, Henan, 450002, China PR:EMAIL gongchen_edu@163.com PR:PHONE +8615343714520 #STUDY ST:STUDY_TITLE Comparative untargeted metabolomics analysis the wheat grains in cultivars ST:STUDY_TITLE zhengmai 7698 and zhoumai 22 ST:STUDY_SUMMARY Wheat is one of the four primary staple crops globally, its production impacts ST:STUDY_SUMMARY both food security and social stability. Wheat breeding not only requires high ST:STUDY_SUMMARY yield but also imposes higher requirements for quality. In our previous studies, ST:STUDY_SUMMARY two high-quality wheat varieties, Zhengmai 7698 and Zhoumai 22, had significant ST:STUDY_SUMMARY differences in processing quality. In order to realize the molecular mechanisms ST:STUDY_SUMMARY of quality differences between ZM7698 and ZM22, this study employed untargeted ST:STUDY_SUMMARY liquid chromatography-mass spectrometry (LC-MS) to analyze metabolites in the ST:STUDY_SUMMARY grains of above wheat varieties. The results showed that Botcineric acid and ST:STUDY_SUMMARY 2-aminohexadecanoic acid positively regulate wheat processing quality, while the ST:STUDY_SUMMARY wheat processing quality was negatively regulated by 9(S)-HPODE, fatty acid ST:STUDY_SUMMARY 18:2+1O, (±)12(13)-EpOME, and 9,12,13-TriHOME. Meanwhile, we found that the ST:STUDY_SUMMARY content of flavonoids in ZM7698 was lower than that in ZM22. Further, we also ST:STUDY_SUMMARY found the metabolic pathways of arginine and proline, cyanoamino acids, and ST:STUDY_SUMMARY tryptophan were significant differences in different wheat varieties. It ST:STUDY_SUMMARY indicated that the differences of whrat nutritional quality between the two ST:STUDY_SUMMARY varieties are not only due to variations in flavonoids but also influenced by ST:STUDY_SUMMARY amino acid metabolism pathways. This research not only reveals the primary ST:STUDY_SUMMARY reasons for the differences of wheat quality between two high-quality wheat ST:STUDY_SUMMARY varieties but also provides a scientific foundation for functional wheat ST:STUDY_SUMMARY breeding and developing the nutritious-rich wheat products. ST:INSTITUTE Henan Academy of Agricultural Sciences ST:LAST_NAME Gong ST:FIRST_NAME Chen ST:ADDRESS No. 116 Huayuan Road, Zhengzhou, Henan, 450002, China ST:EMAIL gongchen_edu@163.com ST:PHONE +8615343714520 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Triticum aestivum SU:TAXONOMY_ID 4565 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS pos_1 pos_ZM22_1 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-1A.mzXML SUBJECT_SAMPLE_FACTORS pos_2 pos_ZM22_2 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-2A.mzXML SUBJECT_SAMPLE_FACTORS pos_3 pos_ZM22_3 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-3A.mzXML SUBJECT_SAMPLE_FACTORS pos_4 pos_ZM22_4 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-4A.mzXML SUBJECT_SAMPLE_FACTORS pos_5 pos_ZM22_5 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-5A.mzXML SUBJECT_SAMPLE_FACTORS pos_6 pos_ZM22_6 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-6A.mzXML SUBJECT_SAMPLE_FACTORS pos_1 pos_ZM7698_1 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-1A.mzXML SUBJECT_SAMPLE_FACTORS pos_2 pos_ZM7698_2 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-2A.mzXML SUBJECT_SAMPLE_FACTORS pos_3 pos_ZM7698_3 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-3A.mzXML SUBJECT_SAMPLE_FACTORS pos_4 pos_ZM7698_4 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-4A.mzXML SUBJECT_SAMPLE_FACTORS pos_5 pos_ZM7698_5 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-5A.mzXML SUBJECT_SAMPLE_FACTORS pos_6 pos_ZM7698_6 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-6A.mzXML SUBJECT_SAMPLE_FACTORS neg_1 neg_ZM22_1 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-1A.mzXML SUBJECT_SAMPLE_FACTORS neg_2 neg_ZM22_2 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-2A.mzXML SUBJECT_SAMPLE_FACTORS neg_3 neg_ZM22_3 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-3A.mzXML SUBJECT_SAMPLE_FACTORS neg_4 neg_ZM22_4 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-4A.mzXML SUBJECT_SAMPLE_FACTORS neg_5 neg_ZM22_5 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-5A.mzXML SUBJECT_SAMPLE_FACTORS neg_6 neg_ZM22_6 Sample source:wheat grains | Cultivar:ZM22 RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-6A.mzXML SUBJECT_SAMPLE_FACTORS neg_1 neg_ZM7698_1 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-1A.mzXML SUBJECT_SAMPLE_FACTORS neg_2 neg_ZM7698_2 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-2A.mzXML SUBJECT_SAMPLE_FACTORS neg_3 neg_ZM7698_3 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-3A.mzXML SUBJECT_SAMPLE_FACTORS neg_4 neg_ZM7698_4 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-4A.mzXML SUBJECT_SAMPLE_FACTORS neg_5 neg_ZM7698_5 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-5A.mzXML SUBJECT_SAMPLE_FACTORS neg_6 neg_ZM7698_6 Sample source:wheat grains | Cultivar:ZM7698 RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-6A.mzXML #COLLECTION CO:COLLECTION_SUMMARY We use conventional management methods to grow Zhengmai 7698 and Zhoumai 22 in CO:COLLECTION_SUMMARY 2024. Seeds are harvested during the ripening period. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY We seclected the ZM22 as the ck and the ZM7698 as the treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Wheat grains (100 mg) were individually grounded with liquid nitrogen and the SP:SAMPLEPREP_SUMMARY homogenate was resuspended with prechilled 80% methanol by well vortex. The SP:SAMPLEPREP_SUMMARY samples were incubated on ice for 5 min and then were centrifuged at 15,000 g, SP:SAMPLEPREP_SUMMARY 4°C for 20 min. Some of supernatant was diluted to final concentration SP:SAMPLEPREP_SUMMARY containing 53% methanol by LC-MS grade water.The samples were subsequently SP:SAMPLEPREP_SUMMARY transferred to a fresh Eppendorf tube and thenwere centrifuged at 15000 g, 4°C SP:SAMPLEPREP_SUMMARY for 20 min. Finally, the supernatant was injected into the LC-MS/MS system SP:SAMPLEPREP_SUMMARY analysis #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were injected onto a Hypersil Gold C18 (100×2.1 mm, 1.9μm) using a CH:CHROMATOGRAPHY_SUMMARY 12-min linear gradient at a flow rate of 0.2 mL/min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Hypersil GOLD C18 (100 x 2.1mm, 1.9um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% Methanol CH:FLOW_GRADIENT 2% B, 1.5 min; 2-85% B, 1.5min - 3 min; 85-100% B, 3min - 10min；100-2% B, CH:FLOW_GRADIENT 10min - 10.1min； 2% B, 10.1min - 12 min. CH:FLOW_RATE 0.2 mL/min CH:COLUMN_TEMPERATURE 350 CH:METHODS_FILENAME Methods.txt #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Methods.txt #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Q Exactive TMHF mass spectrometer was operated in positive/negative polarity MS:MS_COMMENTS mode with spray voltage of 3.5 kV, capillary temperature of 320°C, sheath gas MS:MS_COMMENTS flow rate of 35 psi and aux gas flow rate of 10 L/min, S-lens RF level of 60, MS:MS_COMMENTS Aux gas heater temperature of 350°C. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples neg_ZM22_1 neg_ZM22_2 neg_ZM22_3 neg_ZM22_4 neg_ZM22_5 neg_ZM22_6 neg_ZM7698_1 neg_ZM7698_2 neg_ZM7698_3 neg_ZM7698_4 neg_ZM7698_5 neg_ZM7698_6 Factors Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM22 Sample source:wheat grains | Cultivar:ZM7698 Sample source:wheat grains | Cultivar:ZM7698 Sample source:wheat grains | Cultivar:ZM7698 Sample source:wheat grains | Cultivar:ZM7698 Sample source:wheat grains | Cultivar:ZM7698 Sample source:wheat grains | Cultivar:ZM7698 Bruceine A 26553097.03 25994419.27 26470775.19 27751529.8 27293328.78 26157599.05 6090560.282 6488978.616 6535813.961 5483325.247 6529250.306 6191420.495 Harpagide 9571407.663 8630885.345 8246349.929 7783334.02 7915647.977 8950801.244 23208793.93 24672811.45 23503653.98 23565673.7 24217511.95 23018846.58 Gardenoside 31757369.21 40444653.65 30664358.47 32123376.46 30400595.06 30279083.51 20142418.7 16005451.32 21482276.33 22429985.68 10169599.11 19608920.99 Deoxyshikonin 15629072.83 14966779.22 14829436.63 15044317.19 14975587.82 16152502.55 17067654.15 16412848.82 15427555.54 16716295.5 16738591.84 15355403.44 Linoleyl alcohol 25110947.5 33667322.9 39429585.92 43686711.9 45852238.81 26755289.42 28141289.37 36414322 39718859.25 43137293.18 41459768.11 38644575.96 Sibiricose A1 57822393.56 59606716.15 59112582.13 60234491.24 58853812.44 60778874.63 22331390.93 20674623.97 22156606.21 22444555.81 21831869.12 21195188.68 (-)-Catechin 14674025.14 13668563.24 13695760.83 15885890.95 14243842.14 14330814.91 303877.9208 474236.493 611678.3899 557550.4919 840913.0304 942848.4269 Granilin 16513440.31 17113130.06 16704188.59 17029359.84 15701770.45 16983733.12 21011277.94 22560571.04 23085644.81 22688632.47 21739801.75 21539202.66 Vitexin-2''-O-rhamnoside 48055380.27 48336865.14 52177300.49 46561747.21 51428557.37 52622838.49 17301896.15 17322804.91 16859117 18581171.88 18210063.98 18023638.72 Fructo-oligosaccharide DP7 / GF6 84846750.99 75333270.04 78751160.64 73998099.34 75900304.15 95367820.39 113633100.1 110781707.4 104180110.7 113567678.3 112287944.2 113745918.9 4',5,7-Trimethoxyflavonol 8941663.318 9919343.162 7571687.212 9523151.848 9381831.723 9895877.685 15646949.7 18834116.9 15390124.42 15299250.05 12929543.15 15833340.14 Artemotil 72738245.19 80087327.44 58070356.91 74307528.99 78609223.9 60471534.74 63472103.21 63699516.06 65500873.9 66494531.49 65845320.37 63468973.6 (+/-)-Pinocembrin 33128933.86 31984450.78 32925735.6 32190307.53 30944476.05 31698355.88 101465.5684 118037.2109 334140.8866 1589174.484 286588.7165 209627.6948 Pinobanksin 3-acetate 36731642.31 35854471.27 36912840.03 37061863.3 37709895.67 37520587.43 854374.5003 659035.0766 720485.5106 712858.7166 477614.6536 656216.3228 LC3-mHTT-IN-AN2 50882661.63 50637591.82 52784290.91 51861980.36 49154588.41 53984828.55 1736073.013 1896282.192 1719024.668 1789640.967 1619709.121 1765439.672 5,7-Dihydroxy-4-methylcoumarin 7885602.659 6724020.257 6860911.151 5771131.07 6395342.797 6498291.918 13814667.44 15152336.5 15280370.54 14223528.52 11432560.08 10488314.18 Zerumbone 62954106.27 62905858.89 62411497.96 62620346.54 62300072.53 64472863.28 78403900.72 79469803.21 79882258.47 79080580.59 80012201.83 79922855.21 Ethyl pivaloylacetate 128631330.1 135558354.3 134646660.6 115343136.5 127118680.6 103109523.1 104996736.8 139487525 125405073.6 142418896.2 101682748.7 134408802.5 Methyl 3-O-methylgallate 36135169.3 39437370.18 40051925.06 37552465.19 31728911.03 40229109.53 20395283.66 13631200.77 13968370.68 21594713.1 12726017.3 12640075.21 Maculosin 32764041.67 31639454.04 32449168.06 32344827.99 32353350.47 32717918.59 18845021.63 41214919.77 4481650.628 4665241.372 40028129.88 36490458.14 Aurantio-obtusin beta-D-glucoside 11813107.19 12435895.1 11792394.61 11721696.34 12396687.37 12882867.28 8111667.997 8685614.691 8216664.877 8387270.42 7940340.051 8820987.785 3,4,5-Trimethoxybenzaldehyde 11563348.73 11281811.54 9448810.483 9516096.394 10242374.3 10760444.27 7917402.96 10809523.09 11005733.09 9443033.624 10873531.45 11354351.59 D(+)-Raffinose 11876795287 12182402356 11309178681 12332725824 11333388806 12371981144 18455474103 18204356692 18102398408 18702982459 19028690447 19052791411 Dicaprylyl carbonate 43118629.91 41810341.21 42074892.65 40669110.76 38864488.19 37051311.91 95652732.98 84792376.43 88286177.1 86944029.93 86918132.99 84533548.89 Senkyunolide A 104609770.8 103806173.9 103296126.4 100464371.7 103247066.9 104102311.6 133770168 134110563.8 136941601.7 135297418.9 133085804.9 130471813.9 Hastatoside 603014004.4 613388090.7 606644956.9 592491251.6 597749890 580132090.2 474962303.2 471873273.9 472362461 467437319.6 457576269.8 456100249.4 2,3-Bis(3-indolylmethyl)indole 4822878.747 4417670.097 3816801.271 4346112.825 4650200.809 4645498.769 5058115.719 4847666.886 5243713.33 4773709.28 4976945.572 4743840.85 (+)-(3R,8S)-Falcarindiol 351305.1743 433247.188 228162.6261 400254.2413 472249.0072 364304.3226 253327.404 313727.0248 343488.3181 586246.252 488324.59 432942.8339 Narcissin 145340899.3 144430071.8 145620870.4 148047306.2 144180397.9 145381768.5 21444067.75 22800115.79 23032138.3 23017945.69 21946979.98 21373428.2 Fraxetin 6329895.57 7424626.776 6315748.983 6258845.878 7021994.568 6224537.822 26855083.43 26953262.82 26345522.92 27486160.97 26476629.17 26165582.74 Butylphthalide 3425527.384 3579474.109 5363111.108 3796055.829 3710831.444 3418370.046 4766849.247 5120076.896 5144160.185 5281429.119 6249787.168 4977484.203 (-)-(E)-Guggulsterone 64089730.85 49486432.65 51489726.83 53774624.41 56437248.7 57809478.7 90855850.44 85263538.04 82769785.25 83376972.29 72954360.4 75383743.83 Methyl mycophenolate 665689154.5 664732332.6 683995226.6 672166119.4 684942302.1 734762284.4 252522379.6 248516853.5 251610544.4 247522638.5 237437366.2 232932924.7 Agarotetrol 5454993.328 4871465.322 4758560.516 4700239.736 4920128.746 5246911.766 8081202.295 8938507.542 8757036.568 9009475.25 9021043.334 8737192.716 Dihydroartemisinic acid 9477628.438 9267529.378 9627762.878 9170169.815 9297676.185 9886619.406 6821493.945 7016639.699 6906253.317 6816797.109 6993977.291 6578162.396 2-Desoxy-4-epi-pulchellin 10980477.11 12123913.28 11633977.67 11263911.35 11175350.33 13519091.25 19254097.87 13615435.43 19974195.08 11809538.45 28439108.57 13034192.52 Hellebrigenol 826763630.3 857227455.2 876016852.9 849486512.1 824001909.8 861098839.8 6198553.995 7346882.225 7608873.308 7577007.603 8123289.232 7697942.646 4aalpha,7alpha,7aalpha-Nepetalactone 30224377.2 30973097.3 30813198.04 30425881.97 31226930.13 31472623.33 42519366.94 40569315.59 44117344.61 42778797.79 41134024.53 40214929.75 Lactobionic acid 76208673.84 72336052.19 71884748.3 72847027.58 72521307.72 76046075.36 91062949.2 105437546.6 103031758.6 96785961.93 102292690.2 97049964.15 Lawsone methyl ether 3647419.379 4137349.055 3327722.823 3778333.37 3621887.999 4140925.27 6254460.612 6700184.168 6621031.256 6473975.395 6109663.74 5287819.711 Guaiol 8366990.208 7544203.268 8054584.896 7661514.913 8003129.727 8828589.991 6105162.463 7036619.931 7210722.366 6654128.414 6626903.233 6704275.706 1alphaH,5alphaH-Guaia-6-ene-4beta,10beta-diol 5739897.28 5483148.407 6072353.569 5669657.346 5558874.882 6267455.234 5141875.069 6824260.194 5602983.77 5841138.44 5953135.948 5404796.385 3-O-Methylgallic acid 10301576.61 11525919.83 11388247.78 9914091.144 10993172.09 10808908.07 19206345.39 19292275.37 18388345.9 18409797.87 18472441.25 16769872.25 Lavandoside 69459700.11 71443865.15 70738112.84 69606067.18 71089841.93 73046399.08 39214674.79 41621542.75 42021511.44 42218716.13 39692043.51 38580892.21 Methyl 3,4-dihydroxybenzoate 23768369.9 24793265.63 24789736.35 22066431.14 25483156.03 25890673.41 27391593.08 27450210.86 28229755.79 22551961.17 23742431.16 24268403.16 Scutellarein 567767.9061 1217998.862 1071966.165 1251508.464 1344531.998 1645004.334 3650418.088 2374405.764 3053061.325 4060365.542 3236719.625 2526783.489 Curcumol 21126822.77 21261214.29 21281054.12 21025288.23 21811422.88 22072352.89 13425681.82 19866319.48 13282111.48 12858176.43 18938042.35 19502378.03 Glaucocalyxin A 10103949.96 4417089.166 6210682.117 6346044.442 5456214.995 4849231.223 3097788.954 3379715.621 2271798.46 3316298.702 2815353.199 2026638.39 cis-9,10-Epoxystearic Acid 1679851819 1641264220 1737485561 1657536447 1655779899 1717899877 1378970296 1358999493 1512151824 1464608012 1465896784 1287126185 alpha-Isopropylmalate 272542846.1 267342140.3 264391898.3 268763066.6 272367938 346523426.6 309029644.1 300694574.6 294941315.7 314689292 287961027.7 290286191.5 Anisatin 50744222.85 49310594.55 50947229.41 48499340.82 49028900.94 49491423.96 64884068.85 65055414.7 66881805.46 64356664.05 63823079.42 64707072.56 Daphnetin 10344351.93 9899467.159 10607813.16 10781957.96 10088690.57 10964508.54 12031099.1 11867794.93 11722816.53 10321518.38 11766807.08 12980541.06 Shanziside 212747552.4 213146924.4 216276239.8 214285656 209034512.7 218207672.7 151199168.3 157509437.7 158562653.9 155779777.9 157985909.8 154220592.1 Sibiricose A5 89252152.77 89960369.4 87997655.04 88691405.4 89912320.65 90179609.95 68746657.91 69353424.43 74657075.39 70398234.85 73035037.41 71462955.45 Effusol 5841341.084 5216898.684 5300046.988 4564406.257 4417378.454 4483681.519 8496849.904 8985193.392 8663580.776 7852748.365 8470885.344 8310400.408 Paederosidic acid 7574792.744 8358631.548 8000776.357 7793817.347 7954520.828 8404595.585 1764461.469 1879426.882 1622779.676 1826814.327 1770804.13 1460511.811 Methylophiopogonanone A 55660181.84 27176531.16 74384586.59 69594901.85 61830222.75 63445866.33 81348263.43 100327956.7 53066218.09 76734630.83 37336850.84 86805211.3 3',4'-Dihydroxyflavone 14129804.55 12636817.52 14184264.02 13558570.29 12810191.48 14047726.36 22902309.36 22044645.33 28838664.65 22720255.22 22007415.33 22556902.65 Taxifolin 7-O-beta-D-glucoside 1804245.224 816533.5401 765173.8562 1485390.724 987224.765 1450107.125 225813.2207 314193.9745 610478.6178 351338.9067 762893.216 446346.8307 Steviol 4977073.054 5227784.189 4785447.429 5099215.274 5198496.887 6036332.145 596328.1173 709723.0494 548301.4055 611734.8692 67552.93621 673955.5417 Asperulosidic acid 1348938.085 1034169.837 1187328.369 1025843.453 1095751.142 1310813.212 1118036.336 998780.3082 1222104.248 962263.4242 941229.2481 1012969.714 2,5-Dimethoxybenzoic acid 41205984.12 42031749.67 42341687.91 42379616.02 40978002.61 43412062.72 58738894.96 60353748.03 61026328.1 60813644.16 59620264.13 59140352.43 N-Lactoyl-Phenylalanine 7639120.155 6390494.833 7315944.454 7836697.557 6782126.549 7633526.366 4357620.232 4316605.841 4399930.386 4371682.439 5040221.306 4673191.864 2-O-beta-D-Glucopyranosyl-L-ascorbic acid 42310253.53 47119077.93 45338365.19 45966291.8 44957465.47 43986141.46 71201631.65 71447494.34 69008907.55 69342732.84 67082998.96 68245852.91 D-Fructose-6-phosphate 5384636.597 5447435.491 6247525.589 5544124.462 5306697.478 6498127.992 8176216.372 7809065.33 7703543.686 7726527.929 8509667.267 8067696.296 DL-Mannitol 238254760.6 242776066.8 244946936.2 236927742.2 222833850.1 244443696.3 453855124.7 489886134.9 477602379.6 468921709.4 481685894.8 453573840.1 beta-Glycerophosphate 18323454.86 17349984.44 18133951.49 16402802.51 16569408.54 18697278.6 21361894.87 16597951.55 18550739.72 18668424.25 19463206.68 18457042.99 Aflatoxin B1 1821787.102 1676466.381 2368123.851 3696993.192 2308392.217 2759929.269 3555448.447 5978043.155 3798405.132 4550190.82 4364383.27 4635613.999 5-Hydroxyferulic acid 14415568.72 14340584.37 14191287.44 25321058.8 14814565.12 13345109.08 19482276.94 18542128.49 17811544.3 18145366.81 17622702.01 17192339 5-Phenylvaleric acid 9035436.576 8950273.397 8055836.702 9533013.494 8193853.847 9252559.557 11839730.16 11304838.2 11367054.89 11481390.73 10874035.83 10909909.85 Vanilpyruvic acid 10585680.86 10427073.67 11207448.34 9939177.47 11555739.85 11416945.9 11765025.8 11219340.77 11836476.83 14769494.82 12825453.45 12080412.37 Paullinic acid 26844251.28 25603863.98 26727082.96 36227295.06 37147806.74 39386265.36 45724301.5 44730513.2 45156945.67 43988826.54 43657469.07 42528530.93 Tridecanedioic acid 34695805.61 37126070.62 35999435.55 36674793.75 34839143.42 36512369.71 19814338.46 24607538.83 22413924 21484804.47 22964780.17 20776180.9 Thiolutin 203419665.2 198048523.3 201345493.4 164716155.4 203336124.3 203771223 208952615.2 240096186.1 240757025.5 208331880.5 241249855.6 237165398.1 2,6-Dihydroxybenzoic acid 291310833.4 361314058.3 282030318.7 278922400.2 285623052.8 287402346.1 193907022.7 150229303.8 150929080.3 151144961.8 150653601.6 144066513.9 Oglufanide 31379314.46 29061304.02 29876525.91 29944421.06 28788244.15 31536680.71 32872766.59 33494409 34429875.04 31985385.57 33099507.43 30880266.9 Uridine 5'-monophosphate 93160040.38 98921684.49 60524888.21 63783796.44 94065552.05 62978069.76 151054533.3 96942188.88 159296510 159999341 102310635.6 103085436.1 3-Ethoxy-3-oxopropanoic acid 10067618.32 10000417.79 9606465.825 6105861.814 8891126.886 10748823.35 7116296.903 7290844.736 7148419.495 6891357.905 7092508.09 7338353.9 Stachyose 1368242339 1453936912 1409729710 1494247495 1755561574 1485901862 2113199311 2565972189 2011025719 2143922677 2145183266 2143174473 Levoglucosan 38513818.15 39997549.49 34475428.11 30987960.83 49587111.82 37341820.66 41844016.85 48309353.26 46323297.53 46151558.33 41502825.47 44538043.73 Ac-DL-Trp-OH 20078589.74 20517262.71 20455694.89 19806822.87 20044552.23 21033879.99 31192102.85 32889501.53 31102072.47 31954890.46 31358874.43 30157255.53 Undecanedioic acid 128497643.4 110548569.6 110844527.8 129993068.2 130660657.7 116262026.3 50429511.13 49871345.25 50576192.14 50168796.71 49009777.45 48183771.07 Allopurinol riboside 329734.6431 285008.5219 390242.0037 358075.0578 495076.0376 468451.0169 320878.5516 335802.4247 297137.9927 270647.898 225396.1381 471152.4426 3,3-Dimethylglutaric acid 47327972.46 48655586.4 48177915.37 45724629.93 48390217.1 47828673.43 85270622.65 81122289.59 83901906.68 85084103.05 59799461.63 79551072.34 1,2-Cyclohexanedione 18280943.68 18301371.49 17504498.17 18211635.44 17287857.57 19161024.71 20776825.31 21371658.58 22398919.21 22582248 21422138.61 21250845.7 4,6-Dioxoheptanoic acid 24653592.97 24359811.75 23915792.23 24163815.26 23672214.19 25679855.19 27115195.33 29053780.9 27542846.48 27179397.78 27490777.78 26946296.48 Mycophenolic acid 7371402.895 7330026.973 7797754.662 7964479.955 7700586.117 7424757.151 8471980.978 8715882.848 7812739.662 8530086.112 8581828.34 8520220.048 Protocatechualdehyde 185127602.1 156470652.8 180596230.7 151392662.3 179413675.5 182462719.5 638623740.8 268680819.2 168843644.7 166149112.4 163735469.3 263709301 Costunolide 18174849.94 17346634.29 16830785.79 18361146.41 17876539.65 18338147.21 11513149.21 11702274.9 13043995.41 11964303.41 11897711.65 10990923.5 (E)-3-(4-Methoxyphenyl)acrylic acid 23039257.33 24486210.42 22587728.24 22361652.63 22961143.32 25840915.6 18090588.5 17791420.11 20041032.09 16812500.38 19372029.67 20531059.38 p-Tolualdehyde 21786932.01 22325858.72 21418740.94 21981167.56 21838654.32 21842929.29 8383706.751 8164404.815 9380661.789 7560230.502 5876576.447 7108728.72 2'-Deoxyguanosine 78977296.68 85986251.1 82931074.97 81269095.6 76282045.74 80147056.75 70516991.14 70046615.86 68531179.16 71977931.95 68980410.07 68665612.1 Uridine 203917791.6 209231630.3 208040638 202980301.3 200542239.4 214510210.2 175217983.6 180435975.3 185390687.5 176699467.3 179697519 178009365.8 Bilobalide 1647691.538 2408584.115 2605547.768 2289706.903 2127839.618 2829414.608 4181894.759 3116990.982 4332498.43 3270926.808 4548562.131 4068969.464 Estriol 5383767.25 7083877.303 6454532.535 3370861.683 5514964.142 5424939.146 5240055.495 5846785.403 5817474.834 4589292.19 6165434.118 5327045.122 Phthalic acid mono-2-ethylhexyl ester 18094228.01 18534967.22 18892729.64 17315157.84 18379931.17 18673040.71 18073036.87 18411883.1 19386895.56 18577881.22 18846241.93 17717313.8 Guanosine 97315218 89946331.57 104017161.1 88454463.04 89207644.09 101774209.7 58832344.74 65595813.11 71994152.81 64389403.68 74241463.06 67976365.54 D-Pantothenic acid 1194922126 1185216558 1175333230 1184082522 1179357705 1224072602 863647291 864897411.9 867361592.5 847828352.6 858766252.3 845811087.3 Phosphonoacetic acid 280065.0706 270892.2098 280491.9049 274885.5208 421956.6465 336521.7783 202609.3535 230426.7624 283735.3646 278778.2443 300586.1905 306388.9484 Ethyl glucuronide 93608356.25 97611708.86 94869002.35 96293480.46 108906798.6 99048798.74 138273078 144427271.8 139084133.1 136126394.9 139679696.7 140597703.2 Inosinic acid 498286.5484 473691.2668 472044.0824 472358.3237 476361.0613 781082.2482 1706570.114 1236129.185 1816734.654 1724706.989 1397442.513 1573695.948 D-Erythrose 4-phosphate 8588230.827 7284101.867 8664595.805 7330768.331 7985516.952 8732706.893 9053728.263 7848845.712 7636570.617 8053072.818 8576064.044 7097574.879 gamma-Glu-Gly 3008653.902 3010218.761 3105945.453 3291136.189 2888433.407 2910074.445 3381725.42 3222727.133 3500993.74 3456848.94 3414220.701 3186860.346 Pyrroloquinoline quinone 153529440.8 115303619.6 142851260 114743780.3 107259569.2 150344686 169884342.5 101762334.4 176591651.9 178715383.7 166554963.7 180619451.4 Emodin 253252083.5 264200766.4 261955996.3 264065208.3 266179118.7 266180548.6 129321.5311 82234.67014 65353.8506 49853.89535 53133.00429 54411.81474 Phenoxodiol 10164297.77 10281608.26 10203724.49 9821602.333 10175495.71 10045214.07 1675070.88 1534583.415 1711592.566 1307329.471 1837395.513 1118268.238 Prunetin 10857281.64 11232351.25 10998634.27 11174253.13 11107125.32 10729239.31 1035027.894 1296897.312 1231424.855 1332251.854 1639643.518 1767081.403 Aloe emodin 635409.2477 239875.3486 323131.4528 833237.8737 505545.7739 1009553.357 2458544.277 2100989.488 2466835.064 3547910.038 2580536.127 2705397.978 Raspberry ketone 19011283.42 18898789.88 18204896.57 18108552.27 18356187.22 18398395.79 33070358.53 34871161.97 35670519.79 34673040.2 34563150 33094754.64 Traumatic Acid 58187224.45 60750561.55 59203548.31 59238309.19 58517990.16 61009774.94 46438721.53 48593279.95 46655346.82 47704139.56 47740312.04 46490182.07 Verbenalin 13897469.32 14334607.48 12875837.83 13761446.5 13652437.99 13511611.21 2688989.568 4688077.297 3054783.202 3000082.708 3977912.53 4387967.462 (+/-)-Decursinol 34890075.5 38994698.82 37168680.67 37588104.96 37308101.71 38561143.28 178064.2322 46347.03428 2553341.072 3128334.526 2949690.548 3100108.898 Hesperetin 41115920.98 42211382.78 41383481.16 42588066.71 42011133.19 43360566.03 68106422.12 66226177.03 66088248.52 65472879.15 64547469.79 62373248.73 Palmitoylglycine 5474974.045 5713069.879 6268142.112 7534096.316 7944930.718 7556427.184 4765887.529 4965983.693 4661554.981 4397033.092 4642618.132 4048657.235 5-Feruloylquinic acid 91187221.76 89687768.08 90426547.36 87713290.92 88455441.89 88376617.27 40095797.93 41831982.16 41309149.81 36129331.89 40063595.67 39077146.91 H-gamma-Glu-Gln-OH 3950739.532 4280654.507 3794258.781 4008942.915 3748416.348 4036087.459 3071545.064 3407532.133 3262853.264 3274662.053 3188447.902 2888125.917 2,4,6-Trihydroxybenzaldehyde 16285275.94 24540233.42 12058608.08 23033089.37 21459322.11 24579925.21 28732175.62 32358934.74 31870648.44 26386694.92 17430445.75 23381815.45 Kaurenoic acid 297510177 290542345.8 340367785.6 349785819.5 331057720.9 330572880.8 14841719.56 15806043.65 16851589.32 16705708.38 16677459.65 19153529.8 Nicotiflorin 128781135.3 123524582.8 128851576.4 125296398 121744528.8 158145816.2 57834913.53 68672732 60506473.65 64394108.94 65996085.45 55291782.86 Coumestrol 19988169.99 33355869.75 29052637.97 28327147.81 29192380.39 28909321.93 29291593.69 17865942.87 30883157.17 31351058.14 32458620.53 17317258.02 (Z)-2-Decenoic acid 11847916.31 11854601.3 11239107.99 11037434.72 11532314.07 11071610.44 6928894.936 7358804.997 7144705.332 7845082.307 7424420.638 6673053.194 Tropolone 17377780.31 17716606.65 17633910.77 17452495.83 16684386.13 18395151.88 35983277.24 35345233.11 37411941.76 34340342.64 27282734.08 37090642.69 13-Methyltetradecanoic acid 160895750.8 160362548.4 172785252.8 168429781.7 172965530.5 169871703.6 273015930.6 246192115.6 256611342.3 254958450 236819920.2 237734079.4 Angelicain 3228048.31 3360792.532 3557600.675 2580874.175 3290715.647 3279030.228 3931288.99 3984373.506 4264834.351 3469891.196 3770202.781 3813916.383 Coixol 12035203.38 14807585.25 14683754.57 22335510.57 15701916.58 13148210.12 10278867.12 9841287.189 10115451.49 11178567.76 9729091.745 11274430.98 Toralactone 6157100.733 4430629.269 6338754.189 7363664.113 7825185.47 7112447.592 12551102.14 15057185.4 14308866.5 14687027.57 10546254.54 13629184.83 Orientin 41186054.63 42449210.69 42109608.95 41489491.97 40662120.69 41425876.77 2355520.763 1527038.641 1756856.846 2276238.17 2120640.241 2335342.078 Dihydrocoumarin 12910686.21 18919014.03 18908773.94 20497806.19 12286328.37 16382373.39 19944992.98 13268428.06 19781865.33 11691197.89 19203686.3 12544808.12 1,2,3-Trimethoxybenzene 18162935.78 32344383.09 17751934.19 18834224.83 18320809.47 31734269.35 41259092.54 42440855.57 43769511.89 41542905.94 41463032.96 40761755.28 1beta-Hydroxyalantolactone 2990954.061 3151891.986 2437688.469 2733830.544 3048307.62 3444623.446 4705630.245 4624719.37 5576800.278 4747483.061 6353999.944 5390703.816 N-benzoyl-L-aspartic acid 6927410.355 7183782.907 13113326.44 14085343.62 13116347.97 14202553.79 17709172.37 17812570.84 18096973.35 17343550.18 17642199.38 17183315.09 Alloimperatorin 4274786.289 3804779.077 4090999.287 4060212.959 4135507.249 3293873.74 2559790.325 2747977.709 2986308.762 3120076.638 2850449.644 2792796.244 Hydroxygenkwanin 3816195.203 2993190.075 3542046.522 4570800.69 3405664.573 4427770.126 3511893.734 2981710.947 4351892.279 3039487.065 4446720.281 4162693.643 2,3,4-Trihydroxybenzoic acid 5181986.175 5414764.337 5291432.4 4824129.005 5288348.078 5696369.875 4704245.527 6497709.394 4719315.188 5106399.495 5000709.256 4943448.754 Dihydroferulic acid 39370762.8 39146962.14 39445333.8 38454730.42 37948309.37 39512243.46 46326998.63 47101440.61 46897164.05 48614546.91 47420068.22 46013667.85 Methyl syringate 44824546.64 43402925.78 39283313.4 38893928.47 39618482.23 42758434.57 59946992.12 62094145.64 62666825.41 62492649.38 61066421.72 61065374.63 (E)-3,4-Dimethoxycinnamic acid 13100383.25 13146712.31 13444043.96 13766311.43 12835637.99 15663650.67 9929716.774 10640216.26 10149512.68 10678859.79 10556596.1 10178240.77 (-)-Hydroxycitric acid 9809516.246 9279762.47 9251987.841 9041959.882 9346639.754 10160713.26 14678922.86 14433270.15 15276294.69 15041520.52 14300545.37 13941457.53 Chrysophanol 2899808.028 3158236.628 2997065.616 3316812.033 2903271.901 3205276.783 2609104.511 2667279.955 2601700.637 2488133.883 2540147.679 2386030.993 Tetradecanoic acid 63669863.54 58136902.89 62757068.41 67401258.05 64844850.15 67435501.58 50695144 48771925.32 30978944.5 31966955.84 44352629.23 31269305.69 Myristelaidic acid 1793722.885 1766210.686 1886507.954 2013068.288 1530810.48 1937355.362 1837805.19 1808824.858 1923272.54 1356138.372 1407364.131 1290586.934 cis-10-Pentadecenoic acid 21011453.88 21034949.09 22188320.21 22524107.12 22847637.93 22654840.48 20840816.67 17966727.48 19200969.01 17481107.63 17665315.64 17687076.35 cis-7,10,13,16-Docosic acidtraenoic acid 12008274.03 11791039.37 12678929.15 13973902.68 13415224.23 16563978.77 246451.3532 68580.3892 157936.4767 212705.5942 177047.7397 326934.8418 12-hydroxystearic acid 92253333.7 98222911.47 112026890.4 113138830.3 116508741.5 124752839.8 89356547.24 78868479.84 89341650.51 82457534.86 84461261.36 78589335.59 Suberic acid 55291382.86 57088614.78 53863082.11 52858744.54 54847815.8 57611564.31 65269828.57 62825417.9 62439098.7 64313133.4 62024856.18 62131100 1H-Indole-3-acetamide 1512679.724 1334970.616 1770156.734 1508831.237 1757869.94 1659122.742 933923.0503 1224600.953 994172.1607 1104482.417 1070156.326 984317.5668 Shikimic acid 20322841.27 26920659.87 27781208.74 18737520.52 22198649.49 24127201.14 52021785.33 72538399.03 78513723.42 65797608.87 80291967.61 69145298.8 Glucaric acid 434488519.1 400683250 416157803.2 409187056 416931391.2 460230389.6 368307410.7 357313725.6 365774975 350155959.7 366996238.2 341030635.5 D-Gluconic Acid 1824746336 1687296794 1824089776 1660020170 1682056332 1895436925 1278914286 1236953637 1182348335 1152658408 1225210443 1152751359 L-Ascorbic acid 14943156.71 15223594.52 14187543.69 14026913.71 14688080.55 13228391.07 12869423.14 13299194.12 13311450.44 13525655.06 12982584.15 12188167.08 3-hydroxylaurate 30658563.66 31180481.97 31256683.14 30987531.24 30786869.96 32258075.82 8367951.452 8541771.728 9410371.463 8402090.759 8557064.281 8456010.342 N-acetylleucine 131180604 134907767.6 129870215.5 129952107.1 130823358 129921996.2 112104523.9 115371216.3 114276471.4 115312572.2 111733309 110362380.4 N-acetylvaline 114002613.7 114972199 114670798.4 113505161.6 112579330.2 117367835.1 91823050.43 98289412.82 100238308.9 102024167.5 98730983.57 95661645.55 p-cresol glucuronide 27422000.3 28291012.23 28288514.95 27006017.36 26829880.13 27664656.16 24851305.99 24611297.82 22718128.1 24594108.99 24217169.59 23377929.67 12Z-Tridecenoic acid 18172226.2 18200989.27 17400897.65 17885433.99 18539879.53 18586549.56 18112431.77 18946205.02 18702507.79 17836488.25 18005336.37 17170438.88 2-Keto-D-Gluconic acid 38562957.68 34050370.82 39885091.35 31755523.24 34873689.18 39551885.54 62847678.47 58637801.59 60824541.19 60473256.99 60815698.42 56974055.39 N6-Acetyllysine 5457113.758 4959375.074 4997267.11 4878868.592 5254290.248 5228642.425 5464048.79 4603163.09 4949551.384 5367314.925 5061284.957 5581440.596 N-Acetylasparagine 1152137.402 936678.5546 818852.8901 995730.536 1869663.49 882531.3943 1025175.367 857060.2783 908475.2103 927355.4793 1314538.155 686258.6481 Dethiobiotin 9007422.246 8602051.122 8770503.075 8187730.282 8387782.337 9004027.046 5687630.329 4667305.752 5893477.955 5703792.384 5784668.419 5283015.862 trans-vaccenic acid 30353360.17 30016363.31 34738818.92 30929519.37 34456176.01 32447951.99 40788303.38 41094537.72 40916074.44 42132034.23 40375015.14 40890179.04 trans-10-Nonadecenoic acid(C19-1T) 6697472.885 6128278.808 8025268.868 8380779.878 8733019.035 9621114.177 10657787.9 9972085.785 10347122.16 9378198.007 9837186.678 7947335.144 2'-Deoxyuridine 23920897.41 25853331.99 22176123.14 25163365.24 24035255.74 23689964.59 17651425.39 17924932.7 22705024.19 17354568.42 22229048.99 19135531.67 5-methyluridine 21428621.91 22275707.17 21886137.8 21104783.88 21234312 22298377.91 18953340.24 20423455.66 19806403.19 20396835.26 19594366.62 19384236.9 inosine 28000004.09 35572191.56 27053535.63 31682384.75 30614667.91 33631014 22627393.32 16200268.83 18432801.93 17274559.88 22808870.08 16810780.26 3,4-Dihydroxymandelaldehyde 3882595.613 3943022.363 3931371.895 3487423.279 3378801.079 3945914.955 6841627.677 9419161.762 7180555.637 7839625.214 7197471.917 6967298.507 Hydroxyphenyllactic acid 37881644.55 38881274.27 37529994.97 37006629.75 37454228.99 39796202.08 57669206.83 69664453.8 56276113.18 56065697.56 53785553.66 64838921.43 6-Hydroxymelatonin 4381835.868 4208900.463 4567196.635 4419541.104 4340383.661 4286451.392 5854955.786 6187079.397 6213726.258 5925412.022 5981982.804 6190109.17 p-Hydroxyphenylacetylglycine 12297684.41 12304380.67 13163007.18 12850782.03 11296665.41 13362979.18 13592325.07 13820234.68 14132056.83 11993198.1 12150597.83 11689692.87 D-Xylonic acid 1850065466 1785781730 1756140005 1791073805 1839276583 2137112877 1800449255 1801604927 1732362574 1629315782 1693551744 1671266501 3,4,5-Trimethoxycinnamic acid 2137042.553 2434418.388 2010315.695 1946906.118 1553058.074 1430521.798 2315544.755 2631968.49 2951397.781 2205558.335 1849640.423 2423858.532 2-Hydroxyhexadecanoic acid 588912486.2 583303457.5 642594158.7 687241286.6 700824027.7 727117693.1 509065350.6 478800306 491904998.9 492643197.1 474936990.9 472130871.3 4-Thiouridine 5311796.727 4672489.477 4361231.131 4256850.404 4624138.049 4203886.866 5419234.713 5367193.573 6080687.506 5555760.32 5107536.86 5387963.673 Terephthalic acid 88864760.9 104361914.6 90420722.94 85815118.25 86310979.17 97271448.98 98062056.68 96310624.26 92135289.95 104896093.5 95655651.01 91823472.75 3,5-Dihydroxybenzoic acid 61369044.6 59902660.22 59498546.91 60294904.08 61353965.24 63209058.54 64695517.31 65087081.74 65163955.4 63846876.13 63229783.26 62566445.89 L-Glycyl-L-Valine 4987505.147 5141984.91 5093760.834 4846951.837 4690687.464 4885514.808 2910099.889 2217044.048 3090741.805 2995532.571 2927360.416 3068269.459 L-Leucyl-L-Valine 18504551.5 17943159.65 17719376.44 17824557.74 16434591.53 18198593.08 8026459.808 8415428.496 8977157.637 8901774.185 8255387.955 8505773.849 2-Hexyl-3-phenyl-2-propenal 1994729.618 2073138.515 2378335.622 2008104.063 2151311.751 1881904.246 2626596.036 2495501.262 3050381.157 2000121.7 2269853.824 2267630.138 D-Erythronolactone 23738288.19 22443295.32 17950802.1 22586880.08 19006986.4 20721784.47 31419051.18 28428750.27 28717877.89 27405034.62 29308662.77 26789141.04 GMP 13091374.95 13145943.05 12874319.36 13028757.51 12766176.49 13007612.77 16583017.29 16359042.68 22803537.91 16520752.74 20370904.02 16838465.66 Inositol 459269846.6 490393016.5 458649307.3 457680707.1 475515461.4 477211764 387848137.4 397066954.9 394427993.8 380846155 381027731.4 377257797 Heptadecanoic acid 33740437.41 29038340.08 30557113.03 32933631.17 33323466.75 36181443.85 86389414.56 67824191.38 69035536.04 73231775.52 68947201.67 68977496.73 Trehalose 12867078420 13661025678 12253351381 13706320814 13544325489 13463132442 19679102605 19794541437 19868957262 20172766962 20576707775 20537168165 Allantoin 163482218.8 167278505.3 175771015.7 164843281.7 169146037.8 175753934.2 206851466.4 182218573.8 190874022.5 208766793.2 202305209.7 166958007.4 L-Arginine 138211919.1 118202737.4 137809923.4 131756676.4 136409447.9 139381218.3 103625592.5 96176880.69 105521433.5 92157967.94 105584693.6 101365917 L-Dihydroorotic acid 508260.2203 1137608.435 1018690.476 898708.1361 1022761.885 1122132.722 1136761.137 1433375.639 1349480.125 1182765.576 1245950.039 1225432.894 L-Histidine 80951974.97 82339372.77 87538435.95 83450847.68 83154230.43 84668491.09 73551962.41 70196173.93 82525026.12 75398958.04 75246287.18 72744128.76 N-Acetyl-L-glutamic acid 17046328.79 17302060.93 17070575.25 16432473.28 15143309.54 17587013.42 9158173.871 14277935.36 9116972.835 9123254.877 13273482.42 12972705.83 L-Tryptophan 1582824693 1610919789 1594127891 1563688201 1581812538 1619000644 1166189628 1252903778 1264324163 1256842299 1227903082 1228254512 homo-gamma-Linolenic acid 24715796.5 25331904.18 25749022.65 26427996.7 28112408.3 33473627.47 7095278.602 5350158.369 5782515.955 5821560.018 5070933.251 4803357.302 4-Aminohippuric acid 3980139.739 3719651.145 3448510.189 3039332.163 3029409.255 3776025.455 4174304.821 4079495.282 4272321.424 4394526.096 4294119.823 4095583.461 trans-Aconitic acid 345747969 351449855.8 357442662.1 330405579 338579597 330994205.2 293939816.3 315716861.7 275888931.5 310947064 253173704.7 272210566.8 Undecylenic acid 68472699.29 75142376.84 44228916.49 69434854.74 44123693.89 44001869.36 42357003.15 47849427.09 24415715.42 22943086.85 23148160.42 47747524.97 Tyrosol 96451340.49 97133474.12 94766192.35 91702415.09 94428351.94 98247069.12 86005541.22 83166828.35 82107236.12 83544212.37 83783963.9 83997307.57 (Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid 86084990.17 81063735.78 118565547.3 114123408.7 35360353.03 111272528.2 147210116.8 157316906.2 148927775.3 117382287.1 81355490.89 141368358 1,4-Dioxane-2,5-diol 39342043.54 40589212.36 42774141.51 42896828.04 43403322.7 50771224.84 86664866.43 100026883.5 112815659.8 114636015.6 112077297.7 115348509.4 Naringenin triacetate 3237965360 3422063640 3191306577 3242002208 3226009683 3350742373 3494400138 3855630130 3931818659 3739368937 3793089239 3648621660 Eupalinolide K 132256054.9 141136500.9 143376383.8 179507201.4 194330833.8 202558368.3 53932510.91 55418362.08 56501782.6 55336351.95 54258039.2 50697274.99 Hydrastinine 48261024.77 48478384.02 50176608.05 47998343.43 48555348.6 50279851.08 59644919.91 57613335.43 60901082.23 60167688.39 60496411.9 58409377.54 Cholesteryl sulfate 3533509.001 3224051.72 4606933.628 4458249.362 3939421.528 4707107.629 3906086.875 2934933.894 3065569.639 3365801.932 2615848.365 2614258.942 Andrograpanin 21313036.82 22082058.23 21470487.67 28682032.66 32677827.71 32665072.2 2320244.21 2853555.365 3708963.197 2372497.066 2709798.6 3158948.166 Ononetin 24132398.95 15056659.38 24077841.86 11169342.29 16541200.31 16739276.69 27023958.07 23889675.18 25825593.65 24521857.54 22884363.62 25027000.88 Ethyl ferulate 877463.5145 838815.4511 444871.5854 447859.3169 1921835.411 748419.6658 615226.7134 461468.1082 854187.4152 851871.8735 1592026.196 477584.802 Deacetylasperulosidic Acid 3830358.978 3185230.311 3950872.518 3514461.232 3586840.386 3512602.434 1501897.121 1824832.344 1537218.746 1393636.389 1866611.673 1855418.532 Potassium 4353912.502 4627971.658 1753588.55 1761319.111 9619577.724 1666096.968 2475460.202 2196365.345 2526391.977 5640211.2 5552453.299 1870237.034 Damascenone 25895572.97 28156822.99 26880216.2 28733376.2 27423543.1 29643320.38 35355241.97 35257493.24 36346027.64 36546828.8 35817073.74 32304782.17 2,4-Di-tert-butylphenol 6330608.897 7519043.403 7085949.715 7684767.085 6559418.627 5844273.571 6125996.127 6709672.417 5506746.16 4851034.248 6676741.779 6051237.236 Hexadecanal 34058261.77 35112540.94 35453579.75 39931360.5 45828691.85 45823694.29 27874630.81 24892842.07 29349107.06 31251900.78 28018179.08 28676942.14 Sulcatone 6325750.799 3562047.045 2312455.83 2434164.945 4853249.175 2021896.297 2697815.593 2308235.32 2563114.67 3514663.64 6254497.537 2238343.29 Fosfructose 125866396.1 142311785.9 160324633.1 146630086.1 141778281.3 145306391.4 99435720.12 193318326 197186703.1 155695052.3 190618252 139794105.3 Camalexin 1923930.834 377772.7514 241174.8164 1433339.062 378143.9983 1166278.633 4113206.978 1988422.33 346071.8353 1896148.315 2213766.279 723680.4519 TBHQ 27554542.37 29472453.35 29657841.8 28146192.9 27241853.04 28861987.87 49356332.88 51276098.09 52149553.49 52628173.18 50312459.98 72003602.51 6-Methylcoumarin 8418719.416 11658590.46 8732084.358 10859098.28 11288132.04 12073383.42 10322987.24 9974104.186 10532942.43 11221361.26 10359407.47 9743078.412 Withanolide B 99099755.17 97099268.9 97873050.4 101892357.9 96350526.42 94917127.45 28597495.25 24672942.68 26264533.26 26417245.07 22809984.77 24492843.67 Hendecanoic acid 15569892.04 15605042.51 15631069.74 14888929.03 15192884.88 15618934.52 16817453.59 17955576.63 17360403.39 16784911.32 17265437.16 16350637.45 Tridecanoic acid 7148806.619 7172000.603 7957926.61 3199276.147 3977733.418 7528444.255 11555116.83 6015355.054 10892707.66 6016646.802 10474753.12 11891668.91 Oxoadipic acid 40152030.04 39747863.7 38727298.61 38235745.48 39236933.83 37811993.92 41067031.43 45095572 44636892.18 44516217.19 46091475.76 42351865.14 4-Chlorophenylacetic acid 1964669.602 2418045.1 2222170.059 1893272.07 2044049.229 2272156.525 34919.11335 36653.11405 45100.45758 37457.97194 64376.34861 40182.67418 2'-O-Methyluridine 3781119.461 4000745.8 4303387.002 4217894.292 3975364.465 4347295.097 5091150.756 5273441.211 5592760.676 5445966.541 5218803.618 5309917.845 Ursodeoxycholic acid 2314722.256 1601734.825 1933445.328 2523274.089 2099822.553 4485509.301 7446359.811 5214595.955 5465268.081 5322050.395 4888970.487 5156861.53 Quinoline-4-carboxylic acid 208765.4695 1865305.748 1204964.18 2007944.798 2773113.533 2306835.475 1326181.327 929602.6037 946352.1806 1672701.436 2390692.396 1306771.057 Perfluorobutanesulfonic acid 316924283.5 332023440.1 318531437.2 313928019.6 319762765.3 339538380.9 683461049 734846200.8 713027623.8 727404856.4 720168437.8 689206700.6 Indoleacetaldehyde 7001359.999 7784197.521 6567334.65 6724097.744 7714153.776 6981395.347 7321210.667 7809138.84 7300032.524 7420144.261 6927185.018 7248882.09 PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) 614993599.4 642521229.2 365100579.8 524128910.6 672982176.4 850579163.8 1141229265 1112831169 1189141533 992647787 981019019.4 924238015.6 Isonicotinylglycine 2156765.851 1910454.757 1754199.91 2120700.572 2260985.127 2388703.389 1975260.622 1866424.952 1404426.612 1350674.462 2153095.143 2048373.666 LysoPE(18:3(6Z,9Z,12Z)/0:0) 290408550.3 300739196.1 309767160.7 300220416.5 306286902.4 312988007.9 211100394.6 201995991.6 205541545.7 208737858.8 196310849.9 202736622.1 sn-glycero-3-Phosphoethanolamine 123390037.3 108612720.3 128411811.5 110036763.3 113996915.3 127090310.1 153631946.9 135651113.3 141531940.7 142221628.2 148931777.7 137138263.2 1,2,3,4-Tetrafluorobenzene 33559028.19 31191651.91 32140383.83 31827547.89 34080614.22 21586509.81 27826235.63 39462014.81 39882144.84 40865244.89 41034844.6 20953577.1 LysoPG(18:1(9Z)/0:0) 220210936.5 296738524.7 238067987.5 236563660.4 252282679.7 235060700.7 173681164.7 184938966 183697523.2 186998573.2 242338713.4 194716172 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 10867915.7 10971062.69 11671745.11 8852472.089 11912946.6 12031895.19 15116955.41 12449553.27 12529535.67 23876717.09 26662667.73 13537993.66 4-(Trifluoromethyl)benzoic acid 22117765.5 23884746.56 21456734.22 20851179.67 22813669.79 21862970.21 27003015.12 38207437.71 26706643.74 15160214.07 27230623.58 23994168.31 N-Linoleoyl Leucine 219628177.2 216639002.3 228162582.6 225393875.5 191931581.2 184191177 101443148.3 97598713.84 103817879.6 100170748.1 100360668.4 104718940.1 Lucidenic acid G 11356947.08 16058963.4 12442447.48 12164232.51 11711613.42 12427609.72 6848033.968 7261674.281 7176032.566 7480475.461 7259578.12 6675731.734 7-Propoxy-chromen-2-one 10762725.44 11337306.79 10594314.09 11552606 9932097.606 12120305.51 14999796.93 10695564.49 7792817.531 9429532.9 16553464.47 8953596.628 LysoPE(16:1(9Z)/0:0) 33601636.69 33423734.72 34107257.57 41163823 35212793.27 37816824.47 19381813.74 20101468.53 21709180.26 19503926.86 21455209.37 19991365.47 Glucose 3-hydroxybutyrate 68938824.15 71943432.42 72378213.16 68799094.2 69406655.27 72385809.86 58087518.84 60408964.67 58602117.53 61797076.15 58807262.42 58529617 (24R)-Ergost-4-ene-3,6-dione 6339441.107 6753970.825 6046844.656 7223589.903 7356736.102 4865969.03 15319167.93 14180632.29 15256500.02 14460767.26 15236634.85 16792691.97 N-Palmitoyl Asparagine 17511924.94 19236587.58 18534476.09 25760080.63 29363699.64 30820046.89 17638725.05 18006269.22 17902847.7 17257235.81 17184184.95 17025948.9 3-Hydroxysebacic acid 80938124.89 80472855.04 81751195.15 79579034.29 80046516.39 82551519.7 80794384.07 86523337.7 84882904.19 86706470.25 84012594.06 84906019.02 Polyribosylribitolphosphate 12089013.14 11008595.54 12299509.74 11520830.41 10710028.6 11539629.04 24933119.41 21767117.19 22279734.5 22163130.49 22077362.51 20836105.72 Azaleatin 3-glucoside 27011078.19 38475005.31 26079550 38091427.69 24976578.17 27428272.63 86603.34529 457642.5004 77057.45705 220109.9624 359409.7007 85821.76308 CPA(18:1(11Z)/0:0) 69560527.78 64755929.07 65146162.98 69299405.86 65369241.1 65434069.75 33053457.56 41739661.36 40364367.01 40063324.24 38684140.94 40034367.24 N-Palmitoyl Alanine 9959018.471 10019396.04 13045354.58 12937341.84 20693653.58 15780827.75 6774511.931 6224188.874 6921741.192 6825819.067 6818635.692 6314634.346 LysoPS(18:2(9Z,12Z)/0:0) 245584901.5 278854473.3 243797814 292937724.2 322153075 339288572.5 266147193.4 254053534.7 301926370.9 243257912.3 261035114.5 245938067.4 D-erythro-L-galacto-Nonulose 6137538.996 5273627.285 5710146.177 5375736.888 5881685.149 5633764.598 7989496.218 7596130.163 7739640.263 9861935.862 8225607.893 7358691.921 Didymin 65540563.12 65018036.77 64037938.8 66313556.57 64006531.46 63256530.3 8713196.797 11355140.74 10334878.76 12037752.76 12470135.3 9657971.623 Bis(2-ethylhexyl) hydrogen phosphate 14368037.75 13918027.8 13893901.12 12710147.02 10837352.56 11098527.77 1673915.22 1752022.219 1486356.278 1996889.427 1426824.726 1699167.942 LysoPG(16:0/0:0) 255954060.2 249698425.9 289169837 313081794.3 330475767.8 340676286.2 210611385.6 210361249.5 211442469.1 208133859.9 201311984.8 210099761.1 PA(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) 21101164.84 22356523.08 30480025.45 26595986.84 24303685.35 27633777.94 34371695.36 38218162.43 38931616.74 40598003.17 34351306.68 31347946 Ethyl (S)-3-hydroxybutyrate glucoside 1056038614 1051814793 1030389747 1027757794 1024680811 1045434578 1112516290 1119799267 1113534848 1112213055 1096395421 1086556817 Dipalmitoylphosphatidylglycerol 24994551.2 18383860.46 19590211.68 25427638.53 18303052.82 14607201.37 142584.2403 2449973.234 2655377.998 60176869.48 65678990.14 108987060.2 Ucriol 28436825.68 26155932.38 27575584.9 27240077.18 27591252.49 27330141.91 1171666.556 761629.2128 1126996.853 1145588.305 849285.9724 864937.6942 9,10-Epoxy-18-hydroxy-octadecanoic acid 88870833.85 89419394.68 92455026.83 90941547.09 89436683.79 92965015.85 109384105.2 109872020.6 108723806.2 111716654.9 107038547.1 106629932.3 Glycerophosphoglycerol 315595983.8 294151532.1 315962636 287782596.8 295237497.5 329471105.4 427272259.8 423986831.3 423066141.1 422416699.2 436113106.7 404214815.2 (2r,3r,4s,5r,6s)-2-(Hydroxymethyl)-6-Sulfanyl-Oxane-3,4,5-Triol 20760666.98 20896187.08 27090557.88 25927612.68 20774892.91 19252968.7 25866522.66 26600909.69 31071002.98 33956852.99 35172210.65 19898244.33 N-Linoleoyl Methionine 6540570.284 6243905.201 6703229.259 7177323.643 8536648.809 8502981.755 1993212.684 1807141.709 1833326.156 1814561.167 1589368.987 1820529.323 2-Deoxy-D-glucopyranose 6-phosphate 2912970.789 3160811.743 2558948.302 2169588.93 3125778.134 3042353.39 7457122.272 7160491.061 7948618.79 6495124.391 7599919.288 7462994.233 LysoPI(18:2(9Z,12Z)/0:0) 469778706.4 470047914.1 519744054.4 565815842.7 871801751.1 884511796 443273866.8 692948215 710671183.6 722579113.6 501119522.7 483711840.9 3-Deoxypentosone 3292172.544 2982568.906 3283490.309 3216470.856 3592035.795 3021405.505 2962243.925 3134422.84 3106649.804 2739314.219 3284623.406 2875946.266 LysoPE(15:0/0:0) 12808141.06 13375373.92 13023259.99 14194011.14 16635525.09 16382061.75 11856802.02 12752216.99 12137834.29 11073164.69 11687880.63 11229653.44 2-Oxo-3-hydroxy-4-phosphobutanoic acid 3450915.959 3269554.538 3599280.062 3453109.19 3634795.822 3573227.515 1627344.825 1674097.419 921544.1082 1637386.186 1607238.06 1741243.065 14alpha-Hydroxyixocarpanolide 3093072.438 3282561.898 3927454.139 3764463.658 3516153.928 3729764.366 4360364.426 3938583.105 3937113.836 3714292.081 4350272.886 3849863.41 Tetrahydrocannabinol 4023874.685 3630121.672 3955545.288 4557154.832 3437320.19 4208847.483 3657630.065 4247120.959 3103492.52 2878066.353 3572302.931 3064558.832 Apional 17951355.45 17863710.14 17324447.79 18162548.48 18400346.22 17978768.77 18457899.81 17493311.8 17488502.45 19313137.19 16872609.13 17897806.06 7a,12a-Dihydroxy-5b-cholestan-3-one 25449621.7 22344475.99 14913402.26 15379831.59 9650236.299 8701748.829 40146444.56 23763644.05 39390959.24 36085508.05 33301766.81 32812240.28 Glycerophosphoserine 2958989.97 2531246.625 2545872.412 2468197.61 2728810.732 2680814.927 5174685.824 5369954.614 5079551.521 4094144.99 5596869.923 4904065.879 1-Stearoylglycerophosphoserine 12840334.95 12305894.39 15188347.48 14244340.32 15978336.45 20126456.91 3066618.976 2999703.074 2694154.596 2889061.004 2803397.174 2422992.498 5beta-Cholestane-3alpha,7alpha,24-triol 16764265.67 15768805.57 15511478.92 16835248.88 18383702.37 20294818.06 19548912.81 19381510.09 19429890.6 19357565.21 18419288.23 17330556.8 octadecenedioate 140594052.2 81353956.59 79889040.1 96003476.42 80157898.74 148693301.2 57931483.76 56280600.79 56988834.76 58311073.49 97538482.57 53907808.37 17beta-hydroxy-5beta-estran-3-one 13023306.43 12012096.43 11731763 16843117.88 17319072.05 14964580.8 11749494.13 10010216.69 10449864.82 10555007.4 10612793.55 10889957.83 LysoPS(16:0/0:0) 26994085.69 29345824.59 28378597.72 37293996.68 35789689.53 37848417.09 27315243.26 25767443.49 25667429.9 31192192.97 25415129.62 24860161.37 D-glycero-L-galacto-Octulose 411285907.5 390314641.7 388603708.5 375228932.1 395967091.6 414251981.7 417857572.2 464101043.7 459748060.2 414126182.2 435614543.6 416436599.6 1-Octen-3-yl glucoside 39849537.92 39787278.92 39673135.5 39124822.41 38748422.18 40324166.95 31411224.06 26619374.23 26407938.05 25246858.17 25699844.1 26354233.82 Stenocereol 5436141.454 5090608.552 5005267.43 4641561.67 4379102.985 5206436.805 6907113.213 5875126.689 5574430.109 5432510.887 5351452.943 5666114.016 Phosphodimethylethanolamine 69307647.47 59651777.67 70071698.51 61179661.56 63113392.37 72075460.6 110855746.9 103693329.5 111724584.1 110982455.8 107787699.4 106728615.4 Baccatin 22494313.57 23195518.02 28988615.82 27132769.25 24120751.58 20729715.47 36130548.84 32993360.52 18914006.97 33039275.64 29072247.34 32220240.59 CPA(16:0/0:0) 486029543.8 526052498.5 521350538.1 572418708.2 602448003.4 605808904.1 259968677.6 270067220.9 289551435 276514229.9 268429838.1 261282111.9 5-(10,13-Nonadecadienyl)-1,3-benzenediol 10383922.39 8912732.985 11496720.36 10397582.77 10869768.52 12215840.05 28792555.22 24287623.71 22649747.5 24204130.43 23550883.61 22696786.31 LysoPE(0:0/14:0) 9814524.294 10601316.3 11050107.12 11129588.31 11859502.34 12018699.83 11295915.88 11741701.46 11026907.41 11931003.41 10544470.52 10859331.21 Didesmethyl tocotrienol 9685790.4 10012478.67 9428765.241 9307896.215 9023947.7 10613680.12 11862125.3 11514671.43 11510683.43 11860584.48 11358426.62 11221890.75 (+/-)-Ethyl 3-mercapto-2-methylbutanoate 1960951.59 1812648.021 2110454.949 2056784.856 1826000.996 1815454.842 1888362.58 1618096.442 1625209.329 1708433.676 1679926.969 1681378.162 Scopolin 8946745.145 6910146.39 8410695.551 8515171.49 7945729.706 4423392.32 6893498.371 6203055.291 6785529.857 6441169.858 6121875.833 3640856.255 LysoPG(18:2(9Z,12Z)/0:0) 551181036.6 479903790.2 569714766.5 665540342 706149180.1 700829095.9 370269733.9 396303127.8 419807700.9 409312040.2 392758513.1 380291703.6 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 10487500.02 10565004.47 10547611.44 10415491.63 10781480.67 10540221.18 4902136.782 5778097.909 4691467.45 5590452.21 5820087.612 5229843.71 (R)-Pantothenic acid 4'-O-b-D-glucoside 276372480.8 282541968.5 279478266.2 275522506.9 280214814.1 284054294 209126722.3 207824331.5 215779035.6 208719567 203298719.4 204543546.3 Becocalcidiol 11581176 11564445.29 10865513.61 11959881.3 12134056.73 12141330.9 9331058.501 8671913.614 8871709.68 7640815.809 7759805.525 8273124.473 (S)-Laudanosine 2763479.483 2532302.636 2475565.406 3597184.305 3591117.932 3778705.835 1317031.442 1385682.519 1494458.032 1549475.853 1992569.498 1401854.649 1-Stearoylglycerophosphoglycerol 41367025.27 43512814.23 46341183.85 50282429.68 54835910.26 56258400.55 22599977.32 22693932.5 23111925.43 22149145.86 20857768.34 21278543.68 4-Hydroxybenzoyl glucose 7886833.004 7548327.902 7525262.232 7270601.651 7436957.339 8117287.383 8700016.358 8892039.805 8790062.135 9960742.728 9069017.455 8404077.766 1,2-Bis(6-methoxy-1h-benzimidazol-2-yl)ethane-1,2-diol 955649.6067 1071256.84 1367152.401 636099.7396 834325.7919 1107951.713 1909550.655 1470466.645 1340589.369 1878104.08 2216880.862 2084580.439 LysoPI(18:1(9Z)/0:0) 82774473.14 91553703.29 102090626 112674168.6 83726016.25 80470886.28 88345386.44 96554894.82 99161899.5 96196073.93 93618531.41 102376529.7 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol 2742888.896 2256412.755 3284132.337 3568665.802 3895466.358 4198882.64 2364241.207 2144492.859 1795466.296 1543737.424 1396025.998 1727387.08 (3R)-methyl-7,8-dimethoxy-6-(hydroxymethyl)dihydroisocoumarin 35584334.48 21539069.27 25165631.01 28221244.24 22486639.7 21139324.25 26865078.95 27912546.09 27428335 27730008.76 34779119.51 32530198.68 Alternapyrone B 13654565.05 16425224.4 15766344.34 20265560.41 24217830.1 25516060.16 26871239.41 28148296.17 28524255.76 12772535.9 12581681.33 25005050.48 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid 59985416.02 60015140.55 58303256.95 57273226.91 59070027.28 61802982.6 52423011.82 48887893.47 47988631.43 49015766.02 47305413.61 47590216.23 Dodecylbenzenesulfonic acid 183028046.4 178984758.9 182280274.6 217419331.2 224774021.4 235988370.5 212918203.3 223012797.8 229129141.6 225761130.5 216733742.1 220804887.4 2,4-Diaminobenzenesulfonic acid 35851309.12 37952011.59 35836899.76 38483282.49 44540278.83 38217554.58 50703202.18 52037033.38 52533662.95 24366552.97 44871489.64 37000343.91 Sulfocholic acid 8659800.057 8537119.175 9163244.406 11215801.06 9156362.563 8931862.279 332329.0901 98586.46606 1090232.085 980394.5444 197221.5124 320786.426 2-Hydroxyphenanzine-1-Carboxylic acid 1218485.575 1137347.65 1375640.588 1440388.335 1363087.249 1288567.325 1341173.6 1319191.618 1428925.452 1096356.426 1498464.569 1496208.057 Ethyl vanillate 2277694.543 1537901.481 1203334.937 1513514.63 4209975.054 1627392.715 2085655.24 1626470.058 1831043.767 1975155.3 4767767.831 1599558.874 delta4-Dafachronic acid 2026898.326 1475575.683 1889428.209 2469385.329 3049748.602 4100122.29 3207055.12 4077251.584 3919491.309 3339783.84 2454376.388 2879231.805 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate 4578633.81 5449308.98 5267112.587 5688918.858 5462937.857 6100954.259 3697747.169 3557748.854 4199542.482 3895747.678 3848799.548 3314651.413 Phenylacetylaspartic acid 10264142.64 10190364.27 9680539.131 11246904.68 10437589.97 9968868.404 8155174.101 7355647.982 8361145.713 7971968.834 7049398.109 7918262.792 Hexosyl LPE 16:0 5588217.526 4893868.93 5900957.778 6400157.388 8097094.419 6604229.551 7269951.128 7718177.872 7323150.957 7470067.987 6729673.863 7319520.656 MGMG 18:2 1682046846 1918812502 1722193126 2227369799 2183798190 2265153327 1280950160 1289085931 1295142852 1250221558 1245953254 1182563732 MGMG 18:3 148503478.6 157329386.7 163603253.2 164527864.4 169915155.9 174028553.6 80113819.35 82086231.77 76828650.02 77572621.31 73354559.47 78994545.48 Lauryl sulfate 7540415502 7619554936 7758618130 7591084777 7635750982 7914917575 2403406434 2404920043 2485735843 2442432784 2380718533 2345393970 FA 18:1+2O 954916651.2 974161672 952965977.8 913620504.6 954823240.4 925530332.9 322458093.5 325042590.9 334129175 328493553.9 351499030 317224313.8 FA 18:2+2O 37897644.62 39483630.29 38324964.6 40549154.02 37434348.51 41349420.98 25069484.53 25890533.03 26409505.22 25879582.52 26994718.74 23890656.37 FA 18:2+1O 1662456621 1665348104 1632761287 1645474009 1633898178 1684824634 833625327.9 818721758 834597261.3 840441052.2 803265642.1 813399407.2 FA 18:3+2O 695122769.2 530519228.1 525766105.9 709309748.8 516568382.9 534146418.6 431151216.4 435589476.4 596023325.1 443351584.6 590182858.6 421185425.6 Sulfo jasmonate 10304530.43 12075485.8 11762809.17 10566725.15 6339017.713 10975636.03 30765491.39 34394183.32 34308028.74 35163698.18 33918526.7 33477617.56 D-Ribulose-5-phosphate 692835.9168 1755567.872 1562533.525 1566312.785 1629163.052 1568260.757 2369243.743 2302096.341 2719654.533 2218627.518 2339464.834 1927247.037 Adenosine 5'-monophosphate 1885770.978 1618709.181 1781050.612 1948987.987 1536977.558 2064148.682 2535159.429 2395941.325 2511755.033 2305353.091 1761001.773 2596319.864 Xanthosine 26362852.91 27712018.11 28192145.94 24032730.52 23919934.2 27560276.06 43319760.88 51812259.22 50970816.96 44131581.82 50295318.76 50727315.43 4-Pyridoxic acid 83089589.88 97346370.88 81055911.15 90907857.87 95358180.62 100680075.9 176644324.4 132639682.1 151644901.9 134545360.9 123778214.6 123306638.1 N2,N2-Dimethylguanosine 11715741.05 11297548.43 11140853.46 11245548.75 11364838.83 10930877.95 12193491.47 12212852.5 12410798.34 12848663 12060736.7 12139655.47 FAHFA 36:3 39447929.76 47701340.68 42486608.68 42310776.57 47790392.19 49583809.48 31301126.35 27703227.94 28420835.83 25798553.13 29933828.39 21792993.13 Oleyl sarcosine 8346740.138 8648282.545 9510718.32 8757550.339 7893174.247 8369207.019 5372105.405 5384721.878 5906085.346 6233032.354 5439039.671 5406498.27 2,6-Di-tert-butyl-4-nitrophenol 54770561.44 57820243.46 57481016.88 56929170.54 55164904.4 57648975.08 66409055.05 66451604.28 68073345.9 67212079.72 69878481.43 66229292.37 13-HOTrE 381671947.5 388886366 387646852 380302261.6 384495574.6 399640332.3 220143672.3 272510512.4 255324239.8 246888704.7 272318773.1 264304946.5 beta-Hydroxymyristic acid 47964614.29 46733423 47312399.55 46983743.36 46292911.35 48363976.21 34134722.23 34177977.98 34197971.07 33118509.27 38886773.4 32215102.9 P-Toluenesulfonic acid 24119258.34 25191649.79 24713508.93 24160043.03 24500122.97 24739714.55 34806465.68 36598850.21 37001128.4 37829514.66 37213275.41 36932431.06 Perfluorooctanoic acid 23590447.63 25448118.81 23624119.15 25769789.78 24743941.86 25388521 29895935.7 30254556.5 29943495.73 29798295.33 29987840.52 29034361.98 Perfluorobutyric acid 136427368 143051372.4 131573843.1 135400381.2 136856380.9 140229613.6 61789969.54 59172031.67 59522192.31 60510823.25 57865808.31 57581232.04 allo-Protolichesterinic acid 7910713.771 7461984.281 7655473.735 8751641.447 10484732.05 9264414.895 2798924.329 3636294.031 2892969.745 3520090.269 3166475.453 3677044.475 Perfluorononanoic acid 26156018.23 26577866.98 25365946.9 26099662.59 25932186.31 26310423.77 31032196.14 32712604.48 32638532.86 31188150.81 31336823.14 31078283.97 Tetradecylsulfate 1704322424 1739987398 1724430104 2098845750 2350294059 2309056900 599817297.6 691912062.5 633151780.9 615891417.1 578493257.5 592267328.3 D-Sorbitol-6-phosphate 11190485.19 9442575.443 11284203.34 9483998.936 10496933.4 10934757.53 38351637.6 32993758.93 37587568.24 35610986.57 37887592.31 34846337.38 1-palmitoyl-sn--glycero-3-phospho-D-myo-inositol 413506090.4 434304026.1 611941265.8 608721669.8 560317353.2 540021982.8 448224651.4 512209212.8 461378726 469420886 467435695.2 499379875.6 Lanceolitol B2 90224881.42 92929810.93 93147117.9 88142463.11 90236126.42 93388796.2 78365858.99 79597673.2 81872971.35 81758898.92 80774029.79 78127005.93 Kunzeaphlogin F 6864879.554 6681938.697 5748522.652 4921501.246 5978240.164 4618074.739 3643076.974 3030258.867 4618058.983 4885125.117 4255134.809 4917350.351 Mucronine B 178325105.4 174953793.5 171611963.6 174737518.9 174351633.5 174160739.6 78571093.39 80766127.56 84090966.69 82465226.8 80901691.73 81240187.96 PA(18:3(9Z,12Z,15Z)/0:0) 77773534.42 70916440.37 84027245.21 77641115.37 80196077.77 83658151.07 51311993.67 58729780.59 50518972.27 57120548.06 49319723.5 55907774.88 Osmanthuside H 199111016.8 195920699.4 202823536.1 193439741.4 202384600.9 199610317.8 108966783.3 111165878.7 111418700.8 112443577.1 111993606.7 108386131.6 mannosylglucosylglyceric acid 101485179.9 108781127.3 111889206.4 102803063.4 106448447.1 109088037.9 117374460.1 118774993.3 113922561.4 115050470.6 114864216.5 114633264.9 6-Acetoxy-7-hydroxymyrcene-7-O-beta-D-glucopyranoside-2'-O-acetate 33403298.83 35348568.83 35543311.12 32676662.92 33545801.47 34490883.5 22698099.12 22107705.03 22249797.5 22102007.7 20382183.74 21236610.84 1-Palmitoyl Lysophosphatidic Acid 262513571.9 223444885.2 256120248.2 264023366.9 236105062.1 235979427 181473619.3 162295336.4 132188873.1 170106291.4 131701197 161254532.2 6-Deoxylamioside 142701846.6 139835020.1 140358898.7 138808021.6 140044391.9 140937351.5 111515876.5 110780537.7 111100355.2 108416250.1 108736569.6 107891881.8 Tuberonic acid glucoside 42673865.96 44281121.44 45145031.38 43774568.93 44208076.27 43747896.18 30935055.33 33867481.63 35124525.07 34849404.54 35014706.21 33770776.9 Syringic acid beta-glucopyranosyl ester 116137518.3 115547778.4 115918484 115397304.1 117246569.3 119334596.3 95794850.3 94840386.07 95363269.24 94318476.5 94318262.77 90843370.55 porphyrin-5,10,15-triol 39008679.41 32505002.77 39022513.19 36750689.89 37449834.24 38010726.61 70544558.17 71275318.62 69113750.73 65657145.64 68790489.24 66526962.68 GroPIns 195155644.7 176330485.3 190941065.2 177418244.9 175140859 210553863.4 342564688.7 332714857 351823610.9 351408722.1 339018100.2 331085228.6 Leonuriside A 40920564.53 41743652.3 41495025.85 40239592.15 41328087.37 43143250.06 16270007.42 14904052.24 20856065.27 14367285.72 14845666.95 14490719.9 1-O-Galloyl-beta-D-glucose 47012138.99 47912837.45 45558859.25 46527298.9 46275653.31 49093333.51 38744905.05 42273987.64 42480951.67 41280152.55 41110865.52 43144651.07 20-hydroxyicosanoic acid 17782505.89 19524533.25 19639783.82 20500921.25 19962781.28 24820925.3 20136338.54 19267732.8 19352721.22 19894992.39 23645754.4 17398471.52 9,10-Epoxy-13-hydroxy-11-octadecenoate 518703672.7 560831496 543965579 547724656.8 538782315.1 551160379.5 389894300.8 370178907.3 406926166.7 377800687.1 380103563.5 383084485.7 (+)-Neomethynolide 79115577.58 79948140.21 81467176.28 78461990.92 78226210.74 86056680.4 35295161.82 35215767.07 35512984.74 34861222.2 40968503.84 32707175.09 Sulfotyrosine 20690849.2 20537078.18 20331531.8 18958804.19 20053909.62 21097731 15084817.21 15988483.44 16250862.76 16149732.88 15056556.8 15055885.66 N-Hydroxy-L-tryptophan 8801007.078 9070152.98 8754606.61 9352970.815 8395796.667 8869758.902 7423965.36 7614244.452 8638173.84 4121802.687 7794955.659 21410279.41 2-palmitoyl-trehalose 13903305.15 13690430.5 7474565.765 19926003.6 22096254.91 23864949.87 22312364.72 23437079.99 21264145.94 22539827.97 21766056.93 20843353.97 L-olivosyl-erythronolide B 9794071.615 10427377.03 11068742.49 12019481.39 14020311.7 15770573.97 8272294.081 7739489.563 10850103.89 8861090.43 8711815.553 8236116.196 Kukoamine A 56828326.21 87939834.36 63443338.82 75648038.6 118440603.9 89808094.01 52766030.89 54556476.75 75357601.76 49316011.28 69120557.37 66245773.72 Suspensolide E 16301412.85 17374441.28 17430322.74 16034151.13 16468844.85 17250215.72 17563701.81 18460402.42 18088460.46 18256902.23 17493510.01 18062158.02 (+)-N(6)-Hydroxyaphelandrine 51667648.53 50876602.08 52093615.92 47262082.68 49418355.83 49877745.28 13696497.72 13752092.39 14470648.59 14247108.26 13638519.65 13492254.26 16:0 LYSO-PE 730818578.8 709667278.4 698345599.7 777108578.8 799349305.7 811405060.6 786679500.6 889128025 799943037.7 790809518 747113173.3 754774103.8 Ebracteatoside D 8250956.899 8749966.601 8906534.731 9612076.234 7140331.724 10238364.83 15329228.62 15567386.9 15196177.36 15290997.04 14980523.86 14393917.29 Magnostellin B 114354008.2 111867206.7 118781457.9 115072745.3 111108524 114794893.2 26886379.43 26492010.72 28339006.76 29317564.78 28111350.49 26589373.12 2-Phenylethyl beta-primeveroside 1161345487 1142006406 1148870206 1137587790 1135719378 1158099863 543611476.4 566952551.9 563459214.8 558963689.7 549885826.5 554792210.1 Glochidionionoside A 235895746.1 235544732.6 236789482.6 226457434.4 234893334.3 237866559.3 269939142.1 268648790.8 272303472.2 275481732.7 267273190.2 263758927.3 Cinncassiol E 131580604.8 133641029.8 137317562.5 131892990.1 129123481.1 125929366.6 145958182.9 148525985.4 146867214.5 146132717.7 142681723.1 143390005.5 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside 80284437.72 81340023.46 81256620.39 80058070.78 79479731.93 81100346.94 42174755.47 34172965.9 43065351.67 43139370.84 33296694.11 32652011.3 Viguilenin 7314559.932 7085733.237 6720606.035 6555266.651 6857744.26 6947797.997 11304251.1 11500741.97 10902905.94 11171657.73 11644551.2 10827007.18 Rosiridoside C 44246278.1 46283467.94 46620254.04 45972876.23 56850457.48 45573118.42 26711674.18 36748877.51 25136412.14 24747736.8 25132172.32 24768210.6 Grevilloside E 33217637.6 42368733.21 41771945.75 32002526.32 32485157.81 33664567.2 13602471.07 16446946.98 17182055.57 14187508.96 16953182.76 13674338.05 Gallicynoic acid F 279234837.4 284811010.2 230561186.3 293258433.8 279489160.7 298361643.8 213629502.3 218766440.7 220637360.5 224178387.8 215670596.6 208192517 Dimethisterone 38212544.98 38960446.25 37590592.37 34344522.52 33993236.58 33984073.36 1732094.154 2123460.575 1683135.069 1976909.54 1734607.235 1204597.776 9,12,13-Todea 988111992.6 1001421085 971958375 981930854.1 975762320.5 1005847769 466186933.2 471841928.5 478415416.8 486403424.7 467141028.8 458466404 Muricarpone B 29614743.76 31155004.65 30656849.31 31104446.99 29647052.83 30249007.53 11538623.72 12868558.18 12375219.31 13229932.26 12228098.96 11940432.94 1-O-Vanilloyl-beta-D-glucose 31717252.04 39143291.43 31731494.81 32938701.21 33355432.99 32926598.54 29318658.31 30134688.39 30015801.4 28782557.13 29742507.03 28421804.37 Corchorifatty acid F 693042097.4 696611304.1 686735227.1 685300232.2 683614466.2 704820679.7 459515700.8 466768333.3 472153662.7 481094740 466495032.5 454326700.9 Casuarinondiol 17624151.54 17341617.54 16861215.67 16537554.99 17407191.86 18567025.14 21757182.52 21585856.24 21534347.79 21773216.15 20764996.98 21211912.87 12alpha-Methylpregna-4,9(11)-diene-3,20-dione 3093583.67 2853319.587 2717772.774 3442768.998 3026042.921 3702726.905 5132163.907 4514929.36 4813809.098 4230962.849 4341058.083 3229846.911 4-(beta-D-glucosyloxy)-3-hydroxy-benzoic acid 60361999.18 59966412.87 85088745.85 59114820.55 87758413.95 63290740.6 40747236.31 41336176.24 55634007.09 37622181.56 40116472.22 54584344.88 12-sulfooxy-9,10-dihydrojasmonic acid 6142853.602 5376418.137 6193288.106 5112511.521 5104436.358 5814171.298 11746487.39 11350708.9 11092457.06 11869287.6 11289400.49 11259480.08 Soraphen O 234730537.1 238566115.6 241313540.9 231969590.7 234652298.5 240121756.9 230468855.9 230000518.9 232950787.1 232667613.2 230565244.7 222981321.3 Viridamine 3028889.421 2686254.479 2358709.961 2423189.092 2226471.439 2264785.467 3141209.527 2972554.231 3352475.36 3497462.284 3043994.832 3189768.671 3-O-(alpha-L-rhamnopyranosyl)-D-ribitol 5019769.127 5107984.445 5846353.173 5085747.794 5435063.076 4416328.649 2636233.45 2777864.779 2936146.806 2788027.781 2988129.827 2721617.687 (plusmn)12(13)-EpOME 29483173.44 30474714.15 30785160.83 30497047.09 30424791.76 29977192.17 13599802.47 13696063.93 13856702.07 13690437.07 14176975.95 14188416.67 10,16-Dihydroxy-hexadecanoate 96413241.09 98727294.4 96759558.04 97043421.55 96329804.28 95506722.31 94455475.32 98276898.83 95176554 93727743.97 95341794.34 88338143.89 Carolenalol 23470527.62 22241389.08 23148853.55 22885775.11 23547731.02 22026145.21 47778170.33 51060498 48099624.62 50640741.66 48917209.75 48665398.43 5-epi-Valiolol 7-phosphate 11042655.25 10663786.51 12515996.77 11284452.55 11637573.46 11848920.36 9485221.131 7949086.577 8653288.855 9081181.491 8382565.644 7482989.758 formycin b 30253997.92 33328584.91 30261389.67 29876555.61 30197881.75 31636221.76 38308351.18 40399676.98 42819550.9 40989713.81 41481741.13 39566480.84 2-O-(alpha-D-Mannosyl)-D-glycerate 592458376.7 624607405.1 592994641 606366714.5 626716165.8 620287553.2 950725806.4 1017682831 987969519.1 991455565.4 1008285529 978689087.8 Striatisporin A 646672364.7 655808244.3 630625861.8 624905404 658709933.9 649528970.5 943720654.1 945520393.6 953392633.8 982118989.5 972522303.8 925401600.9 3-beta-D-Galactosyl-sn-glycerol 49768896.86 52014405.77 49983889.19 59989903.98 62959291.09 66052207.24 38726087.69 38149372.68 38555208.14 36690104.66 35915340.33 34424588.34 Kobusone 35638204.14 36234246.61 38632542.76 36003764.6 36875537.5 37604196.15 43762064.77 49482271.11 41032592.41 43243506.62 40971228.99 42093159.71 trans-Acetate-1-methyl-2-(1-methylethenyl)-cyclobutaneethanol 23552899.19 22009883.49 22048653.74 22264559.35 21282900.28 22655763.99 67430495.31 71401507.99 68748934.57 68310083.92 67846201.98 65496100.04 Alangilignoside C 243696957.3 230589520.8 242050850.3 238050990.6 232246886.5 246117946.1 28519525.55 29018297.8 29103288.6 28119083.17 29621885.7 29086012.87 Glycerophospho-N-Oleoyl Ethanolamine 437979594.3 444266320.7 489477683.8 315080938.6 266489460.2 440284710.8 219172757.6 222058023.7 400282232.4 397890815.8 234994536.3 240134253.3 Mudanoside B 1281357.842 1151506.307 654365.4516 746148.1779 716040.9554 1058503.2 795469.2119 436540.5249 709140.6648 807342.4004 554439.0065 816235.3585 Mitoxantrone 80207997.77 82108728.48 82166124.68 81315543.35 80720580.21 81235295.32 47619346.21 48666993.81 50673910.29 50213916.83 49532187.3 48635043.75 Ascleposide B 21856300.2 27359901.45 29860340.71 24327692.09 20197784.11 25038827.06 24537609.61 23166306.43 25307166.72 24859424.84 25004579.81 24590575.15 3-Methyl-2-butenyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside 45455408.16 46870684.4 41214131.61 38001532.81 44290209.3 37634049.41 24073304.66 23234961.63 29699718.06 24835626.51 23521096.06 27994766.07 Docosanedioate 4740224.406 4790356.466 4741895.922 5124227.297 5827218.558 7311906.911 11122802.38 10438106.71 9673134.031 10230909.4 9938000.152 8626651.367 Kopsinoline 10171070.89 9940836.697 9714453.219 10154442.81 10305998.03 11510323.2 5728638.998 6129351.972 5916737.508 5758088.492 5500975.974 4881730.875 Sachaloside VII 7782410.629 7632327.157 6824507.145 7629439.136 7077100.082 8058372.537 9094726.479 9645508.135 9524727.194 9877868.067 10306171.83 9265864.144 9(S)-HpOTrE 38290564.23 37211043.61 37954248.6 37460816.56 38327734.64 39567970.39 26316673.21 27234202.2 28161901.46 27158606.51 26958863.18 26942656.01 Abealpha1-3Manalpha 194366934.2 198916199.1 154753057.3 190900689.5 156593194.1 195694625.7 94858750.32 96826638.33 97828663.34 96184655.88 95004706.99 95468964.42 Isotachioside 19147937.73 20586175.52 19774263.65 19078406.48 19515773.81 19541100.95 7798413.822 7057936.58 7019443.076 9073657.975 8470136.619 8157748.223 Pseudolaroside A 7990576.966 7739840.295 7740209.553 7356721.889 7851623.16 8317847.43 8364777.813 8958180.316 7893405.205 7899025.521 6881574.787 7361793.8 Sterculic acid 2233989.779 2591684.521 2473642.989 2762134.074 3209154.994 3489855.105 1939626.967 1961207.591 1975026.407 1589992.267 1495921.453 1528107.14 Hymenoside M 196078577.2 193908263.3 193790250.3 193195575.8 189843058.8 199094035.2 156160830.1 159574608.2 158001245.6 155269953.7 161932263 152480403.2 (+)-Neothramycin B 11346525.68 12261492.17 11317078.73 11791033.81 11396971.74 10921014.91 8811191.69 8548371.772 9368997.725 9034950.179 8964166.748 8895721.912 Tichocarpol A 63585125.25 64434716.01 64703735.49 62501314.66 64730427.69 66675861 73370162.75 76754605.13 74913169.5 72816060.1 74312399.14 74032688.88 N-Lauroylglycine 8755138.928 8849837.921 8319970.71 8648071.602 8461445.821 9056438.989 10116601.73 9895641.206 10506243.98 10081718.16 9805082.871 9977789.999 5-(2'-Formylethyl)-4,6-dihydroxypicolinate 25153628.26 25021460.14 25623624.51 24648282.49 24513346.33 24921890.4 31158269.9 32957540.9 33780870.7 34425181.36 33267284.18 32816178 1,6,8-trihydroxy-1H,3H-cyclohepta[c]furan-5-one 54930476.63 41546407.2 47293283.02 47084453.04 39324655.25 63845441.72 76701808.6 77283583.68 88901698.34 103311728.7 86138041.64 73267480.48 L-Cladinose 15153316.32 17723325.65 16444064.02 17178205.94 16563550.93 16450324.62 22763379.06 23964523.45 23551244.81 22977178.11 22461764.54 22047005.3 Cleroindicin B 6447901.397 3876362.934 1501601.899 1660599.771 9253512.169 1433743.055 2670596.86 2033494.069 2152132.704 3627785.876 12630486.71 1574419.66 1-Methoxy-3-myodesertene 4476513.184 4435717.621 4317376.278 4303002.039 4609761.708 4309190.99 2277224.708 2417297.177 2264775.832 2464693.946 2251485.638 2080716.005 Crocusatin B 2540874.011 2019450.71 1229589.855 748769.1901 4902761.813 824383.291 1606773.299 724007.7422 942699.2475 1778342.677 5665334.603 840594.6549 2'-hydroxypyridoxol 36644261.34 36391950.53 35988535.32 35943844.82 36139443.82 37650547.91 33487729.97 34166471.88 33210278.73 33022598.57 33682572.29 33608010.38 2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid 46268200.24 47262787.39 46651555.09 46831945 46648744.94 48028236.56 41849496.13 40775267.85 42266966.77 42281900.69 42565322.87 41453221.09 Foetisulfide A 305473299.2 358190636 353513484.3 287818171.9 277955850.5 282407405 467232870.1 438054415.8 431834782.4 445992648.1 478345359.9 432184077.7 Eucomic acid 25510792.15 25939146.36 25701810.03 25581825.4 26475551 26076200.44 20928747.45 20302943.56 19849318.67 21762587.83 20127376.19 21637928.31 4,7,7,11-Tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene-3,6-diol 6577355.105 6589370.087 7257843.006 6699296.433 6783294.133 7199706.861 5872674.735 6189084.535 6657034.017 6431771.478 6640930.176 5958597.989 Pantetheine 16398529.05 15641899.69 15891619.19 17541128.71 15732970.09 15125810.81 18500214.36 19367291.62 19514221.65 27973591.39 20227317.21 27726659.5 Tyr Leu 4941978.509 5093953.761 4864934.808 4718088.248 4968616.117 5653607.456 2416179.444 3289444.175 2862134.556 2167255.534 3134003.935 2891851.161 13(S)-HODE 62439472.51 59529410.03 210318385.3 67471109.15 80014633.71 228394235 46166653.91 47469935.22 46564175.4 190672745 50291108.3 46857531.23 Moracin O 23754150.68 14601723.49 24322059.53 14319545.89 20567837.45 23475534.99 31630526.59 30994826.9 32187258.07 32057551.06 30280213.92 32377954.9 9,10,18-Trihydroxyoctadecanoic acid 183737402.8 190116558.8 182728629.5 181950675.9 182891952.6 189439819.8 176479320.2 178255832.8 177209952.9 180044441.3 177439802.2 172643043.5 Blepharizol A 8327453.84 8035885.066 8915275.065 8806730.303 9411131.854 9720236.793 7339426.686 14628120.77 8081261.775 7912680.759 7675127.292 6968504.371 Griseolutein B 2787497.934 2689245.192 2709673.857 2356228.172 2254468.553 2685301.157 1652238.647 1405936.873 1766916.022 1483209.931 1119525.653 1504160.26 13,14-dihydro-PGF2alpha 181192341.1 187143400.4 187351082.6 167957293 183969023.3 183855182.3 198206736.9 237249264.9 221187976.2 202156050.5 196585388.5 192068075 5-Deoxylamiol 20411148.04 20676697.21 21375771 20048559.02 14866171.43 20460214.96 14168572.93 10291506.65 14073727.67 10178657.78 13285046.16 14356551.94 19-Furan-2-yl-nonadeca-5,7-diynoic acid methyl ester 1467667.755 1591514.818 2207286.74 2249946.001 1778998.359 2029059.033 117584.782 157811.5639 271892.409 445216.5323 77887.98835 330343.6826 Grevilloside C 15548875.12 14559660.58 14678678.88 13683074.07 13441227.99 14688570.48 20049781.62 16186079.34 16074436.02 15803696.47 16306142.18 15587163.76 5-Deoxyeustomoside 55882994.01 53959225.14 56024149.6 56370855.04 56042204.09 58956340.11 18243287.49 18583968.72 17762918.38 17705070.77 20744819.36 16682816.39 epoxytwinol A 18952945.83 12969376.35 22302890.3 18346264.61 21664801.08 21076584.76 26959540.05 36110732.81 23340827.3 27411503.09 26875102.38 31027548.54 Lys-Asp-Tyr 16390277.05 19185972.39 16488237.01 16202746.41 17379738.22 15987906.03 18396882.76 21340599.3 18928678.01 19105920.21 17722524.3 17566177.35 N1,N8-Bis(4-coumaroyl)spermidine 1919021.534 1471142.054 1779864.899 1746860.661 1483290.136 1472212.562 357056.294 194304.8932 398596.5514 234722.7435 228444.4658 94198.68183 Wilforic acid B 65827767.52 63968930.41 68694589.55 71879855.08 73931764.49 77361193.54 114324768.4 108013683.2 111454512.9 110440815.9 107641099.2 109732779.3 Comnostin D 70623330.72 69555895.84 83025711.97 95140981.31 104146848.1 112393511.6 129123536.3 124347169.8 127973946 123918702.5 123474401.6 120260063.8 Antcin K 36589649.46 37106818.74 36765009.29 35394108.62 36015321.59 38703236.02 71496964.53 73792909.14 74706468.68 73085208.95 71952646.17 70137024.03 Multifidoside C 23911833.36 51927810.92 49258258.41 46240093.79 48519738 51917121.95 30497380.01 28891313.72 29794350.87 58405054.45 45150664.48 53759151.95 Glidobactin D 352316498.9 439815435.1 449173087.7 348657682.2 431441045 367882573.3 285546714.6 296036502.5 319354035.5 289587864 297374935.8 289026269 Alangilignoside D 30858206.75 30976169.92 30894880.18 32848994.81 30194619.27 33542477.93 3664201.594 3525345.663 3502974.141 3841243.324 3745273.721 3860089.288 Antibiotic BU 2867TA 453329852.3 459198978.4 460723388.6 471656273.5 513443196 486351237.7 416609594.1 419883516.3 419971631 494037987.2 414307855 406256091.7 Tetracentronside B 3235456.579 3232485.063 2985001.217 2993375.488 3736246.573 2068125.43 136998.9344 270409.6044 283793.1777 58351.06761 133893.6786 292500.9825 Bungeiside D 58883227.4 51197277.76 49709907.54 49583746.94 50871741.06 50078256.08 38715192.76 37732373.21 39762774.87 39791631.72 37639328.02 37516738.85 16,17,18,20-Tetrahydroxy-10,11,14,15-tetrahydronerylgeraniol 268908229.4 257277948.6 279113104.7 272747351.8 274024016.4 268266256.4 390470125 395807694 380982191.8 396352630.5 380244181.4 381443899.9 GlcAbeta1-6Galbeta 28230815.53 25551215.47 26583082.08 27281011.01 25300272.19 30683006.77 45990458.78 52991097.08 50772015.2 51240770.26 53971456.12 49327247.78 Tetradecanedioic acid 12125402.78 13195067.83 13039194.43 13472276.71 12317530.64 12813354.47 10418860.37 14786793.99 13204708.88 13716821.87 13131111.63 11496308.71 Ketodeoxyoctonic acid 77777451.37 78724710.73 95105830.91 92622587.97 77466055.02 84281212.16 43422594.1 51635178.87 50781651.43 47747827.48 49780664.13 47507283.5 N-Succinyl-L-glutamate 5-semialdehyde 12267248.14 12119014.63 13198143.24 12956795.75 12225021.56 12946878.87 10204917.44 10487017.53 10161136.86 24308067.2 25140371.89 10373586.91 4-Hydroxyphthalate 1020822.516 817113.5174 635196.1583 464258.3456 1186377.323 707849.088 973531.9461 874080.5269 1109264.454 1099508.216 1785037.787 581455.6228 Isoochracinic acid 1378775.791 1075392.277 1138854.776 1043908.121 1553085.838 1700328.586 2034428.051 1851982.716 2071922.279 3510360.197 2182403.412 1566928.563 N-Undecanoylglycine 108618980.2 111392914.3 110840533.6 111268452 108323934 111633854.7 64276426.04 66287503.79 64566871.51 66953811.59 62808778.38 61965995.35 11-deoxy PGF2alpha 2007830.225 1975913.74 2185079.21 2527906.419 2145879.286 2513634.197 1384610.472 1544773.894 1492434.824 1591132.16 1546309.808 1495819.864 Macrosphelide J 33250571.75 28195186.1 29075185 28611699.2 27462709.99 34166152.08 20101271.65 19993557.91 20566479.31 21181507.31 18662157.44 17732199.25 1,2-Bis-O-sinapoyl-beta-D-glucoside 59063937.7 58366256 56682180.75 55501044.53 57218264.48 58528233.44 14690365.79 15526170.68 15373872.44 15151372.13 15248061.76 14941922.48 3beta,5alpha,6beta-Cholestanetriol 17966012.47 18265290.19 18702288.53 17894969.15 17410113.95 20304776.19 72758693.21 62409763.04 68396921.5 58728336.46 57911856.04 54056234.24 7,11,15-Trimethyl-3-methylene-1,2-hexadecanediol diacetate 23388272.53 23106099.12 26701538.54 30379130.41 30249629.78 29848049.79 31523775.42 30729972.6 31786734.01 30943049.48 29234609.56 27051168.98 (3R)-3,20-dihydroxyicosanoic acid 113258166.9 111248029.1 107285945.2 106753544.2 101716496.4 99125458.57 100502775.6 93046184.45 99889268.96 98472003.39 94044541.57 95619132.52 Paracetamol sulfate 3292790.896 3607483.268 2745123.184 3278906.356 3395623.837 3510440.223 2096227.455 2306773.608 2246781.223 1579522.476 1654110.532 1941984.2 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 8404594.899 8702080.599 8335521.756 8435891.785 8684686.649 8997964.878 4283705.641 9773347.244 8434142.364 9244835.816 9536545.321 10077817.01 Homoisocitrate 143790101.4 144929905.5 146619868.3 141091896.8 208520132.8 157612948.6 135274460.5 148397728.7 212210054.4 157272813.7 126122569.9 156762871.9 cis-2-Carboxycyclohexyl-acetic acid 5718733.259 6278495.215 2518242.935 2937206.369 12640800.93 2457547.875 2261457.162 2029327.202 2849531.111 5971580.675 17129200.51 2359227.956 3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-oic acid 73063677.95 68281997.82 91462247.96 88740465.24 82249025.15 84015762.11 53991564.94 55873314.63 50916448.68 53608507.22 52131053.76 54794194.47 Bacilysocin 16772465.08 14947757.43 20523382.16 19875443.66 23158865.24 23165420.75 16125197.75 15402623.27 16079011.55 16774236.08 15172203.1 15169204.93 Trp Glu Ile 13538337.77 14660407.77 12936123.55 14345540.07 14613802.3 15654718.36 9412492.479 8500324.441 9057839.313 10279362.44 9751505.382 9356648.548 Effuside II 65270425.17 66443832.38 67850442.06 66744181.89 66480194.91 64956318.9 77415810.44 80729909.89 77631745.46 77039725.36 74220430.09 73707147.92 Icariside H1 11138135.12 11439237.15 11571020.49 10855556.87 5902923.804 12516439.2 11652081.66 12020470.64 12038375.69 9352037.789 11337847.06 10788172.55 2,3-Dkpgf1alpha 109192117.1 85723667.51 83057827.31 77755855.79 95887255.55 84173958.32 96891047.86 99858748.28 106583181.2 86730449.3 101619316 82715418.81 9,10-Dihydroxystearic acid 74536228.86 67872520.54 75006073.97 67276611.42 66208735.63 68111892.38 44498503.46 42172083.12 41190240.61 42007183.95 40585715.98 40827418.21 2-(4-Hydroxyphenyl)-1-nitroethane 5775187.269 5586554.019 5434901.622 5795242.828 5974362.331 6206507.138 4438840.95 4522532.547 4613994.501 4482308.275 4324892.826 4182818.532 2-hydroxypentadecanoic acid 26192760.19 25806527.65 25763906.08 28606724.91 30930137.21 31416858.31 33396869.53 32078043.85 31730674.72 32120667.01 30093185.23 28255688.46 Sporovexin B 6679497.558 9217553.267 6932169.282 5466630.245 5951550.866 9045096.344 13378259.29 13730867.18 13602657.86 8049491.521 13300957.14 6950236.536 1-(S)-Methylbutyl-beta-D-glucopyranoside 3085731.481 3081993.126 3248825.692 2615491.097 2967275.195 2887490.115 2228633.728 2049778.665 2131537.056 2152597.686 1994104.509 2300145.449 Staphylionoside J 12548365.22 16267858.05 15353581.71 14806488.91 15148949.79 15829974.29 9603072.649 9966287.73 7499233.619 7415654.023 7401777.6 10020834.54 Phyllanthurinolactone 143743960.7 146241385.3 143969004.9 142814049.9 142495838.1 144808460.8 82583986.76 86663206.66 86833349.83 87417710.6 84687479.31 83821752.54 Prephenic acid 11480180.98 10872200.8 11591228.3 10042212.86 13210805.97 10536993.99 15871705.95 17074959.86 16871549.42 17226611.75 16004696.04 16418527.76 3-(2-Carboxyethenyl)-cis,cis-muconate 24452887.43 25786937.32 29526030.98 23651011.5 25118981.24 29634118.81 43816585.55 44349924.56 43366112.74 45742712.25 47473642.22 49715587.47 Oxaloglutarate 68365858.37 72225663.93 68671842.34 66686922.7 67109580.12 71240579.82 31794734.33 29148675.36 34216394.8 21816538.47 32642198.04 32174588.21 5-Hydroxycoumarin 960465.9501 975366.1054 984193.8894 844208.4892 1031338.367 776197.4156 1304358.164 931975.0773 1437992.665 695508.899 1218071.785 1195089.655 1-NBD-decanoyl-2-decanoyl-sn-Glycerol 50789359.06 50216854.37 52050924.12 50017551.31 52021725.25 52117567.12 33220161.89 34798668.2 34824864.03 35353982.74 34578554.34 32030885 Stoloniferone G 66260475.97 69126594.6 78607629.67 85285381.51 87417276.96 89767672.73 70014196.4 62406442.4 63441448.33 68464303.94 62472103.25 64960740.63 13-Hydroxydocosanoic acid 31423573.94 32198571.34 30812028.94 33940930.75 34172603.58 39387572.07 76108780.18 70603136.06 70564128.28 68549880.44 67587216.88 67667417.4 (-)-Methylenolactocin 33563898.6 33785708.72 34954748.52 33917924.13 33685947.37 35287517.22 63165961.74 63091903.74 63873044.56 75509172.44 60980838.76 61506316.22 Trigilletimine 24548613.48 24515755.62 24369813.7 23311045.43 24314766.49 22627304.24 18050549.77 17353425.54 18415148.24 18787210.63 18409978.64 17915252.36 6-Hydroxymyricetin 6,3',5'-trimethyl ether 3-glucoside 7421024.08 7840296.27 7601041.427 3004936.374 8107089.148 8297113.662 2115654.038 2962797.252 1745762.23 2743693.593 2011335.305 2151251.025 12-epi-19-O-methylscalarin 54911441.55 56530910.77 55149633.2 54660941.26 51998560.46 56612936.63 29495218.32 27084498.45 29061650.41 27984115.81 28954247.2 28742870.99 21-hydroxy-heneicosanoic acid 20024812.83 20510766.26 25042110.91 26502542.49 28862066.85 21766798.83 18108418.69 33543141.59 19776492.45 36319613.35 34174928.15 31414023.18 Topsentisterol C2 13869802.02 13456088.3 13727405.17 14401453.11 13138376.25 13962584.46 17541391.81 16703763.2 16118104.66 15964939.45 15933314.52 16428249.65 sasanquin 25493275.33 23055902.46 26648599.91 59204187.24 22972412.46 22623513.43 8752215.632 8489317.135 9824887.965 10073400.1 11400144.29 8936165.063 Goniothalamusin 13064539.94 13571117.17 13052253.67 17783651.65 23919847.06 24225243.24 16223493.33 16703155.2 16978167.6 14172015.62 13880614.31 13297247.1 2,6,10,14-Tetramethyl-6,10,15-hexadecatriene-2,3,8,14-tetrol 8-acetate 73195807.52 70136888.83 79979014.83 71042536.44 70452362.09 73742358.84 39048622.81 41233738.44 42527362.89 40042313.26 42381905.75 38672834.74 Polyrhacitide B 157630174.1 98910774.05 156244320.4 109745779.4 175882118.7 99985411.91 111668478.5 116955722.4 114908952.3 117252889 115140097.3 112545126.1 D-alpha-D-Hep-(1->6)-beta-D-Glc 18976924.99 29921516.73 20329942.94 27262234.26 18586863.17 28089016.89 31126362.7 36090896.87 26721983.2 22199602.67 24134349.19 24105221.59 (2E)-21-hydroxyhenicos-2-enoic acid 9115339.945 10718564.41 12507818.63 14108973.03 15088174.22 18576178.21 17932767.8 17965248.08 23168525.21 22575240.02 22043789.2 21098916.23 15-HEDE 6544467.713 5657543.48 8488664.544 10247981.81 10127450.11 9431611.653 10157370.89 8273935.107 8861801.554 8552696.155 7532716.929 7421138.641 Psilocybin 17432990.91 16717361.65 16742995.98 15768897.51 16890246.17 15814591.78 16195156.19 15809569.73 17123723.94 29524882.45 14840123.17 20573060.3 Hexane-1,5-diol 1-O-beta-D-glucopyranoside 1113600.2 1592323.792 1353204.947 1514362.135 1443102.784 1338187.781 1084401.182 1391575.968 631053.3043 600132.6694 1074006.387 902965.5998 Hexadeca-4,7,10,13-tetraenoic acid 12311101.37 12682673.65 11823084.98 12246790.24 11787404.6 12242794.33 14298760.64 14996737.6 15384565.3 15213384.84 15086855.79 14986053.62 (R)-(Homo)3-citrate 479454.9932 736695.6335 609631.3028 538461.8917 883520.4401 692580.2438 451521.5823 997713.6482 294953.8701 387264.3277 305771.2731 375186.047 AminoDHQ 60517349.83 61197773.7 61994757.4 62134314.22 61103359.58 107179980.8 28623005.92 28696814.95 35483155.34 30169830.84 30544768.47 35587617.82 7-Hydroxychromone 1345522.606 2462980.939 850013.6699 992049.5371 1384180.079 1410168.08 1410605.22 1100466.341 1569557.271 1040425.541 1497159.838 1118391.466 Oxyphyllenone A 134733700.1 130631233 132489642.4 131473420.5 135369145.2 137246839.8 175384259.2 176622279.3 181925493.5 181022871.5 179803563 174631303 3-Deoxy-lyxo-heptulosaric acid 38396120.86 39507096.19 40425161.18 37208695.37 38323824 37330452.67 35171897.01 33277235.23 36668782.93 38042606.45 35337091.13 32931681.96 (7S)-Hydroprene 4504648.207 5070867.497 6143240.154 6575841.776 6662707.292 6692787.551 3767974.427 3021257.371 3282194.812 3210481.857 3575888.621 3630906.264 9-OxoOTrE 73809819.84 74629751.01 73647221.07 76985926.9 74031490.99 76726789.88 61342093.37 57826105.3 58917112.28 59169460.03 57659470.07 56183967.25 Phellodenol F 35446464.39 46130355.02 36866006.27 40053922.71 42573323.67 33473026.44 28099498.4 17091024.58 23394858.07 17235327.96 23313548.35 14794884.09 20-hydroxy-PGF2a 73665260.07 24433054.22 34681732.7 25592982.54 24624300.69 25377261.33 29763077.78 30956631.81 31429350.29 32120298.73 30545852.68 31096278.45 Lusitanicoside 39182887.74 37822438.21 39023506.98 36868108.1 38048705.1 25477321.06 19539000.26 19430854.12 19779674.2 18232094.25 18446008.35 19077108.07 5-(8Z-Heptadecenyl)-1,3-benzenediol 21058726.65 20472450.38 22299476.8 21424614.93 20920716.12 30031564.37 65029424.28 48243108.66 47975921.2 43597077.46 45122282.72 40391151.66 Kynapcin 13 6236257.714 6743834.421 6557436.889 5223795.712 6199879.007 6371464.542 7564434.788 7994709.901 7632264.464 8394764.016 8029418.6 8242572.274 Neobritannilactone A 63789471.76 65050456.55 64540632.71 63836419.06 63067688.19 69654696.79 81600346.12 83483093.88 81012709.6 83065154.51 81851447.54 79839520.76 9-O-Methylglyceofuran 6080444.925 6507540.107 6075259.428 4604445.998 7654134.833 4554204.45 3292708.694 3565975.764 3406355.103 3273794.804 3830535.21 3422015.526 Dendroside F 42697796.92 42237117.96 41925505.85 41604802.7 41606261.12 42263342.81 33072308.31 32971613.81 32815704.93 32838922.63 30340351.9 30922979.53 Levodione 15671601.34 15944490.63 15406775.29 16571737.36 15147769.41 15710860.13 19218330.27 19797389.72 17360818.35 18284996.87 16371426.47 26123268.32 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 3078995.935 2514406.811 1551303.254 1054280.542 7637002.554 1039213.385 2811241.841 1389257.642 1378190.895 2899951.553 7812762.285 1153196.008 Norbisabolide 7566141.645 7780533.476 8353689.614 7782919.68 7306676.345 7040436.26 9032707.865 9394991.921 9087384.776 9979878.049 8553765.202 8809195.173 Formyl-5-hydroxykynurenamine 12152914.03 12222008.97 12524504.14 12357402.4 11929554.83 12696763.07 8852034.829 9163009.216 9135558.234 10058968.74 9194329.585 9412544.293 3,4-Bis(methoxycarbonyl)benzoic acid 61994958.24 60271910.08 59719560.39 59951671.28 62453630.66 60497067.01 76464533.87 75164146.08 77133286.35 80461894.09 75407717.85 75067022.42 2-Methoxy-6-acetyl-7-methyljuglone 1158446.505 1350511.934 1120930.02 996838.5743 972358.2133 1546714.256 1582495.117 2250744.365 1963025.505 2022671.81 2425109.24 1502575.935 Hydroxyacetone phosphate 97559712.39 175775855.7 171946035.2 165813490.8 86445862.19 171145064.3 93602630.17 201883862.4 202498523 199585961.5 193658680.7 195862128.7 (1R,2R)-1,2-dihydronaphthalene-1,2-diol 750062.3942 819685.176 414860.5456 441732.3321 2052327.295 675729.3048 764950.5182 613975.3217 868531.7355 1070983.526 1207790.728 538801.5313 Casuarine 35457797.64 36206804.96 35282557.04 33776390.84 34291154.34 36314943.21 23032910.87 23966531.27 22859393.24 25364106.65 27382488.86 23640947.75 N-Nonanoylglycine 32867580.99 34371008.16 33957391.04 34909336.15 33275249.2 34672001.97 7136157.497 6870009.545 7742538.822 7665076.277 6804466.564 6837875.962 7,8-Dimethoxy-6-hydroxycoumarin 30578723.58 30207176.5 30655574.1 30002175.49 29483910.07 30200862.84 44692973.31 43829847.42 45163343.42 45860598.36 44030597.48 43285482.01 Annuionone B 33067644.19 26461372.54 34366744.07 33440043.71 34989554.07 45675593.25 45155343.74 44844233.15 45361263.43 46484125.5 45062209.91 43257767.72 N-decanoylglycine 64800356.11 63189830.15 63427018.61 64753628.97 64012085.33 65445110.14 10651813.82 10220361.06 10354968.71 9322425.086 11229724.7 10860015.03 Jioglutin C 21202389.08 22016146.15 20811552.39 19667169.61 19345564.14 21524806.99 19779703.24 18190804.72 17632116.47 18081922.86 19851661.55 17999425.28 Lemnaliadione 34003640.94 20321871.84 31364608.45 33667921.33 19164096.44 32596509.75 32250165.8 18924862.58 33061577.92 34976325.73 34018596.76 17298695.42 Dioxolamycin 7275433.084 6266500.107 6056030.355 6232795.047 6336470.468 6903124.53 5300060.792 7424192.444 7060241.525 5105688.432 6973510.935 5369616.915 Dihydrocitrinone 47190195.48 48169089.72 47903413.54 45762878.74 47358882.88 47006040.19 41826001.58 42013667.96 44274482.79 43549821.11 42774231.62 43200466.76 Tridecanoylglycine 14674149.14 15119697.89 15037145.1 14667921.15 14999336.21 15037876.43 2532524.092 2647033.15 2459204.667 2437640.512 2722370.239 2883439.947 Myristoyl-Gly-OH 5402912.669 5458227.161 5567257.806 5682649.702 5898201.858 6634324.455 4852041.329 5185277.66 4696017.258 4899376.013 4728609.341 4873642.439 N-Glycosyl-L-asparagine 9177486.635 8378772.094 10758803.41 8014685.277 9200164.857 10208941.55 1369931.95 1178197.727 504884.773 1089773.332 1641535.488 1149228.414 Icariside D2 11228362.57 10781497.28 5094904.737 10117716.31 10224539.17 8030515.954 12138974.46 12950479.23 12532267.11 12502459.35 12955563.29 11934900.26 5'-Hydroxyasperentin 45884507.42 44691759.51 45139497.78 45946798.75 39066152.7 47287917.07 74618354.49 75572605.21 75630079.2 78530445.28 77497294.23 70493978.68 Fortunolide B 11104736.36 12173065.45 12069333.75 11749701.25 11705949.6 11830748.44 7973936.352 8229477.247 8732833.855 8594284.361 8486540.959 8150204.372 2-Oxophytanate 83444781.65 31841084.01 45924853.09 36353635.93 36117870.06 56762479.85 37615927.74 31612191.96 28374389.18 29628506.07 30631362.07 36974467.23 Linoleoyl glycine 13175333.78 13998210.1 14908229.44 17023286.12 21191701.81 20803754.98 7758197.504 7103386.322 7960943.294 7524356.439 7001083.817 7363732.87 Melophlin E 34241586.7 34545394.24 36429756.82 38913969.8 40299659.86 41315511.49 17632818.04 17087078.44 19427421.95 17421364.02 18431596.79 17654266.55 5-HYDROXY TRYPTOPHOL BETA-D-GLUCURONIDE 15552109.45 15212540.67 14852393.61 14221789.48 14610102.97 14242748.41 13472759.93 13606016.44 13503935.2 13472566.91 13741876.98 13525552.24 Lariciresinol 25335398.88 25323446.67 24928645.74 24670356.49 24594934 24978240.77 7982637.112 8065179.814 8595124.648 8483952.222 8469289.29 8704993.457 Melophlin P 5035468.48 5518183.457 7240727.219 6209490.438 5868157.534 7865093.765 1919806.775 1194283.624 1314178.797 1541456.988 1762473.038 1492744.868 (5Z,8Z)-tetradecadienoylcarnitine 11838207.06 8075679.711 7430310.573 8333660.718 7582050.709 8210948.062 2841358.737 3086889.239 2454585.927 2497200.207 2673873.417 2961639.282 Semiplenamide F 16729486.43 16734829.19 17786478.78 17015620.03 16584829.12 18820346.3 13026135.04 12080587.11 12577883.48 11916997.29 12113627.49 11478407.52 Besarhanamide A 4666940.958 4559484.952 4750765.125 5115126.819 5136174.112 5423210.567 3937446.994 3551204.616 3154148.528 3694965.861 3754876.618 2939599.684 Semiplenamide E 6840421.611 7052876.021 6853633.071 7133043.108 7130531.994 7939782.256 4222999.655 3830120.022 3784099.144 3169595.845 3644796.364 3650307.132 Conyzatin 7540524.781 6585058.974 7965886.137 7472289.151 6988389.29 6494159.684 13132141.4 13016863.49 13106623.73 13589738.22 13712491.33 12405851.49 Celerioside E 24945024.67 25436127.16 21534788.4 23467718.15 21294119.87 24090660.2 40692793.38 40907996.45 42093953.6 43846279.54 46078569.85 46560924.85 Malyngamide W 7026319.609 7652455.093 7886290.491 8780155.597 9415928.806 9655346.353 6251430.276 6010355.578 6503556.157 5497446.371 5512470.552 4937155.173 alpha-Maltose 1-phosphate 47510212.8 40819370.18 47898917.66 41670264.07 43410967.88 46140967.69 82192645.38 75548669.08 78145707.62 80434089.22 79705136.85 75183265.61 Adenosine-5'-diphosphate Di(monocyclohexylammonium)salt 10093959.67 10205679.74 10266381.1 10264281.28 8404784.542 10729256.46 17507981.69 19112261.13 17137223.92 15757039.93 18574183.55 18286712.62 Tortifolisine 60656838.86 57154236.92 63977928.27 64675843.13 54206444.75 51078307.76 34737951.75 32838446.8 34203568.83 34599495.19 34863418.2 36373408.81 7alpha-Hydroxy-3-oxo-4-cholestenoate 19620431.16 19336102.52 18898478.11 20691609.13 21933527.48 22579381.58 22758645.57 20725033 22787050.22 19477260.37 20085708.63 19176607.74 Lophodiol B 26895919.21 22938613.26 24775399.15 25398755.86 22787683.9 27189174.23 24294610.68 24258761.78 24180369.57 26386107.08 23392833.25 24668290.33 Blazeispirol V 4285829.077 4084698.971 4747812.637 5001913.856 5875969.806 6352917.222 2447457.914 2234442.692 2509754.686 2309168.308 2102006.439 1891648.901 Wahlenoside A 49755231.11 41554029.83 40756308.21 41790642.24 46723529.17 41829753.76 17046907.13 13234003.1 13502625.06 13720693.84 13916502.18 14076908.48 Stachybotrin C 15004380.8 19445731.76 9306527.251 11839343.27 17379437.25 21745083.76 16893074.68 16349823.38 11944182.48 13764476.57 14483265.16 14467860.13 Sedumoside A5 727660.3148 559431.5214 1003257.083 646815.722 665987.8185 782233.2207 2823665.801 2988757.799 2760125.442 3561033.359 2227628.251 2912976.339 Annomuricatin C 6953538.269 7807172.578 8401887.798 9692371.297 10195280.54 9876521.068 5140077.699 5962426.277 6245053.688 6299832.896 5206936.082 6103280.024 Gnetifolin K 90806891.44 91284311.06 92525701.22 87937095.46 86340558.35 92780817.55 20063059.81 18823090.65 20129242.52 21042600.3 19900138.63 22273965.26 Clematin 20103563.71 18644737.77 19822620.04 17743036.01 17267955.6 18376909.55 8676451.421 8900130.436 7338497.733 8759655.647 5858678.337 8556769.974 Steppogenin 4'-O-beta-D-glucoside 924550.563 856016.4202 1397002.589 1772567.841 1473662.233 2321260.298 5233147.548 6180771.928 5634718.887 6237363.038 3939809.799 5752809.953 Itoside I 22873460.06 24059515.05 23030537.5 22724476.13 23449388.6 24080770.55 10963653.12 11208339.72 11981177.24 11225691.41 11130385.35 11327800.1 3-O-methyl-alpha-L-rhamnose 20448694.56 14335986.5 20893556.25 19913690.31 13698386.16 21397753.04 30395304.63 31472362.4 32606239.17 32322614.87 23021167.04 30352928.28 Squarrosin 13511753.47 12767801.82 13147314.46 12727526.24 13487544.9 12943019.45 4636602.089 1253701.289 4661588.605 3972804.027 5380392.832 5457277.056 Monocillin I 6324010.029 6636625.77 6425110.96 5699135.278 7579130.029 5653864.79 7721874.488 7056795.627 7472806.289 6953998.162 8095138.196 7698724.778 Muricatacin 28157004.07 29112222.75 20503887.15 31822711.33 17320252.5 33297402.02 25705564.22 31324637.04 17392080.07 31360405.77 16047623.91 29245862.76 Asystasioside A 3143771.073 2766659.239 3205766.839 2779148.758 2884843.882 3099722.396 8185626.293 8443756.741 8992114.837 8950850.171 8289333.195 7948484.382 Murrastifoline C 4457798.254 3701621.651 4575630.304 4556318.176 4130972.661 4635696.013 643979.603 148964.5954 563639.4032 320690.1561 498250.6229 595292.4797 EPIAFZELECHIN (2R,3R)(-) 6423230.26 6731646.365 5877746.768 6405678.277 6355597.873 6903207.161 6430141.831 8237317.578 7501475.466 8365848.585 7466173.642 6946323.374 Piscrocin E 11750123.54 11017902.73 12136483.02 11875601.18 11439288.64 14995679.09 23268826.58 20145112.28 20275292.48 22366356.83 20285900.02 22001375.96 3-Epiphlomurin 14815717.64 14318516.81 15706661.38 14296069.72 14403747.36 16852807.65 9381604.88 9988472.628 9901155.961 10442597.97 10514817.83 10078865.64 (+)-8-Hydroxy-alpha-conidendric acid methyl ester 47995156.35 48467506.67 48104277.54 46030521.37 46708155.68 50902064.16 18799782.61 17556572.86 18551344.85 19696402.17 18855524.1 17737539.74 Phomolide A 108940236.9 109391911.5 111386474.8 107439676.2 110803455.6 112171477.7 137647878.8 141269067.1 138260548.1 140582112.2 142631857.1 138360108.2 Tensyuic acid F 14518259.03 14245456.37 14097355.61 14555868.09 15405335.35 14221731.44 10386625.47 16730087.41 16515894.23 16406317.58 16652757.42 16540316.69 Botryolide C 20644987 19464372.18 14866841.89 21298349.45 20325108.34 19834457 26004272.61 24283014.05 25293497.2 32375103.75 25371571.6 26120434.94 Pentamethoxyacetophenone 177116611.5 184012896.5 182189227.5 180594652.5 176383364.6 179679803.3 246562124.9 257290899.7 271620977.7 270871416.5 254479180.8 264208538.2 Loliolide beta-D-glucopyranoside 23815223.13 21026868.43 21166668.2 19901619.13 20609885.56 21260584.02 15977434.89 16081811.16 16413855.53 16935255.77 15562452.27 16996867.06 Phlorigidoside B 178137726.9 182159432.9 176226560 178821872.2 178612008.8 184452737 226857236.6 236208615.7 236898466.3 230963486.3 231198698.2 229137661 Swertiapunimarin 75682894.13 78999643.49 76399666.29 75585038.36 77139398.53 76014016.06 16143642.52 18684174.01 19906874.38 18703754.95 20197534.11 17996791.44 Thiazostatin A 2772962.881 3031823.274 3128753.556 3097883.889 3041288.485 3084845.947 3312805.449 3210720.505 3392774.806 2586771.398 2981739.124 2846252.727 Diospyrososide 43848997.89 35239730.34 42599593.67 41182478.43 50652445.63 40527857.27 51869556.8 47407272.38 53935819.12 53078048.9 52815664.75 54864760.29 Citrifolinin B epimer b 602846142.8 615914700.8 606782246.8 593725574.4 600435206.6 602469284.4 856888122.4 869432209.5 890471185.9 896487082 872736225.3 861010922.8 Bis(glycerophospho)-glycerol 2925513.281 2990210.251 3367344.465 2842334.322 2711759.328 2900939.573 3061887.449 3179625.64 3175013.602 3542386.103 3492471.74 3158099.46 Apigeniflavan 5-O-xyloside 36360190.2 40154552.86 37211103.2 37789561.89 36926011.34 37040227.26 54593068.16 56170742.74 57271122.77 54863736.41 53533010.64 54466142.9 alpha-1,5-L-Arabinobiose 66926008.64 73650820.67 74134716.5 69943552.61 68416975.8 70044524.37 207430703.7 228460951.8 213396236.7 213211319.1 217697312 210811566.9 Acetyl-maltose 15698595.93 21498109.45 20417160.42 20198087.19 21735128.01 13448936.81 35725848.43 38572243.52 33339201.73 36552130.16 30324027.43 30932506 2-Formaminobenzoylacetate 121507248.2 119997333.4 122216517.6 118071399 118099336.5 124762216.1 22466479.03 23497451.64 23863528.73 23715819.63 23169793.37 23015066.19 Ancistroquinone F 32606127.91 32305501.29 29613928.56 29765630.84 29275589 30184265.19 36805624.08 37302232.49 37904114.44 39186053.65 38934630.87 36208532.72 alpha-Hydroxycycloheptanetridecanoic acid 35121602.91 28080812.56 47597059.43 32806851.22 36642564.06 35771315.61 36940602.48 36074219.22 42766335.07 45157185.67 63838086.32 57614487.99 (-)-7-Hydroxyspectaline 6271182.388 6002460.501 7051971.299 7208289.548 7634613.791 8220827.962 2374368.831 3561688.447 3889912.642 3499880.552 3162051.57 3613085.175 Neovasipyridone B 3914624.003 3662594.844 3486299.74 3739837.572 3951033.137 4334018.297 2113517.084 2435979.665 2341660.178 2066126.537 2347725.694 2012620.325 pantetheine 4'-phosphate 11984682.77 12192915.15 12236615.91 11975974.59 12263923.41 11981116.17 14780176.67 14188761.14 14983585.11 15626157.74 14857762.14 14657038.91 Madangolide 3725172.509 3842198.019 3739016.122 4235378.535 4819188.508 4098818.343 1062878.535 2141010.492 1708665.644 1547334.087 1468955.912 1690380.478 Auriculoside 16191465.3 18094694.59 15430282.26 16025743.51 20521042.44 17814045.15 17234093.4 17454583.91 16617613.28 17952067.78 18177872.69 17096782.63 Fruticoside B 39871593.01 36874917.89 36188316.78 36034578.53 34492624.02 45355099.04 47261089.39 44502847.36 42301327.61 42503274.18 41188741.88 41185283.4 Proacacipetalin 12906577.03 12724756.77 13072547.28 12651160.23 13513683.4 13136680.68 10240918.43 9454828.596 11021851.58 10181080.32 11364004.81 10571358.71 3-propylbenzene-1,2-diol 9171257.338 8700799.633 9305413.841 8491014.098 8776861.402 9396103.387 11919659.01 12431433.62 13069660.94 24011098.34 12807883.15 24051037.47 Methylgrandifloroside 33848553.93 36002371.61 35571659.51 34441555.52 33106877.27 33808138.03 16334237.96 16574302.35 17863975.52 19128473.49 17404877.8 16441319.2 Turpinionoside E 27376732.19 26494913.19 27460148.88 25730553.91 26337887.29 27028702.66 19511038.51 19874889.22 18383154 21005408.5 18088117.87 19247310.07 Oxyisocyclointegrin 22342468.78 23594458.95 23218791.72 30183358.91 21844794.71 22833841.35 22059698.46 21953680.35 21270476.86 24796701.39 21763742.65 20444620.39 Xanthine 33377635.79 34942228.91 36972665.04 34239066.23 33116872.76 35317922.18 21155864.28 21223609.08 23265417.78 21790529.3 21380161.26 22261132.37 Uric acid 14206143.29 14140642.45 14091162.21 14214363.65 13680385.29 14428996.16 13303219.36 13449040.94 13467605.63 14006457.52 13451417.77 13613032.95 Cetoniacytone B 33148499.6 31880815.15 62263730.48 28956306.84 29431007.5 29608708.59 30063635.75 27819305.39 26020459.75 26855153.46 25232832.81 24696537.52 4-Methoxy-l-phenylalanine 104643278.4 111760507.7 109779674.8 109710342.1 110919065.1 113776760.3 140452754.3 137399961 144883510.4 148148450.6 140734092.4 137555377.9 N-Acetyl-D-quinovosamine 141826614.6 78757669.39 138408134 112269814.6 133495646.7 137146019.3 109612958.5 108834083.5 105970888.2 107792378.7 109671086.9 105012134.6 7-HYDROXY-DL-TRYPTOPHAN 12374984.55 13059928.9 11647509.13 12009328.67 12743024.2 12496035.43 11847236.06 12674014.48 13215592.61 11871764.87 11538220.79 11854494.11 Avicennone G 15131439.51 19246889.78 17143194.92 18066585.41 18283985.95 17307353.58 24854944.72 21896588.86 20615649.81 17378708.34 18072556.93 21990303.96 Piscerisoflavone E 12389309.91 12434808.97 11820771.66 11697029.08 11977075.65 13492431.82 20711319.93 22558716.75 26610372.07 26150402.37 22461498.33 24117028.82 Cyclic ADP-ribose 12011271.22 12237703.78 12860426.94 12237502.63 11582366.89 12684181.5 18334824.28 17698183.13 17889348.74 22901538.61 17526585.24 18653077.88 Dehydro-1,8-cineole 24758611.54 25058885.94 18694220.07 24601980.87 42831746.62 24853186.08 66638828.83 67837408.94 48945105.84 65300227.89 63666213.57 63346817.94 Phenol A 59329393.56 55150231.77 56483096.03 57103555.16 56705721.12 57385929.14 154198215.7 151662667.7 149273264 151426693.6 155311615 152164863.2 (10E,12E)-9,14-Dioxo-10,12-octadecadienoic acid 288077179.7 297452298.9 291940667.5 293016597.1 288361261.5 298039428.4 254139437.9 254694565.8 263419214.9 260247705.8 257409329.1 255648590.5 Bengamide K 7456828.969 7782907.692 8113593.71 9970428.62 10868923.91 10704226.14 11056145.01 10014265.59 11092747.08 10933095.98 10450404.23 10586745.88 Paxisterol 124972486.7 126267720.6 117737220.9 118906954.5 131434308 150110256.7 138239515.8 126697303.2 131408424.8 129486721.6 116163895.4 108456215.6 LysoPE(0:0/18:0) 1953527309 1905752275 2213492603 2422837509 2661775916 2604880734 2150315058 2161092657 2141719157 2190480395 2096126042 2075342070 Erythroxyloside B 191418589.9 199250572.1 199891033.1 197971108.1 197612388.6 213081630.2 49980860.92 53767847.49 48167826.51 47744494.21 52911294.96 46572375.17 Pregnenolone-3,21-disulfate 36673124.36 35600336.79 32284515.46 36440304.15 35020051.37 36964155.09 37771468.95 39425178.55 40266847.09 38162659.77 36601105.02 38217961.5 Scrophuloside A1 241063462.4 240685808.4 242424067.5 235883769.1 232385794.4 246869384.2 149882524.8 154225506.9 152502345.4 148713854.8 151644780.6 146510424.5 Zeatin-9-glucoside-O-glucoside 4422021.863 2613724.126 4694247.293 4888380.408 4535420.83 4802550.416 4505467.558 4320693.711 4797137.081 4488456.156 4573490.136 4596697.794 Euscapholide 3616121.83 2946352.922 908365.2557 935839.2769 18603089.38 951480.2924 3014000.123 1582154.795 1286997.021 3298852.373 8008538.2 972794.471 Rengyolone 10284266.8 10526731.33 10431780.92 10527239.76 9909416.054 10028561.93 12765509.93 13154806.59 13006178.32 12626744.51 15539071.24 12834633.15 Dihydrosyringin 11503751.59 9969162.449 12308974.21 11961841.36 12127563.65 12745887.16 9055031.699 11392826.32 9127989.633 11029279.59 10146047.2 10687035.47 Allyltetramethoxybenzene 146255938.6 143348087 140400151.8 137653376.2 139031407.2 145906473.6 389905507.9 389921931.5 383221179.5 384776072.3 392589003.2 364252741.9 3,3',4,5,5'-Pentahydroxystilbene 879068.4649 801458.7434 932890.7879 894223.4183 1223481.237 814504.6976 2179331.892 2490333.166 2386333.742 2648857.751 1798636.032 1956388.697 N-Acetyl-alpha-D-glucosamine 1-phosphate 11870760.54 10633588.9 12865604.15 10796992.38 11134769.43 12482068.07 14486675.4 14558062.97 13702333.94 13877592.79 14491481.48 13237757.26 galactopinitol A 586663.2679 624178.9499 491125.7783 592548.9266 1285676.376 1013604.032 1146213.955 305645.6597 2030746.427 1868786.274 2001742.746 3721054.425 Myobontioside A 12763927.06 10911882.71 11658666.22 12407679.9 10991770.81 10557952.09 5999023.527 8137149.728 9980146.622 10914826.17 10618755.05 6232732.457 Aralidioside 98462540.33 104852595.4 102259353.7 103510935.1 102238347.6 101997538.6 106588457.8 105169361.5 108834918.6 109855067.2 106747301.3 105940522.5 Ebracteatoside C 14570316.33 14655774.63 15760575.04 15742422.43 9784981.263 14798412.56 14431795.14 13828135.83 14226088.81 14165770.61 15015714.26 13970121.7 Shogasulfonic acid D 6636590.623 6360718.881 6530338.292 6195308.807 6021628.135 6481478.083 1425871.363 1294511.944 835276.1395 1214220.4 569045.9526 1224298.237 9beta-Hydroxy-11beta,13-epoxyatripliciolide-8-O-methacrylate 2405184.641 2547131.637 2212075.559 2800821.183 2528950.597 3103625.637 5057050.8 4189847.346 4979346.636 4427340.162 6021055.986 4024565.337 Porphobilinogen 16258411 17287554.9 20813466.44 16815084.53 17057933.5 17421179.68 11484856.48 11465928.13 11915628.56 11132739.35 11788414.55 11941579.8 Phellodensin C 23548325.73 23876153.53 23547476.74 22487689.09 27258980.26 24894285.81 26933948.26 22537819.35 26794608.53 24223048.48 22981927.45 15820494.48 lysophosphatidylmyoinositol 19575894.12 20229284.26 22139438.97 30082249.67 31003851.85 32491275.33 4057179.268 4162416.759 3998934.591 4003306.222 3814070.163 3983330.214 3-O-alpha-Mycarosylerythronolide B 98368662.3 97828499.66 94487286.71 94216054.67 96029150.41 96753901.76 83145826.01 157626084.4 84762097.13 156244836.9 85508983.59 80292127.01 Mosloflavanone 9329231.654 9275006.389 9164149.313 8677199.754 9226647.188 9709027.077 17067464.27 18662210.36 16071198.33 19930653.46 16689421.3 16704811.34 (+)-Bornyl diphosphate 2365792.645 2217356.702 2513837.335 1812662.174 2307484.607 2210752.731 3931944.71 3841424.214 3607259.569 3931753.742 4049530.438 3760774.369 ACTG toxin B 20831715.74 22628796.13 22368890.19 21206977.79 20386652.96 20424348.88 67118075.48 69931159.71 73477262.79 73734984.04 72570586.29 71696111.16 15-Acetoxyrudmollin 1974284.744 1734737.949 1251401.851 1263559.222 1810194.671 960686.9845 1822271.182 3612844.295 2123597.159 2478234.388 2736755.221 2437203.499 2-Oxopimelate 39147650.35 39826436.67 39612957.89 38647748.62 38783540.65 40440337.46 35290456.06 35977477.32 43724302.74 35216890.75 36826668.97 35816484.63 LysoPE(20:4(8Z,11Z,14Z,17Z)/0:0) 5912797.288 8033321.185 6805665.096 7926454.478 8113458.499 8696058.135 9656925.423 8740674.618 6107213.732 9502306.251 7024144.886 6906427.472 Gephyronic acid 65054566.88 62552536.02 62295394.16 62599257.28 62666402.88 62138800.5 30939715.28 32741346.76 32696227.73 33420758.87 32304254.09 30414854.36 Sarcotin C 1984338.598 2122880.248 1990324.395 1906480.659 1672383.278 1440398.929 2091724.673 2368007.257 2597524.583 2787471.784 2493611.838 2528621.438 (S)-ACPA 8144979.563 6270477.156 6060989.128 6062053.415 6040996.783 5876766.425 5280745.518 5557355.32 5132229.436 6140231.937 5854585.469 5793761.471 Lanceolitol B4 55883322.03 55760726.38 58418436.02 58805396.22 55201959.54 58068120.3 29091662.3 29910842.64 29201411.59 29486588.79 28084283.96 28825120.94 N-Methyl-N,4-dinitrosoaniline 4597442.253 3979329.705 3843881.51 4158202.569 4500021.89 3855522.119 1538517.076 2578596.652 2094130.511 1586413.901 2299086.736 1857020.487 Amoenin 9863221.453 10095030.13 9080190.148 9205600.237 9542775.173 9526860.274 14744263.93 14558008.28 14248006.72 14830466.98 13667577.25 14465062.01 Caledonixanthone E 25659388.77 26118268.43 26622642.1 26014345.82 25850690.08 26310112.89 45635926.83 43073886.71 43619037.04 45381538.25 43343913.14 41969626.71 4-nitrophenylphosphobutanoyl-glycine 16318173.18 17003978.53 16903621.51 16449220.02 16779487.4 17061106.71 1403534.819 1574100.234 1893752.046 1638192.182 1331827.959 1706465.336 Paeciloquinone E 12329186.43 12306633.55 13061712.54 13707933.52 13167211.61 12228574.29 26383499.98 25625042.25 25590053.9 26442477.24 25745927.36 26051459.76 (+)-Usararotenoid B 13494496.89 12685166.63 12026920.18 12488533.54 13124571.35 13908804.69 17758180.34 20062973.25 18979341.46 18116576.68 18935167.16 18514153.03 phytosphingosine 1-phosphate 3591315.165 3223424.577 3094621.782 2868693.747 3846620.431 3507892.679 4999010.107 5288817.701 5086586.241 4636431.156 4485924.576 4240427.353 Rossicasin B 18183758.91 17954528.15 17984807.08 18173392.42 16863284.43 19911739.13 4588179.487 4348061.177 3707837.303 5041488.871 5283733.552 5779488.474 Ulmoside 28377056.09 28741258.25 28923183.52 29087994.47 28169195.92 28694889.82 32442265.46 29832271.35 31824508.62 30194357.22 32481621.87 30474351.18 Angeloside 2722962.914 5031996.712 5995663.979 5051325.239 4808876.027 5115294.301 4163502.015 4471078.241 4809852.404 4404761.35 3808344.054 3521912.326 Dentatin A 57282924.84 55914114.17 59091177.26 56993682.85 56337831.13 54817967.62 38775049.12 40234937.39 39353680.4 39371155.14 37856507.06 38896671.64 cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate 3265983.73 2490599.948 1447021.04 1417467.558 5760811.686 1961580.994 2238011.851 1860797.805 2028894.627 3277546.564 6891572.262 1735839.051 Isotanciloide 20710499.58 18780136.08 18138598 17547148.14 20503325.32 19939054.37 20683008.56 22155356.78 19838196.03 31294906.5 30854422.09 31276919.73 Dendroside D 13590468.9 14660181.63 14991102.11 14790084.93 14130293.03 14782254.76 8326575.004 9857571.39 10012897.3 9757137.95 9624504.748 9741463.599 beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp 52240655.47 50478779.69 51666268.15 51206380.84 50820138.64 55975590.98 82053177.76 79286535.48 85056302.16 83439606.89 82675917.89 77742970.85 Actofunicone 21210945.01 20814104.9 20223627.05 21363746.06 21555577.59 21914031.73 37596114.21 37963915.38 37961728.28 37676290.31 36954639.23 36951975.54 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone 11156577.58 13153987.9 11638336.72 12220993.94 9557662.812 11757319.3 17914458.95 18033660.56 17252360.62 16829966.63 17629122.76 17415189.1 3-Hydroxyphenylacetate 20260294.66 14890096.7 13821450.84 13003217.55 27462551.06 16066332.07 28374526.97 24413079.35 22527100.94 16880235.47 29103145 17216556.89 L-tyrosyl-L-valine 14656380.41 14717742.64 14806971.88 14812195.02 13902259.45 14901362.88 5201371.801 5284445.785 4776900.432 4681572.236 4814710.595 4725657.968 lysophosphatidic acid 72759577.12 64940542.25 66654616.39 68856775.42 87673918.69 71602386.68 52876119.25 45482245.75 46980489.34 52294042.61 50057556.32 57233232.36 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside 7338446.065 6082849.534 7568948.148 7143230.926 3971883.097 4676095.523 7448570.388 6891443.59 8868714.696 7134685.126 8194208.354 8014507.077 H-Ile-Asn-OH 11251668.09 11018254.15 11621520.64 10851314.24 10912491.99 11522665.09 5833178.237 6167706.111 6509982.249 6524893.309 6308591.676 6210671.504 H-PHE-LEU-OH 3844132.49 4050290.476 3927862.824 3770751.66 2505696.478 2423067.263 2110966.197 1853251.165 2862844.459 2455129.872 2167148.431 2229303.633 5,9-epi-Penstemoside 21060775.38 21279777.35 27313441.37 20815313.97 20510630.14 27512838.44 8386066.272 9050669.612 9167824.888 9136388.073 8546973.602 9007202.384 Broussonetine X 20983209.84 20399688.43 21417358.36 21111254.81 21519016.89 21236812.24 8010470.191 7313937.172 7954840.595 8205933.042 8077968.49 7737849.75 Paulownioside 39162378.94 39976733.39 40608999.29 38358331.31 38929434.56 39284046.25 50198161.73 52031043.52 51368548.56 49869733.23 48974678.55 48901652.5 Tephrowatsin A 969710.9096 363492.4551 352784.4291 424768.744 59873.68544 273488.4837 3124534.197 2976427.927 3192885.933 3309036.145 3412467.009 3198956.739 4'-Deoxykanokoside A 11561089.6 11953824.16 11612590.34 12092006.11 12197381.56 12179019.33 6533634.002 7261924.967 7303059.629 8529529.521 7172333.515 7286680.385 1-heptadecanoyl-sn-glycero-3-phosphate 20372564.77 19602997.27 20937333.03 21870369.23 21467250.35 22390692.22 18808389.65 19673141.32 19893484.22 19563790.2 19176203.59 20004054.19 N-glycoloyl-D-glucosamine 174588294.5 185178889.7 170979083.6 175008755 181838166.5 172592052 121529721 130968882.1 134820035.5 125135941.4 144733355.5 122818706.3 Piptocarphin B 968496.6592 1938517.566 2207417.397 1631604.013 1199025.303 1559123.506 1518060.635 1349487.685 1792585.825 1751515.391 1859974.889 1041995.461 4-cholesten-7alpha,12alpha,26-triol-3-one 5350646.254 9397949.251 8291092.051 9008215.476 8830448.971 11857153.63 5501441.431 4899570.871 4675513.367 6081377.925 6970975.179 4555964.834 5,4'-Dihydroxy-6,7,8-trimethoxyflavanone 16838710.98 16806889.82 16620425.37 16131417.76 16912539.87 16329985.72 20301647.46 21374283.82 22212648.82 22766070.4 20380081.41 20921420.3 L-glycero-D-manno-Heptose 777471139.3 816969584 772120334 778498766.2 810021045.9 812975130.1 1328413729 1442336355 1409825800 1398244286 1381690502 1359050766 Pentadecanal 36106379.42 35213677.99 38138196.76 41533208.47 41251654.61 42387228.02 31140539.23 29990361.12 29627807.56 30326096.43 28520621.97 29884858.12 Leu-Ala-Gly 10133598.18 10558103.83 10064015.03 9858464.424 9868646.572 10382179.28 4373413.259 4453861.405 4248025.144 4351503.565 3828125.177 4395724.215 (8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate 257245619.3 260365838.2 261128583.9 259404551.2 259302089.3 266498945.7 180725927.6 191698598.4 196351332.1 184543069.6 184642384.4 176637353.9 9(S)-HPODE 1159182995 1182170913 1176342904 1167877727 1160174303 1191227840 360855377.5 367304816.8 370844527.6 372629371.7 364199434.4 354525873.2 benzyl acuminose 7220111.266 7210469.668 5759951.931 7349267.05 6295213.72 7374290.582 7128285.15 6446918.176 6559493.214 6484083.416 6817901.706 5412886.811 Oleoylglycerone phosphate 479189231.3 390613669.6 405067209.1 475311051.8 611799529.7 527396344.2 279058200.7 278500680.7 286451322 218754152.6 283367705.6 285855802 Atractyloside B 6043205.319 7469881.074 6917419.087 7063281.305 7275007.185 7399229.277 10681428.16 9014628.536 9225072.883 8502993.69 9309178.655 10143304.98 Cryptocaryol E 40245006.13 40228672.16 40974516.15 42280009.69 48069150.51 54675859.72 84884654.75 76440496.43 74949694.71 73506565.7 70164822.2 66861283.34 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene 12479500.78 11012787.25 11308638.06 7423563.742 12871831 11855750.62 9219662.229 14924378.22 8288539.79 17035578.6 9826086.57 15684275.04 Validoxylamine A 12096350.17 12320478.98 11866045.86 12455441.42 11726039.79 11743311.32 26065175.18 25876364.47 25562382.13 26368304.92 25086793.77 25233055.34 Clauslactone N 129229234.1 134182244.9 130711852.5 125177403.2 124537434.9 133268732.7 116324930.1 118551629.6 122522714.6 120569215.2 113367872 113801478.2 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol 4544258.559 3319094.737 3849130.83 4323996.233 4427104.733 5077794.666 7422738.408 6480953.002 7138342.863 6812811.094 6099424.657 5132398.466 10-Dehydrogardenoside 89674263.45 80931933.49 91767251.76 80978125.39 79293352.71 87249286.09 88550247.54 90501772.33 93805173.67 98259840.99 90836180.88 90012862.38 8,10-Dihydroxy-2,6,10-trimethyl-2,6,11-dodecatrien-4-one 26220972.3 28821409.36 27483359.16 26224663.48 27952603 27904357.51 25397604.36 27812002.53 26344948.91 27371008.63 26468994.81 26347967.77 N-Acetylnorloline 1855848.16 1566716.148 1988304.252 1735074.998 1573456.221 1643043.568 1227192.354 1000926.762 903246.1619 871384.3044 894694.5018 1026483.414 2-Hydroxyphytanic acid 100758091 99648567.6 131708237.4 133146934.6 139992205 146120016.4 148872960.7 134882843.4 124194810.5 125595814.2 120756745.5 114721467.1 7,3',4'-Trihydroxy-5-methoxy-6-C-methylflavanone 7-O-glucoside 8554786.274 7980907.811 9184419.203 6956896.068 8866299.58 8891850.203 5816525.589 5075442.504 6245875.018 6795711.628 5713416.443 6434503.648 Agehoustin B 7084159.229 7529956.037 7082080.327 7241570.229 6683290.602 6696346.321 7783901.684 8531541.368 7062209.974 7358161.714 7800529.439 7131758.188 Kunzeaphlogin A 41633394.06 41461083.66 40233010.4 39969958.33 40075198.42 39627530.64 10740878.53 10910392.62 9745979.812 8197904.425 10395287.04 11519871.94 D-Glucose 6-sulfate 4414709.571 4402758.751 4522627.567 4730423.261 4752511.26 4713620.524 3994259.951 2928218.241 3861345.793 3884887.495 4065982.672 4351355.758 Phellatin 23644385.09 22668500.72 24771789.57 23497625.55 23710992.99 23603821.3 8872425.991 6056052.392 7952419.104 9447264.014 8985160.283 9487249.292 3',4'-Dihydrooxepino-6'-hydroxybutein 701675.331 937475.0913 1147775.89 1896453.896 2190200.832 2949027.774 302403.8793 719071.2397 547905.2848 558341.5093 491872.1224 1013474.348 Steperoxide A 27026531.02 30877424.54 24808448.4 25455727.89 24901600.31 28781703.1 34953040.7 32269548.56 35457709.1 33931558.8 34037759.38 31462734.16 Penstemonoside 9590200.87 8654722.872 9865349.81 8728641.609 8890088.819 8945916.374 11559714.69 10154014.84 10090825.14 10408457.4 9859925.941 10255301.81 N-Hydroxypipecolic acid 57006564.07 56586189.14 52516304.44 55066362.72 49932251.63 56023807.96 64164722.57 70172847.84 72850066.52 68835387.72 74827075.27 64781298.85 Telocinobufagin 6253769.557 5920486.887 5626351.878 5210395.456 6233394.069 6016435.889 699209.1078 36726.82073 607608.0877 693105.3098 247658.6833 721074.1791 Deoxyarbutin 2754215.074 2480369.849 4191469.386 3095421.466 3144624.423 1629700.294 3332609.52 2684771.22 3434691.579 3480847.217 2703770.583 3379511.854 Ilexgenin A 18283588.76 21227788.36 21052840.67 24669996.87 26589841.7 30191474.15 7081526.618 5755647.928 5930281.798 6033033.555 5123546.87 4770193.631 ascaroside C3 8192665.368 9518650.437 9130969.339 8676047.455 5892031.116 9597770.601 10015753.55 9509810.595 10217679.65 10332872.78 10562121.48 10356654.08 2-hydroxy-4-(methylthio)butanoate 155827099.3 138594699 159464517.6 150155528.6 104825655.2 139603098.2 127284805.6 256682868.6 259016391.1 265823473.3 266019242.5 119861586.4 24-Epicastasterone 6442319.681 4943324.427 7270771.981 5825557.727 5426089.342 6089546.475 5352895.083 4801868.386 4672091.69 3974024.044 4840604.252 3891795.478 Castanospermine 3546366.252 3650104.062 3280922.85 3599731.032 3380066.142 3288258.12 2309361.99 2453398.847 2594764.495 2164041.782 2384022.113 2211845.843 Di-O-methyldemethoxycurcumin 7095993.487 5886526.765 6878454.503 7946476.584 7490222.808 7297311.251 7387753.018 7422634.136 7480392.623 7905330.852 7531863.172 6719292.44 Barlerin 41484222.84 44248604.97 40866406.94 45572655.87 43732191.19 45244851.78 61122396.53 31658237.26 61811375.76 59278002.5 59910386.63 61523044.75 Alisol A 24-acetate 436402.5639 485372.3039 751257.6462 267439.9719 481732.8704 575667.0188 9205025.109 8776267.75 9075257.217 8990398.068 8220756.288 7967579.507 Fructo-oligosaccharide DP9/GF8 16257543.09 16310238.38 15061832.62 8322427.31 16945156.04 18766843.66 26673853.51 23668113.74 17849994.25 20332915.37 23886749.82 23000541.73 Gymnemagenin 133806.1011 167062.3446 480212.425 497879.9168 412477.4472 165455.8903 1219807.59 1010414.7 687435.9285 783678.3979 1195100.25 840437.847 Lucideric acid A 20034313.76 20579059.87 18015776.29 19793307.25 19705880.98 19362088.08 4767357.875 4038640.123 4697471.915 4603730.469 2866067.581 3657047.323 Rosarin 19346147.27 17446486.37 19733332.11 19839244.31 19184933.24 19666936.2 4893465.405 3878953.367 5287642.978 6058488.119 5231288.72 4829483.209 Isomalt 2830650.185 2836111.466 3176314.499 2632830.411 2865982.41 2900682.591 3084485.704 3319354.815 2950432.442 2959054.747 2622136.576 3109388.433 N-Arachidonylglycine 5003688.886 5403593.276 4817881.341 4759412.597 4472813.4 4500433.488 1647752.434 1418303.608 1661486.293 1566861.55 1555629.479 1579037.773 Mevalonic acid 7783107.388 7849103.911 8034288.544 7655485.676 7554293.923 8246953.864 8733569.324 9567344.385 9980707.038 9373587.024 10087223.23 8984683.79 Nicotinamide riboside 1634901.354 1903256.501 2151179.819 1772375.495 1763642.534 2123404.146 1312639.916 1304141.837 1430935.479 1371373.084 1304461.365 1286785.921 Dihydroconiferyl alcohol 40849801.36 39599558.42 38179747.58 28625094.94 37195677.88 38961171.03 52286971.86 54027871.52 53562997.85 52846815.8 53892479.83 51366339.02 Isofraxidin 1753351.154 1844318.595 4763319.523 2276608.25 2037918.991 2562848.294 1931935.926 1856880.834 2080883.119 1998820.925 1900849.67 2392312.394 Phenylalanylalanine 2773865.925 2731648.762 2089984.987 2222007.249 2614090.391 2091636.3 1828261.417 1405948.58 1874751.489 2923909.378 2101368.203 1438269.225 N-Desmethyl Clomipramine 4553729.451 4661389.26 5136449.874 4917540.618 4827946.447 5408409.418 6836769.448 5779099.33 5570295.69 5721450.672 5495429.955 5670132.548 Threonic acid 7366086.633 6880632.035 7565781.291 7063763.918 6401557.802 6961545.854 1480007.335 1047267.948 1487228.376 1391332.427 1596876.448 1464537.582 trans-urocanate 15764781.68 15175623.37 14411011.82 15540022.71 15383885.47 15899040.81 18521384.27 17685460.72 18323570.09 19322607.37 18356784.86 17991114.94 2-Amino-2-deoxy-D-gluconate 8511246.678 8108121.302 9419032.802 8860378.2 8454741.658 9022654.27 4698065.211 4784128.454 5527213.73 5019649.957 4598843.833 4614126.157 7,8-Dihydroneopterin 1921144.243 1876616.186 2150290.874 2371176.731 2281556.711 1878614.594 2513789.703 2772852.304 2806892.871 2638518.852 2668047.535 2477333.674 3-Methyluridine 4694658.76 4646576.516 5281582.576 4719417.939 5148900.455 5010782.707 3905636.075 3542585.193 3588030.682 4206947.032 3835926.21 3721752.958 5-Hydroxymethylcytidine 3371826.055 3807353.439 2594407.116 3290289.197 2972009.683 3811006.868 3120656.361 4295416.789 3903749.941 1434825.055 3511843.285 3945288.001 Phenylalanylvaline 2511944.29 2960056.743 2016025.365 3120421.776 3310331.311 2166254.451 2185621.189 1913024.709 2507107.52 2119752.495 1795928.019 2142119.407 23-Nordeoxycholic acid 915051.4503 922936.9479 1524997.409 1223933.083 1701934.202 1836969.87 1357330.863 744623.1897 1098745.096 678140.7161 941152.012 530151.4454 Hexadecanoic acid 19513565.31 20124450.3 21353775.76 21337883.12 23193276.54 26031843.79 27294573.95 23605050.61 22954818.94 23358937.25 23296322.74 21373194.1 3-Methylhistidine 1890516.748 1475753.879 1469081.914 1333365.806 1749784.953 1479119.905 1576217.557 1945971.227 1956093.375 2361242.617 2018157.935 2076359.902 Perfluorohexanoic acid 19938592.01 20228728.78 20781753.94 22599559.54 20289619.23 21583278.5 26403750.83 31219822.43 27874960.9 27970825.29 27472278.06 26309627.37 p-Coumaric acid sulfate 1907129.055 2179891.771 1939735.347 1831530.359 1831746.167 2021177.176 3360809.029 3913752.559 3585487.079 4010086.667 3543188.448 3523034.665 (3-Chlorophenyl)hydrazonomalononitrile 30203592.05 44305650.34 48257012.96 29896872.84 60080057.98 28536544.72 69503311.54 68911264.82 68361790.25 67238859.41 68318694.12 67989848.22 Uralenneoside 1784005.134 2157697.426 1971468.217 1854088.932 1985732.372 2533785.863 4877145.21 4126725.351 4862597.707 4893751.265 4041956.477 3580115.003 beta-D-Xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-D-fucose 25477644.68 25987975.03 25798587.58 25904782.22 25667765.54 26225127.44 26221479.02 25925110.76 26819987.36 24969334.72 25707314.86 25893181.59 3-Methylcatechol 2-sulfate 643635.4535 643869.4419 578136.4922 594780.9184 513504.4608 598598.9504 276908.3257 276796.4503 274244.9603 234823.1971 295984.6127 197398.4134 8-Hydroxynevirapine glucuronide 32183581 33218860.46 31428662.69 30936315.7 30479091.51 30959423.28 14071009.65 14082195.68 14326604.99 14184353.37 12251731.51 15078435.74 D-4'-Phosphopantothenate 2068843.541 1793609.466 2048126.523 2019475.13 1469262.824 1946576.425 1545096.471 1601278.957 1601291.003 1571314.309 1298098.302 1455334.803 4'-O-Methylkievitone 10639283.93 10456240.45 10503461.82 10014699.34 10061532.05 10919373.35 1172593.02 1399929.723 1270430.466 1267979.337 111714.2633 1113861.701 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 1252398.479 1409683.014 1369409.99 1260555.906 742539.6089 1532094.737 5757473.59 5714468.915 6600594.463 5985757.823 5407874.9 5767380.775 5,5-Diphenylbarbituric acid 957153.8482 691557.9269 743968.7331 674425.6966 807297.6914 671946.7965 861194.758 1579681.662 1335989.382 1322356.279 1070381.463 1003721.146 Estriol 3-sulfate 56095612.27 58506974.03 51429144.65 60287151.57 52905641.66 51293711.17 67164819.1 68501456.04 69814299.17 176530900 69318623.09 66876173.9 PA(16:0/18:1(12Z)-O(9S,10R)) 9414446.806 7870710.545 8062892.488 8597192.424 7739825.166 7589295.531 7891613.026 8426327.527 10582008.67 9398965.683 9568272.767 9854434.023 2-Amino-5-phosphonopentanoic acid 1192419.523 1330405.61 1146300.959 1227829.611 1061282.305 1289732.261 2429494.831 2334649.367 2449795.629 2560456.699 2255604.29 2096371.975 Glycerol 1-(5-hydroxydodecanoate) 5013055.256 4506052.763 4647081.303 4385760.057 4122049.433 5064298.202 7972230.344 8622263.754 8223647.373 8066858.525 7223945 7670281 Midodrine 1216571.831 1449365.674 1257706.012 1117517.954 1329271.236 1525206.914 363903.5219 313932.0708 141481.136 240386.3337 278545.5064 242828.6438 Cymorcin diglucoside 11204997.48 12840085.39 11606805.06 9801951.371 11770019.8 11929605.52 7503326.488 7720173.374 6341436.685 7144595.206 7269106.928 7490569.34 (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol 6267984.932 6666961.839 6510306.116 6269149.642 6933312.909 6593713.122 6645702.672 5202682.743 6520816.37 5560797.332 7043308.993 5386208.573 Propyl 1-(propylsulfinyl)propyl disulfide 6132671.102 5764645.458 5387257.57 5480452.781 3451655.029 5153733.206 5742301.52 5487575.66 5394893.536 5386430.221 4917658.189 5634628.343 Sulforaphane-cysteine-glycine 18817792.53 20901738.61 20683841.34 19865493.05 19306932.45 20443236.87 31411416.97 61259221.01 29650139.78 28995398.99 54459445.07 31014165.22 1-Naphthalenesulfonyl chloride 17604463.26 17593860.51 14059949.56 28301556.77 30657476.29 28942482.85 18722403.83 19782712.11 36085581.26 17520939.19 18511032.58 37947445.43 N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole 15027630.23 16853010.23 13100430.26 10347779.29 13851484.91 17098626.79 4374951.918 3543728.158 4221530.929 4723635.693 2079995.201 4083511.401 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 21367260.62 18422849.35 20888043.52 18287732.5 15172387.6 21709051.27 14739392.04 20538350.69 24107257.17 23800899.75 20365552.73 24019377.7 1-Phenyl-2-decanoylamino-3-morpholino-1-propanol 9087784.728 9216359.075 8905239.589 8265765.231 7452866.598 7879586.427 1365853.168 1479342.774 1636891.652 1587575.784 1430439.759 1460819.615 Cysteinyl-Methionine 4375332.422 9915848.169 5475382.55 5000551.067 5212079.871 9619858.561 7201875.956 6064776.635 6763652.653 5644379.165 5485645.452 5114642.647 6-Caffeoylsucrose 14605538.65 16824554.27 18303080.96 15049134.45 15216960.99 15195440.75 31516424.82 27201784.87 33334974.33 33581361.23 33290174.93 26011466.54 lysine phosphoester 118355830.7 119104940 118869988.2 118773092.6 116485823.8 121549609 118040000.3 128681099.1 128925320.2 132230453 128906000.8 126827678.5 4-Methylumbelliferyl phosphate 136234212.3 130196439.6 53697406.7 134549384 131348624.3 141207269.5 88500732.01 149758979.6 173352112.6 185799761 163283093.3 173465056.8 1-Iodopentane 51817083.13 42717789.63 43071703.9 42040201.68 43847637.98 45675285.2 57188558.07 57039935.95 56932509.26 59124345.47 56022678.11 54083201.98 LysoPS(18:1(9Z)/0:0) 12496536.82 10962682.29 14677871.96 15468219.63 17093074.46 18858198.94 13873318.27 13771538.82 12505910.01 12860958.42 12613634.03 12641371.38 Asparaginyl-Tryptophan 14167590.69 14561033.94 9160027.359 7905029.833 8631983.029 14532023.35 6936571.432 13189374.13 13027099.98 8280681.894 12846019.61 8360673.641 Homovanillic acid 4-glucuronide 4974045.92 5201012.089 4613567.053 4835211.905 2548034.735 5055273.917 2237956.032 1842561.146 2375926.558 2478098.187 2359594.473 2170674.511 5alpha-Pregnan-3alpha,20beta-diol disulfate 13602501.91 11231501.21 11986968.67 11564309.39 11891116.83 10908176.1 10704910.98 10372801.13 11527168.71 11950762.44 9462662.327 9743736.579 Hemiariensin 3275427.03 2991785.229 3043399.257 3266355.075 2874964.696 2553557.64 1065644.589 1353389.594 789786.3074 981428.89 915066.9819 1487040.299 4-(4-Methylcyclohexyl)-4-oxobutanoic acid 15094488.12 14428825.89 14332476.94 13572108.06 14554366.51 15221448.58 19013923.89 16877413.06 18165756.62 18118263.5 15694105.12 15297881.05 Vemlidy 4241991.276 4300622.698 3946424.488 4210362.037 4249012.428 4359481.117 4156745.655 4317893.683 4309124.968 4347580.355 4350956.294 4293927.231 Meropenem 12364039.76 13011953.19 9919069.295 11458491.69 11446393.79 10774802.29 14574826.17 14910613.37 21678975.7 17027358.46 19804109.06 16406162.63 Avenin 1878024.807 2011168.124 1677608.02 1411611.856 1615624.458 1233171.394 1339336.092 2511960.802 2815570.428 2739213.182 2623101.75 2058371.402 Rutacultin 2650051.453 2241112.911 2468499.981 2869783.304 2415518.54 2905447.766 3338675.521 3859791.345 3063267.89 3225617.334 3705607.092 3241671.253 3-Hydroxy-4-butanolide 2126749.366 1977439.361 1720062.931 2276313.84 2357885.619 2096646.812 2429430.32 2469647.994 2413603.272 2383820.317 2561173.031 2282488.009 Ilicifolinoside A 4925946.045 2425938.26 3673453.517 5248283.939 5352088.487 3527667.367 5001866.067 3736784.64 3556631.709 3857372.773 4603161.348 3489382.878 Benzofuran isophthalate 5275653.706 6438817.082 6044591.683 6156582.927 6676381.87 6269383.968 4225437.738 6433399.813 6131205.312 6802300.153 7370110.541 6920899.35 2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 3721697.152 3313269.012 4829810.71 3763280.678 5210886.768 4610216.13 4453983.587 5359099.117 6142563.601 3000444.712 4727119.081 4767850.182 Sapidolide A 2995216.123 3170573.96 3553568.556 3276583.621 3300524.722 3550917.226 4439766.825 4276728.207 4374190.786 4239954.793 4153783.587 4460365.365 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 951174.9765 593799.7507 959702.4782 810728.5492 432021.2005 949738.3203 894559.259 968640.0166 1049484.218 1053851.045 843849.4343 939742.5736 14,19-Dihydroaspidospermatine 6104887.473 5808711.049 6284679.085 7768468.365 7346273.892 8986057.08 6563960.066 5762797.448 5008866.385 4615691.553 4709867.734 4573543.718 LysoPA(20:3(8Z,11Z,14Z)/0:0) 4882045.484 4603234.677 6397675.165 6791853.292 7429462.201 7338818.018 6140947.749 5747607.653 5515960.738 5569768.63 5660220.273 5963990.433 2-Propenyl 1-(propylsulfinyl)propyl disulfide 7811919.375 7874297.007 10879140.88 7805123.999 7938982.187 7366010.181 8229821.318 8003720.869 8092002.832 7584581.045 8734635.625 8261344.111 3,4-Dimethylthiophene 361755.9631 374706.9372 458736.6896 478293.9649 455338.3204 503857.7082 402833.548 398323.8807 463267.3407 300184.319 479791.5321 389336.5537 Heptadecanal 3200630.106 3417882.942 3105083.978 3238968.502 3444739.193 4144131.89 3235731.384 2864803.796 2723265.056 3101721.89 2670130.638 2540635.261 CPA(18:2(9Z,12Z)/0:0) 716947751.2 750632790.1 869715297.4 925382104.2 811434594.8 824542052.8 340461775.9 322176757.9 328165593.4 321651058.3 325509457.7 346316187.9 3-Methoxy-4-Hydroxyphenylglycol sulfate 3079182.743 3289779.291 2827850.199 2558638.098 3147156.095 2998217.866 1297660.993 1556163.043 1561177.018 1635769.026 1412535.779 1153264.615 4-Fluoro-2-(trifluoromethyl)phenylacetic acid 23729082.83 23183703.9 19286736.94 23441581.79 11096080.86 25670638.1 16777432.06 17391601.36 23946531.85 17928839.14 28320960.82 17045326.62 4-Methyldibenzothiophene 5110269.15 6414914.176 4839745.538 5959842.238 5503624.459 5515757.981 9776192.512 9995627.547 10184327.13 9680683.489 9137147.965 8755250.044 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 8045870.976 8012739.48 8247320.232 8248136.555 8220294.858 8538164.584 5896625.563 6573105.81 6253474.185 6041114.553 6499471.223 10076462.95 N-Palmitoyl phenylalanine 3864502.288 4863002.066 4610192.912 5077432.026 5762614.524 6657172.27 5243163.287 4817843.022 4818333.106 4831961.118 4879517.542 3713409.335 Glyceryl 5-hydroxydecanoate 1762489.052 2106212.488 2030285.407 1796645.718 2367037.378 2111007.626 2876290.186 3100596.563 1906299.891 2886556.64 3024383.67 2759491.759 Agar 33122178.81 23892631.47 32873664.37 22297965.03 32111696.2 32276524.94 23029451.73 33984693.97 16396555.54 16407534.94 24429890.03 22910260.62 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 1930006.935 2486812.465 2584284.927 2333632.3 1978485.398 1869314.314 6230622.817 6452483.891 6434640.79 5968687.22 6722081.872 5801946.04 N-Gluconyl ethanolamine 2125058.922 1634978.478 1929485.109 2165333.965 2319245.247 2264785.51 2370259.437 2220468.414 1940448.381 2225892.753 1971752.191 1586677 Musanolone C 1864053.691 2461746.105 2389434.722 2431817.563 2195069.42 1764532.696 3248349.149 3530049.093 3253852.273 2748493.765 3158558.204 3193923.554 Desethylchloroquine 85578630.8 85316728.4 85748010.22 83821719.98 84667213.02 87821996.17 65617410.94 66049773.63 69835888.47 67551678.63 67673582.68 65991642.48 N-(1-Deoxy-1-fructosyl)tyrosine 20040568.51 17146839.12 20147988.03 18635497.42 19155230.56 18880133.03 13484667.7 15390574.94 12911960.01 12978525.48 14040907.01 14582953 Propyl 1-(propylthio)propyl disulfide 17941613.26 18910691.5 18414313.09 16823767.98 18412762.68 18830589.16 13300854.21 14360109.32 14056323.32 14247579.2 14837200.51 14194133.57 Gingerglycolipid B 971188840.8 1052561394 1042925553 1105980535 1156797462 1223443984 721391429.9 753777462 749106048.8 701632507.2 702862292.5 659759416.7 6-n-Propyluracil 1254908.84 1095201.585 1243525.796 1187387.836 1406158.546 1451344.41 1718098.61 1864295.104 2003190.143 1981442.922 1856691.228 1908966.837 sorbitol 3-phosphate 3497482.591 4139554.412 3323895.779 3802956.171 4452876.801 4902983.934 5757290.15 7958579.124 7361291.165 8116192.081 6798450.607 7163906.049 Isopropyl-beta-D-thiogalactopyranoside 14160263.99 14904978.64 8976437.687 13456677.06 13249204.46 12346960.93 6397692.634 5699753.213 9377716.948 5888829.028 6748494.29 7440258.262 3,5-Dihydroxyergosta-7,22-dien-6-one 10906251.64 11472897.06 13105621.4 12646182.33 14249183.27 15543547.01 22727204.51 22850402.07 22442595.94 23118850.88 23089900.4 20466167.39 2-Phenylethyl beta-D-glucopyranoside 22197316.52 22362295.87 20464778.85 22514882.24 22402750.31 21825891.71 35650110.41 34861909.23 36578254.77 39984855.79 34998320.39 33077926.98 LysoPC(0:0/16:0) 8321309.466 8559330.563 9632973.697 10172490.22 10372722.33 12028959.04 11323540.44 10839709.36 9737013.958 9928751.755 9632035.161 8558354.905 Crosatoside B 122738950 131282192.1 123587881.7 118438068.5 120898249.7 117013881.2 63852297.09 68334115.82 68517916.77 62658199.79 62512553.21 61544508.16 2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one 40088480.83 62066884.07 61582076.69 42190215.88 61068724.65 39791188.43 53535435.02 51856591.71 45556022.64 55546483.2 51652675.08 49415355.61 1,10-Bis(carboxymethylthio)decane 7857549.367 5942349.277 8561624.27 7170334.572 3757436.083 7844541.912 6769028.05 6754715.303 6011199.129 6552332.789 6197075.462 6267242.271 (-)-Dioxibrassinin 45343663.48 44854994.5 22768580.88 37670787.64 46356910.64 47615661.11 57402215.98 64769787.45 56187144.3 61493642.76 57258704.34 56641262.68 Maltodextrin 1371806999 1358001973 1385680320 1432833326 1313794662 1440464343 2398112100 2489668957 2334804760 2496967702 2448411041 2450366125 1,4-Dihydroxy-2-naphthoic acid 1231826.084 1061873.623 819041.5355 1106883.144 1115286.854 1659510.749 1156850.936 1166035.645 1440282.869 1204670.179 1281065.519 1346237.448 Anabaseine 9819805.875 10366024.79 9976088.58 10199472.94 9639717.946 10423591.97 7205598.42 8602552.116 8159240.136 7992314.74 7563585.427 7797875.511 4-Methoxyindoxyl sulfate 20941925.57 20692887.53 21283767.23 20874033.51 20479661.89 20776233.18 21360792.11 22823868.91 23504709.09 23862940.62 22837569.07 21927762.76 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 6870061.47 7418643.427 6042829.145 6994780.028 6800684.469 6774755.854 2046373.874 2072914.66 1839879.847 1603114.749 2651759.708 2478703.146 Ixocarpanolide 7329385.73 7493916.119 8864062.071 9464020.649 10143439.29 5753170.08 3413363.297 3601981.642 3463759.693 2737024.418 3208005.273 3139828.389 (3beta,24xi)-Cycloartane-3,24,25-triol 2097132.371 1307134.918 874895.5411 944326.614 120232.1126 751903.5077 3791802.401 3662631.635 3180879.435 3019216.023 2770895.492 2366619.956 LysoPE(0:0/20:1(11Z)) 225615670.7 229787893 249304574.7 273490622.4 296897371.4 307494497 269022140.3 277702465.2 310089255.9 324783521.5 302910372.6 304837691 Fluanisone 5590360.855 5183177.281 3349229.332 5036319.035 2097746.867 4690767.279 4006720.198 2968062.799 3372854.092 3333859.493 3752651.718 3362659.377 LysoPE(0:0/20:0) 35136370.41 40004233.72 35756621.67 38187130.84 39855319.28 46002349.06 38516594.38 35400393.61 37694977.08 38952134.2 33616263.77 33496197.36 1,5-Dibutyl methyl hydroxycitrate 10823557.48 14405182.76 11827331.67 11031590.83 9880310.111 11987389.12 3221682.551 3916468.205 3115790.8 3737229.879 3504816.161 3111309.559 Hydroxyprolyl-Threonine 439084.0289 464654.531 577102.6063 276337.2711 444597.0006 415582.3649 443090.8399 370374.7044 542607.3645 394092.6708 471180.073 440011.2811 (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside 44538623.93 59117122.36 58301545.66 57946464.39 58052481.65 58538600.69 27285040.96 25229417.95 23555815.82 25336891.28 25518257.57 27721852.94 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 8822166.866 8974154.786 9169385.927 8450463.478 8432846.029 9322322.1 5693265.212 6485253.583 6462221.026 5999956.768 5857529.332 5676525.113 Coriandrone A 155054.5476 130767.4666 117283.4507 26054.40911 19579.10958 178727.5949 114672.7963 123300.6287 231841.9398 35249.0748 272924.1197 28944.8369 Ethanone, 1-(4-butylphenyl)- 24591635.01 23923713.85 24396743.73 22818574.77 23147227.57 24101656.18 23468607.99 23419129.94 24835414.61 23983307.36 23294926.47 23477684.98 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 15723812.91 15951472.38 16798599.27 16583772.02 16179940.68 16936484.84 13646131.85 15508946.93 14281445.6 14061655.41 14131609.3 12941578.9 Phenylmethanethiol 1849723.349 1580928.934 1057122.073 1252483.806 1661035.438 1374273.768 1510640.984 4221679.258 912100.9213 1714506.894 1854938.572 1507888.527 Di-phosphofructose 139389254.1 145177343.5 147456888.5 96659326.77 129983418.8 159390214.7 154764897.9 169485999.3 171020759.3 109293570 167728633.3 134064960.2 Pristanoylglycine 26636594.43 26719240.14 26596658.01 27729758.61 30022034.75 28453751.19 19865110.06 17649502.83 18163962.14 17751440.19 17388108.9 16595920.36 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 8542666.506 8085432.111 7818667.244 7737272.695 7882363.45 8791133.733 16259951.71 15114215.41 17089152.63 16514973.97 14490488.4 14939744.9 Humilixanthin 7508297.013 6612552.314 7574729.79 7773994.36 7833837.83 7297180.148 2857069.583 2053541.551 2316392.244 2431128.879 2318321.696 2987013.502 fluorobenzoylpropionic acid 3892968.315 3826493.802 3818627.42 3989324.884 4553192.291 4127588.204 3753535.322 5672107.293 5809706.93 5661754.97 5876581.292 5101070.372 Zeanoside B 4570240.056 4568629.581 5148519.887 4845429.788 5018431.956 5073041.905 1245643.917 1351463.635 1475022.775 811349.5266 1215836.972 1515184.756 1-(3-Methylbutanoyl)-6-apiosylglucose 69430013.02 70678903.56 77773808.54 69987947.23 75052474.63 70544013.31 58637142.5 61026476.4 61769969.65 63932371.29 61213795.71 59616697.43 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 46831494.19 44317829.58 47111171.41 42175299.9 44479200.66 44718461.51 31943936.74 31926870.84 32894792.17 32629630.11 31293567.68 31428299.82 10,20-Dihydroxyeicosanoic acid 2921880.834 2790592.764 2224341.385 2978425.149 2029687.66 2672129.35 1219420.357 1275096.278 1573482.762 1353921.358 1391751.572 1199805.917 Cappariloside A 8189458.855 7185117.518 8645024.198 8380302.881 7814606.925 6448396.247 8564449.131 8547797.344 9211580.647 9136725.324 9107394.512 8803295.834 Hexafluoroisopropanol 469416.8222 387881.6538 579426.0245 729877.3098 181183.2401 559295.1007 789660.8445 742905.8195 813079.9217 664620.4186 535958.6786 710362.6095 Corchoionoside B 392865157.1 391007904.7 392561016.4 381508519.7 382623172 394829374.7 267493767.9 268226673.8 273602509.9 269469508.8 262837028.6 260502875 {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid 5558571.676 3743340.502 3648422.747 5241415.614 2649201.486 4637070.242 2435033.963 3432465.258 2469944.468 3434652.003 2826915.955 2966169.854 Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 17111535.33 16953409.11 17899873.52 16923877.35 16757001.53 17137553.24 23051388.23 22853806.15 23369913.23 23328300.5 23723946.77 22105366.58 3,3'-Dichlorobenzidine 40225425.03 43300725.17 24006553.72 42146826.53 41888778.68 40865069.38 49491841.32 46928305.21 51483900.15 49764975.54 47449348.95 48089970.32 Promethazine sulfoxide 968559.9074 825023.5405 756267.3407 792638.4625 766541.8608 842730.3735 257145.4222 466966.9383 263239.6198 560159.4876 379366.1462 189684.1755 Hpmpa 140713887.7 144806967.8 134022282.2 127306293.9 141851501.7 158898130.8 140119619.3 153269019.3 147384566.2 148885686.4 143489763.9 155582193.1 2,3-Butanediol apiosylglucoside 5426842.853 5741456.155 5382522.865 5635180.436 5652157.421 5619966.145 3166133.621 3390760.18 3473117.492 3116407.86 3202281.026 3575591.161 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol 6527282.087 5583886.704 8010132.969 7740093.647 8600681.212 8748584.198 5913108.929 5343567.79 5459679.84 4397235.78 4869724.932 4561872.26 2-Methoxynaphthalene 1547341.04 1579048.931 1860264.951 1321915.127 1551316.72 1452558.586 1616784.661 2197871.874 2219931.023 1600316.524 1831596.49 2086452.255 2-Methyl-4-propyl-1,3-oxathiane 8184381.175 8214606.292 8184372.975 7530487.157 7865941.139 7770683.375 6056141.332 8300837.387 7250970.571 6888289.825 6816655.94 6438072.691 PA(18:1(9Z)-O(12,13)/18:2(9Z,11Z)) 10607483.1 12356164.39 13386853.72 12368567.23 14292037.66 13735416.37 8804261.815 7831515.29 8711385.522 7099050.173 7115490.904 6801875.406 1-Iodoheptane 28411274.08 26286989.95 48252532.83 46202055.26 25687640.54 47982507.52 55567073.28 53449405.47 24908081.85 35608302.91 35149615.87 60258575.75 Coumestan 6339040.267 6633810.425 5327216.581 6347861.711 5606548.571 6580321.449 4095249.401 7169704.358 7797031.679 7370926.888 7031938.05 6371604.303 Metomidate 2790213.658 3314660.629 1647289.797 2804205.319 2733280.648 2589988.353 4372456.048 3688401.919 3846823.369 3788930.528 4141890.177 3447006.38 beta-Phenylethanol beta-D-rutinoside 7291793.173 7188019.168 7037379.097 7706203.37 7503697.855 7573002.761 6545154.53 6061148.712 6367169.731 5565763.122 6635423.296 5937296.721 5,6-Dimethoxysterigmatocystin 2423854.438 2762994.448 2458574.907 2380943.212 3997098.944 2205212.119 1378162.315 1562798.839 1685823.909 1261480.694 1566465.812 1195501.097 M-Terphenyl 445435.0291 372083.8834 264401.3977 144621.7021 263159.5274 241667.8072 606506.4391 642087.0448 626607.9591 599967.197 320584.2774 542887.6479 4,6-O-Ethylidene-D-glucose 12171767.38 13308450.54 10383735.91 12537492.31 11902688.49 13122287.55 10873941.9 12138844.73 11847581.52 12947267.31 12053620.86 11976989.02 Falimint 2051668.982 2383707.192 2415668.806 2458160.667 2336160.733 2108367.804 1691570.074 2154076.532 1585642.617 1429761.118 1574844.218 1839405.943 Piperic acid 833549.997 728157.9919 1213139.768 865229.406 778291.8285 1005639.685 520429.7191 832105.185 1105572.069 714826.6591 829822.3821 875250.1051 Fenthion oxon 8004829.008 7709282.21 6875029.373 7496687.849 7599020.906 8350077.008 10990447.4 10689148.44 11171755.83 11781615.7 10680765.73 11031229.77 3,7-Dimethyl-5-octene-1,7-diol 1-glucoside 11014592.05 12359756.21 13499252.99 13695582.77 12559419.69 12289976.57 7690081.981 8443102.823 14986544.47 8389953.747 7673073.488 13864753.23 2,4-Dimethoxyquinazoline 1509123.003 2044596.613 1878201.192 1815467.402 2289783.429 2161873.02 4521775.521 4310504.632 4720220.026 4995940.143 4898631.729 4740743.662 Bufadienolide 8693939.723 8491708.443 9003527.944 9307852.214 10148900.91 9614036.458 10534251.09 11134974.23 10949445.02 11541474.91 11052897.24 10892156.56 Tyrosyl-Proline 9302072.236 8630310.777 9243216.333 8906614.735 9080720.651 9364109.363 8111814.035 8287006.855 7472359.908 8323183.1 8200516.729 8270514.02 (S)-3-Octanol glucoside 5003093.255 5654552.201 5190405.72 5215916.409 5673609.328 6053137.316 5729006.78 7037676.822 6809999.685 5920553.628 5572620.798 6252986.385 LysoPE(20:2(11Z,14Z)/0:0) 3142760858 3123850717 3964876395 3541239006 3803480274 4547060568 3865004219 3454286063 3361500198 3993369966 3391433450 3302094433 LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 6006283.448 7268889.319 6302297.267 7086271.932 7092581.486 7211413.417 5606942.835 5470608.263 5700897.156 5533590.365 5668937.327 5495904.077 L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid 7559665.39 7236173.423 7911643.226 7100508.727 6989716.863 7478383.44 3803153.662 3742037.052 4474636.519 3512769.767 3997788.8 3360180.54 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 17395523.46 18858448.88 17820786.99 18730385.28 20489955.55 18452100.34 89247789.66 94121313.83 95792167.24 94545753.43 93047506.58 90481446.6 Desmethylxanthohumol 5307470.135 4756044.138 4614961.798 5149526.824 5121593.944 5622388.436 3914790.329 4005906.578 3897151.467 4050111.817 3917355.105 4054509.344 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose 51635951.02 53165225.79 54221189.69 49278017.69 49110724.89 54533681.26 28915279.15 29958091.67 26614616.63 27575980.86 27023429.14 27733246.75 Phlorin 3271488.578 4236596.064 3646109.22 3798606.011 3799733.051 4315019.554 4167412.665 3751346.458 4296007.451 4115646.038 4149449.965 4014996.672 Isomaltoside 8105058.756 7420500.203 7713970.694 7170732.87 6981833.462 7633383.431 4989865.85 4515954.118 5252969.181 4980062.255 4577777.815 4775127.416 Methyl 6-O-galloyl-beta-D-glucopyranoside 4825887.273 4896332.977 4533945.038 4509942.436 4743154.872 4738390.09 4347038.777 4337841.387 4092691.753 4552385.793 4054138.738 3950833.568 N-Linoleoyl Glutamine 9546344.83 9598146.105 10584177.58 10856092.38 11400993.58 11899594.16 3996576.709 4019587.262 3907237.616 3698511.585 3231078.057 3139308.995 N-Undecylbenzenesulfonic acid 353054.9967 606602.7418 952157.2562 755769.8268 1396911.249 1233541.417 670540.5943 610355.7174 497148.5898 996212.8342 292035.7885 356290.9294 Dibenzothiophene 16276755.68 16350490.92 15854503.46 15787718.22 15006286.47 15305579.49 7877286.314 7924874.245 7194226.295 7461851.768 7824092.794 8209290.098 Triethylene glycol dimethacrylate 27865354.51 29011968.28 17888304.84 29062645.03 24303616.98 17878307.9 27649076.48 32721634.84 33380730.77 34077539.66 31931838.25 21125080.9 5,6-Dihydroxyprostaglandin F1a 109498501.6 89027273.31 82223179.96 81668210.96 106774264.5 81964899.28 175765616.1 179933125.4 167846629.6 179170369 180189620.1 136569951.3 Fluorescamine 20572265.75 18814378.43 20133722.57 17936696.73 17883377.97 20118814.91 20730168.18 19412588.03 20494775.89 20505337.13 21304006.7 20410175.85 N-Palmitoyltaurine 2977468.086 3424299.683 3924444.092 3560845.794 3519907.424 3557436.971 69477.22814 398716.1686 222973.824 409335.2443 111156.9293 428594.9628 3-(4-Methyl-3-pentenyl)thiophene 16524892.09 16182197.7 15343382.22 15710832.48 15352180.17 16852393.25 14775417.31 14937726.18 14736338.55 14553467.95 15102264.02 15008773.57 LysoPE(0:0/20:3(5Z,8Z,11Z)) 238390751.1 249418818.2 247385123.9 277521490.2 260928357.3 272821358.7 254958826.2 250157352.4 232094590.3 230598908.4 222474385.4 213619798 LysoPE(0:0/22:2(13Z,16Z)) 5216960.839 5842795.995 6042504.318 7006620.333 7059718.98 8229569.721 5514024.94 5058359.251 5639109.952 5344545.492 4988904.705 4425060.735 Pergolide 2732406.57 2976356.165 2981218.482 2668505.007 3175998.283 3214984.936 3065671.874 2759732.607 3532367.231 2930250.446 3665519.308 3292299.126 N-Linoleoyl Valine 61817926.22 62721927.69 79108503.46 79612302.97 80184616.22 79999144.26 33392156.08 30615127.37 30758242.52 28921029.46 27568258.2 27883494.56 Diethyl 4-aminobenzylphosphonate 6609587.147 6900001.697 6136021.045 5357400.076 3656121.056 5871531.492 8135028.065 7982839.667 8626667.452 6542107.255 8286414.51 7131422.626 Methyl 3-[(diethoxyphosphorothioyl)oxy]but-2-enoate 4397145.951 4630913.138 4509179.039 4312856.391 4347578.915 5329953.743 6941089.48 8106554.159 6435201.45 6823089.139 6245644.551 6644107.41 1-(4-Methoxyphenyl)-1-penten-3-one 4817708.151 4910377.077 3730842.517 4393352.344 4628135.65 4628409.55 6982304.087 6238642.298 5575791.576 5746477.796 5440278.343 5506366.386 Decarbamoylsaxitoxin 14060146.62 14224053.95 15201686.28 14274844.27 14408572.69 13485728.96 2084901.176 2378592.588 2292526.741 2052410.487 2641647.341 2301935.89 Imirestat 1263368.013 954445.5699 964134.1792 934556.0118 1267218.49 1068042.026 2537543.965 2512509.205 2523566.948 2675905.896 2555775.132 2657650.351 Coriandrone B 3629371.29 3074747.468 3226140.309 2577402.989 3594072.792 3767545.804 5528537.971 6442286.17 5329172.756 5487259.154 4956450.116 4762822.714 Nabilone 6336692.728 6417316.365 6670967.504 6795152.738 6641246.336 7452129.713 7144160.37 7593111.378 7505449.829 7354411.52 7482331.554 7497925.472 Valylasparagine 1929176.167 2063592.689 1959225.964 1843288.682 1973490.027 2031612.911 690040.8388 1410473.909 1358691.276 1297924.467 1294136.566 1392219.031 1-Hydroxy-2-(N-acetylcysteinyl)-3-butene 1110092.358 1350467.435 1089343.183 1046603.221 1629011.518 1449837.54 1219917.052 1088426.814 1112764.981 1227531.918 1115689.324 857993.2006 Lenalidomide 800747.6902 884777.2266 852491.1162 681917.8945 741503.3338 762683.4149 638620.4875 801443.3764 449128.3724 500874.0889 662300.5689 438077.2326 6-Ketomyristic acid 14375736.36 15313150.16 15094208.79 15462120.39 15108026.78 15576420.09 19362228.7 22902411.8 23246041.27 21836925.01 21586799.82 20494046.57 16-HDoHE 13242847.79 12133778.67 13105515 13085515.38 13974088.09 13050877.09 18675416.88 20101165.86 21698439.86 20508326.81 21172033.48 20585086.43 Ethyl 4-(acetylthio)butyrate 3815037.591 4051187.605 4022338.75 4096668.471 4098510.734 4494619.867 1440167.643 1490172.414 1768457.907 1577480.127 1674119.846 1666322.641 Hexanethioic acid S-propyl ester 10683500.04 10650299.38 10563379.33 10856754.36 10741873.95 10724816 9352937.227 9232403.579 9245653.656 8947462.233 9114283.833 8714083.98 L-enantiomer 13834601.93 13913074.32 13525111.44 15438373.51 14431404.98 13510516.09 17999548.03 19517011.56 18750999.16 19093036.78 19686381.21 21448735.94 Cepharadione B 9613780.398 9501591.263 9776072.79 5024287.772 4702734.245 5222465.971 8386316.14 8325638.174 8429971.296 8771645.388 9021723.359 7830109.041 DHAP(10:0) 27445395.61 26272141.9 26438879.95 26423594.12 23199666.7 29012258.23 49489874.15 51097086.3 52235017.64 48781706.32 57093733.69 48926102.77 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside 3060445.772 2976946.482 2922077.947 3054500.539 3116012.424 3094855.05 4046523.052 4034836.786 4348607.768 4089693.442 4042473.11 3727788.537 19-Hydroxycinnzeylanol 19-glucoside 1337166.621 1232367.006 1919182.278 680270.3332 1401342.85 1846292.901 1673959.875 2172020.408 1517991.949 1382302.853 1518276.967 1555649.411 2-C-methyl-D-erythritol-4-phosphate 341235771.1 328208901.9 354132472.2 331213614.4 326547440.9 387021032.3 238447829.6 227440532.4 249829631.5 244814907.7 230799337.4 243986141.5 Zizybeoside II 2789296.635 2964364.955 2707013.549 3109432.159 3219846.652 3270586.033 1998786.872 2099746.699 967025.5178 2145164.591 1906163.467 2286109.947 (+)-Quebrachidine 3561673.986 3491997.09 3525820.685 3166923.938 4220319.364 3722742.859 1947660.844 1836880.691 2207443.112 2068748.038 1821831.498 2179534.546 Nobiletin 16364396.68 17469696.75 17816789.9 19786481.94 16057076.16 18337041.98 20232474.48 21937702.56 20501086.92 20060691.98 21564083.37 20995564.94 Lyciumoside III 60403355.95 61254286.81 62272816.66 60264330.34 57890806.27 63419933.71 35612344.76 35266919.62 36839332.74 35904071.24 36491574.47 34968385.71 Isoferulic acid 3-sulfate 1546783.993 1462376.697 1431047.668 1513995.333 1543651.438 1354652.936 1277688.208 1297638.763 1334921.822 1213151.84 1172164.917 946763.0746 Carboxyphosphamide 295886630.5 310483272.5 291861950.1 311147503.9 311121284.6 285491117.9 353603874.9 347461692.5 380994581.7 384832920.5 375583789.4 358196712.9 Lepidiumterpenyl ester 4316996.904 4233195.077 3400797.696 6897058.821 7015172.164 7382798.894 6075561.742 7622933.229 7325967.823 6720965.13 7489247.859 7801914.579 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol 8311596.538 8534724.909 8109596.558 8706990.387 8425730.44 8124563.652 11458716.69 12347693.39 11519701.85 11333667.57 11822703.1 11980132.37 N-Palmitoyl Threonine 3124406.445 3960697.497 3577155.18 3592947.93 3410783.459 3995194.634 3771958.639 3279649.82 3023932.873 3023568.357 3298647.318 3008592.806 alpha-Carboxy-delta-decalactone 16386337.5 17436952.63 17687787.83 16321733.46 17374050.77 17789305.68 27940603.72 29824943.22 27689493.21 30377543.69 26705034.96 25569727.71 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 49506622.75 63081676.53 46940805.13 63174843.3 48085512.18 63915506.73 78333623.41 80435983.68 79887263.35 80962163.73 79063224.35 76119797.19 Dehydro-4-methoxycyclobrassinin 92674029.72 103927468.7 98216086.83 100082768 97488702.49 101868020.4 121433962.3 119952597.3 117639156.1 119485279.7 122390473.7 112944880.6 Aminofructose 6-phosphate 2149439.305 1997558.303 1884487.807 2454288.871 2071712.137 1959428.073 1347344.704 1490133.948 1601418.971 1362631.296 1455204.899 1930192.829 N-Succinimidyl 6-Maleimidohexanoate 4940060.702 4209352.101 4597770.595 4126693.892 3450306.236 4312646.754 4647722.448 5044125.499 5368219.229 5013266.657 5530598.296 5788122.077 Tetrazepam 10503527.11 10676416.05 10906609.57 11985485.58 11229973.93 11188164.57 9422326.65 9763116.304 9122549.144 8830413.853 8988965.895 9227469.736 Porrigenin A 578011.8913 459965.5639 1416310.673 965318.8676 744870.3892 1143866.156 2033695.878 2082334.472 1444917.837 1806957.136 1380666.978 1445056.575 8-Chloroinosine 376736.3254 225481.3013 339407.2923 331617.7067 396634.7334 144201.8974 855774.3357 442838.0425 679160.7653 693428.3115 936608.4452 769351.5411 CPA(18:0/0:0) 11383786.48 13915918.51 13111970.78 12221030.22 8319286.681 7150524.59 14095739.39 8442824.862 8338513.809 8485773.059 8352026.685 7998373.715 5,6-Dihydro-5-azacytidine 2605437.564 2491973.449 2474086.538 2877614.08 2482580.329 2245059.147 4169792.678 2610848.017 3383684.522 3725377.461 3364108.294 3147412.394 Gingerglycolipid C 31975280.26 30627027.13 31449557.8 41006876.17 44977763.57 47700713.43 24898408.87 27442765.49 28697449.51 26277255.73 28308353.16 25570164.27 Margaroylglycine 12270700.58 9880937.745 12096167.56 9298029.338 5924777.496 9602755.98 19610185.51 15044694.49 21541327.71 15102518.65 20598483.16 14680687.12 Mytilin A 8567794.53 9423566.174 10517839.13 10092730.18 8767750.838 10404106.8 10147034.92 8300758.265 8651626.667 9828823.181 9337048.136 8265053.435 PC(18:1(11Z)/P-16:0) 1899986.477 1892050.986 1851377.696 1975740.125 2046104.087 2102526.252 2535845.128 2492028.777 3492016.519 2379252.907 2452639.083 1524951.881 Palmitoyl glucuronide 5145087.637 5094110.87 5058421.595 4754311 4009209.157 5262997.636 5290036.616 5274831.29 5453394.982 5800080.264 5225319.75 4992382.787 6-Thioinosinic acid 20036732.79 15492831.99 15373865.51 14524832.76 15203065.2 16653775.36 8889165.692 9813033.168 9269404.781 10153987.92 9344575.513 8784322.39 Fenethazine 948052.8949 1241583.553 1351193.451 1517674.875 1218203.208 1563352.901 313882.4492 534319.4586 694907.5654 631206.5545 553166.7169 320050.5431 10-Hydroxy-8-nor-2-fenchanone glucoside 9315430.311 10169696.56 9510913.839 8807060.904 8993400.842 9443805.977 10507161.64 8459198.754 11264533 11021522.11 10590802.73 8720312.787 11'-Carboxy-alpha-chromanol 1329741.893 1040282.974 1184638.883 1016050.889 1529331.589 1369376.864 3741794.916 2692969.37 3040517.391 2782854.542 2643397.214 2519796.365 3'-Hydroxyhexobarbital 3253305.519 3424474.224 4616580.489 4052823.784 3756143.519 4720953.149 1729264.742 2080451.026 1555286.266 1859616.519 2371568.132 2001546.959 N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol 52549523.79 79291566.02 78080092.19 68994776.01 66839466.21 54380800.22 61678047.82 63612824.46 62715125.16 53428407.3 72930945.16 47332888.78 3,6-dichlorocatechol 3815860.035 3729651.399 4250494.509 4555526.861 2219396.46 4461142.392 8095103.567 5671773.261 5707414.999 5295198.916 3970714.86 7818805.575 Deoxyribose 1-phosphate 14886260.71 7732004.632 14023678.03 15534250.24 16283226.62 15578958.39 18236630.53 15845533.3 18912358.53 19961690.46 19382973.15 18432366 7-beta-D-Glucopyranosyloxybutylidenephthalide 2976321.597 3099558.658 2669642.931 2758069.554 2328793.06 2855305.593 4884798.792 4193896.065 3933322.62 3883849.314 4440332.192 4193308.392 4'-O-Galloylsucrose 4125073.128 3803809.662 4366205.53 4725337.147 3419973.353 5444766.622 5202901.863 5615286.503 6733339.997 6010715.256 5738868.423 6976654.254 11-Dehydro-2,3-dinor-txb2 52935133.71 51846166.75 53843672.51 53470558.04 51432895 53986199.5 57029101.56 57676659.03 61845113.38 72159333.16 57815752.9 54965469.48 4-Methyl-2-phenyl-2-pentenal 5229359.199 5613228.193 5434412.776 5402183.179 5063179.747 5048729.416 5648280.104 7402449.222 7061124.505 6719485.73 5838577.957 6190323.075 N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 48736589.01 46606275.09 44601376.66 42068736.57 36759018.95 32282873.4 41474246.12 39550666.33 40865049.48 40073423.49 39538612.15 39603749.51 Dihydroxyacetone phosphate 29396021.88 27950872.73 28959545.37 24589111.21 26844472.84 35158394.58 39972473.76 39240202.62 39318523.53 33340009.17 38613415.96 27470268.8 Sorbitan laurate 87632612.4 147819236.6 86174260.1 87371845.63 84533690.15 86056121.15 73591936.47 75669266.36 74138085.46 76075541.85 73697163.13 70777378 Spirapril 7054621.852 6446493.387 5736309.921 6989462.537 7064201.515 7809920.037 8508055.328 9585528.329 9446390.299 9513982.4 9034174.992 9324829.021 LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 5434867.186 7283105.487 5861593.67 7178730.168 7744132.943 8814570.748 1587654.292 253900.1397 353161.1115 1327041.163 1629680.602 1525502.896 Ficiolide K 19343932.44 22282703.09 19418694.86 18123076.89 18461029 19401869.36 18887105.35 19252768.24 21664248.76 20061586.04 19801451.29 19781926.42 Chaetoviridin H 7679396.181 7415483.961 7366602.638 6917088.813 7231623.488 7691761.892 2363848.448 2757868.055 3164866.98 2945160.554 2789385.403 2343333.451 (3R,5R)-3-(((3R,5R)-3,5-dihydroxy decanoyl)oxy)-5-hydroxydecanoic acid 145819240.2 147518515.3 142936417.7 143269262.6 142270450 147683688.1 259578845.1 259417931.4 262358513.6 264335154.8 255813621.6 253114749.3 BCA 1 2417049.919 2288832.272 1902800.208 2022512.832 2076437.383 2128397.838 8244482.071 8154354.545 7609520.052 8189851.912 8057306.191 8123233.14 Ficiolide I 10390159.2 10618833.07 10521203.34 9459147.344 10545368.05 11582403.93 14083000.22 15863600.63 13656530.39 12560061.09 15098542.72 14228560.63 (+)-(10R)-7-hydroxy-3-(2-hydroxypropyl)-5,6-dimethylisochromen-1-one 3477920.371 3942617.15 3578579.168 4282706.441 4099639.105 4226735.425 3042108.769 3255069.825 3310488.859 3272430.931 3308947.315 3098029.285 6-deoxy-6-sulfoglucono-1,5-lactone 1872535.666 2000462.232 2051156.743 1935396.089 1926783.275 2375291.092 2821303.328 3131488.062 3133904.591 3473720.543 3213757.717 3300966.291 S-inosyl-L-homocysteine 3689001.548 3239842.594 3970570.645 3374464.207 3261937.551 3723243.365 1922611.416 1505315.309 1873080.413 1591922.374 1910451.979 1672188.137 Aspergillic acid 19428619.06 18694499.83 17925025.62 19307505.09 19114496.61 18892442.36 934036.1367 408962.7361 732836.4487 605127.5818 1027694.625 545622.9079 PA(15:0cycw5/10:0(3-OH)) 12373930.7 11682928.02 12442958.12 12374154.58 12349680.31 12609215.66 8561756.302 10343828.18 10192665.84 9910250.232 8938517.127 9463833.512 Kipukasin J 4906799.833 4125093.251 4821469.884 4697747.221 4372417 4357037.221 3417511.988 3756699.405 3976256.698 4014932.185 4254573.81 3493134.252 1,2-dihydroxydibenzothiophene 8230948.81 8695267.399 9268330.298 8373912.778 8869769.168 9616133.845 3570379.314 3526615.533 3973855.877 3719176.003 3335175.17 3154668.974 PS(10:0/17:0cycw7c) 7738693.736 11605388.55 14898697.13 21242884.13 24805312.74 29847966.78 6293005.712 7067420.644 9468821.144 11939775.38 11702523.55 16709117.33 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol 5066101.53 3915383.341 4937907.107 4265271.492 5199203.96 3772446.945 6686778.177 7510304.529 7581657.447 7825023.261 6682989.848 7162325.573 Niduterpenoid B 1101477.112 658528.6459 1183460.133 881243.2126 1152908.925 1021849.959 1325649.476 949734.7089 1044920.304 922154.4052 829777.8365 907065.0273 Anhydroophiobolin A 827849.1697 518245.4584 847618.1217 730967.173 806555.0869 867727.5239 1316795.081 950735.6685 1029332.974 1112787.839 915740.897 962332.9949 Ficipyrone A 15982710.23 15691766.69 16768349.42 14935925.26 16843787.33 16400302.12 17467125.27 16972778.31 9755325.598 18231849.66 14516944.86 17048176.46 6-epiophiobolin I 3897094.423 2717408.789 3490388.295 3544640.979 3877161.957 3940336.369 2603826.88 2218313.739 2114421.821 2393515.306 1844047.616 2246873.276 Botcinic acid 12884070.11 8387853.932 12774283.12 13030817.28 11903010.28 9969511.694 18583350.05 20699767.1 18589787.05 18854968.02 20196265.96 15276756.69 Steresterone B 4790563.624 4584649.393 4731783.789 5404306.047 4172010.865 4038849.952 1454324.353 1209934.789 1843304.32 1360923.198 1023141.777 1319640.314 Prolylyphenylalanine 9436595.718 8596127.567 8673975.198 9137540.352 8866640.036 4582278.051 6584460.276 7480517.745 7678522.302 7594048.011 7043198.836 7241960.081 Phenylbenzimidazole sulfonic acid 1174720.672 1357572.499 1150711.983 1262814.216 1157850.709 1143321.676 1384151.501 1573879.535 1333516.436 1710325.325 1504365.422 1251399.501 Cyanidin 3-(2G-glucosylrutinoside) 1194700.043 638567.9185 1384710.144 254318.1085 859922.8979 759837.7487 277297.6822 265489.3007 412656.6499 168401.5254 600521.8972 765165.8185 Diferuloyl glycerol 9184155.967 9843237.962 9063568.311 9131834.8 8822989.738 9658330.68 5833681.026 4888055.986 5104794.24 7600908.721 5861893.044 5339917.85 9-methanesulfinylnonanoic acid 116671874.1 116129921.1 114884325.6 116065012.8 116156196.7 120087456.9 84066705.01 83839547.97 85213311.51 83199219.08 84269050.15 82375021.74 DGMG 18:3 71452139.05 87529899.59 84424602.62 87464992.54 87791751.53 90016509.47 40657546.84 41790895.31 41923222.75 39978769.82 41845132.14 39119014.91 N-Fructosyl gamma-glutamyl-S-methylcysteine 4588122.1 4430429.939 4355120.691 4687696.493 4125785.361 4628986.101 1427075.582 1088587.254 578251.4568 1219722.439 1272234.144 1303861.228 FA 18:4+1O 26355861.91 27491079.32 63099150.65 26439835.59 63460761.45 27269740.39 20023066.22 20358357.4 19475227.15 19842227.6 19464321.25 19630745.84 Pyroglutamyl-Isoleucine 18190055.2 17761126.47 17907990.7 16836629.93 17306802.65 17502704.4 10318802.34 11110692.49 11247672.31 10565834.65 10851497.21 10640691.03 D-Tartaric acid 16876023.76 16024928.75 18431261.06 18062043.33 18902627.94 19521338.4 36450462.77 42002195.06 46588836.24 47977054.79 47563565.58 48276549.97 CYSTEIC ACID 1931587.152 1808620.866 2165796.281 1641447.86 1713476.29 1604592.814 1641957.711 1443062.322 1308557.251 1351520.399 2113237.792 1502551.339 3-Hydroxyphenylaceitic acid sulfate 1675205.416 1712313.565 1674571.715 1590229.705 1598709.752 2001979.45 1804677.665 1903582.067 1584423.618 1658415.001 933508.9069 1680803.82 2-Amino-5-nitrophenol 2296975.321 2712410.279 5280664.083 2654684.858 2964237.935 2597216.821 2092541.602 1991873.984 2215802.651 2187353.524 2585436.116 2246218.577 Sinapyl alcohol 1176447.001 1138794.398 428817.9173 432524.0846 2282766.5 687128.0702 356969.453 502286.0079 657699.6365 1305746.268 2449202.85 583372.1236 Diazoxide 4938011.295 5073647.793 5075053.641 5020474.87 5195787.343 5069732.728 4137296.407 4209606.606 3969957.367 3917440.128 3462888.659 3047109.071 2-Deoxyribose 46323962.2 43150021.5 43556783.37 40959552.74 46441242.36 46155976.92 44965283.02 47418684.85 32417458.49 37219194.18 40698410.42 43148058.07 Perfluoroheptanoic acid 31974162.62 30943439.78 31494998.67 30191581.18 30751181.15 32274351.63 39399646.68 41099096.53 38854018.87 39258038.62 38486248.17 39705590.41 Leprapinic acid 5202312.647 5147180.592 4844975.425 4293427.906 4825153.702 4927324.155 5066170.184 5180847.264 5822878.587 4898645.267 5298099.586 4063697.732 Chlorovirensic acid 33902543.28 31233900.58 31916408.19 31604287.37 31772073.83 30582412.14 31875994.3 34608108.15 37082560.32 36596023.75 32237751.93 32480464.83 Mycosporine glutaminol 4050741.687 5591654.401 5648132.948 3790644.402 4145383.491 5480661.101 322181.2598 118975.2656 218341.8935 47590.067 330203.1259 189415.3151 N-[1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide 29055894.09 22030772.9 21429292.08 27784315.2 26103234.53 21251656.25 30363715.24 30630655 29947988.16 21620197.07 32345281.71 35321648.27 Perfluorodecanoic acid 7941981.257 8535806.609 8273278.169 7687789.561 7837355.798 8240294.442 9873113.03 10339760.82 10307163.05 10330336.26 10696751.29 10501717.24 Perfluoropentanoic acid 26785715.08 26744567.72 26483210.36 30539367.44 25327461.7 26573006.47 35084634.52 53984968.69 36655765.26 36509062.87 36487431.23 35040386.09 Methiocarb-sulfoxide phenol 7267646.192 8924308.008 8582105.539 7695797.698 7681001.084 7534801.922 10278217.96 10702116.48 12479496.5 11567847.6 11510830 11065729.06 Moclobemide 2093794.295 2622295.797 2404989.941 2504529.365 2599208.161 2588447.101 4061086.257 4783918.683 4594643.612 4586125.613 4261734.149 4689539.741 Tianshic acid methylester 23342708.52 25257046.02 24471463.24 24430242.53 23634215.34 25074536.45 17070368.89 18331318.15 18633852.39 18972896 17886067.74 18090315.33 Miraxanthin-V 1930477.434 1736491.627 2683617.086 1961689.568 1905244.528 1504588.026 3334513.275 3593321.07 3389228.724 3792403.7 3044331.823 3230529.44 TRIPROPIONIN 24003995.77 23160888.82 23491108.19 10458846.94 22958720.84 23959621.87 19526388.38 30092024.55 28441311.46 50755592.52 24411068.23 19979235.38 Cochinolide beta-glucopyranoside 15914108.9 15825376.72 15531170.43 15726301.12 14160234.94 15235720.05 20510193.85 21405134.4 21553791.94 21206808.77 22128716.84 21124081.74 Guayulin B 1648930.517 1914574.475 1883195.596 1863682.957 1781269.547 2102643.866 2147617.258 1781961.736 1545404.388 1625234.1 1452432.615 1816879.514 Sclerophytin A 2040681.827 3112876.112 2758827.349 3077950.931 3394270.256 3148136.651 917787.504 1019997.386 1275322.144 1307057.727 614073.7272 664931.1051 Albocycline M-6 129058202.2 128931352.3 130669207.5 125853978.2 126553466.2 130175783.6 131292866.7 123636297.5 125079541 130325898.4 206534277.9 126303678.4 1,3,5,6-Tetrahydroxy-8-methylxanthone 242176.4316 805815.4448 438081.1861 272186.6638 369865.6737 431539.012 1232821.801 985757.4238 1210586.982 1036532.939 843907.4854 986622.2541 2-O-(alpha-D-Glucopyranosyl)glycerol 3743865.463 4159141.737 4408215.001 4628678.234 4669199.964 4179452.688 5395935.023 5465324.383 6312299.786 6681856.215 6797292.008 5011371.736 Valinopine 94570460.91 93744358.56 90847749.18 91735501.74 93228585.68 92218947.25 38865951.59 38961653.31 39064739.16 38424140.72 37904075.13 37101013.3 (1S,2S)-3-Oxo-2[(2Z)-pentenyl]cyclopentane-1-butyric acid 15601594.53 16565620.63 15855452.42 15940572.55 14499128.33 16690757.91 9843756.86 14489980.81 17564304.26 15998955.65 17011870.41 13853281.33 (3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol 25803949.51 26401915.2 23349157.94 26474937.41 22936823.34 26393592.08 32724854.03 28570798 32234204.79 33122384.47 32559197.27 30834438.61 1-heptadecanoyl-glycero-3-phosphoethanolamine 41216681.14 43198983.46 63270229.98 47381041.11 52754690.55 52525499.77 46560784.67 47239120.93 45621566.25 46980317.89 44197604.32 44772983.04 Eiseniaiodide B 22869113.27 23126036.97 23198480.97 23465500.26 23238668.43 23397581.41 33608354.93 34155062.38 35390527.57 34504796.6 34518108.66 34667941.33 Linderofruticoside A 4369792.613 3528511.833 3879081.739 3498910.906 3920711.98 4115237.18 3904460.346 3684963.41 4273643.027 4379136.903 4081094.549 3563609.106 Teuhircoside 20212747.24 19934389.55 20097693.15 19581113.18 19771000.29 20581506.04 20727266.32 20940468.52 20383047.48 20490568.94 21792930.09 20607417.14 (-)-Glyceollin I 3894567.865 3927140.935 4179175.618 3921334.619 3602262.868 4189047.516 2158771.998 2107275.931 2188983.039 2547650.579 2444022.192 1924763.023 Rengyoside B 28790163.54 27866936.51 26968494.88 28260684.84 24912827.18 29332316.56 26891276.13 19701589.55 18373982.99 13565504.02 14571092.79 16251544.8 Clandonensine 9936506.943 10105423.89 10540337.94 10121007.26 9581121.169 9079430.995 10858634.04 11501862.5 10346194.2 12222323.1 8169960.151 8426630.586 Botryolide D 19838976.49 19460812.03 20696056.99 19306338.04 18676599.25 19537042.29 19435028.27 20194404.69 21605844.19 21863133.59 20245024.08 19833059.94 1-(3,4-Dimethoxyphenyl)-1,3-propanediol 1429277.827 1829132.552 564975.0685 558660.2031 2983722.565 597986.9736 504033.8785 436610.8064 724927.6149 2037209.269 2265171.552 730338.0649 isovanillate 1802417.718 1225731.493 1398855.288 1355297.394 2542030.021 1245242.282 2255774.862 1464215.239 1536734.136 1347135.457 3386789.025 1335276.638 Phe-gly 6824323.045 5862961.291 5774463.436 5780724.776 6113538.023 6340391.586 3668256.185 4088108.918 3971651.676 4086150.065 4132504.192 4088905.02 Tectoionol A 10078158.2 13879340.3 11555642.85 12992034.52 11035301.32 14103004.18 9921328.933 12355805.95 11838490.65 14191689.34 10462803.67 6910456.294 Jioglutin E 8680953.49 9119403.709 7612943.632 7944920.716 8455094.33 8190018.212 15845147.67 17204416.62 18408173.38 16847967.95 16361993.46 17107974.4 H-LEU-ILE-OH 7595025.878 7938006.808 7847171.908 8001703.687 7881942.409 7409787.537 3395240.261 3490401.657 3580910.831 3488011.919 3380524.638 3165181.584 PISCIDIC ACID 8907513.929 10658293.35 11846428.64 10574864.02 8547382.099 12840627.24 14857431.09 17477839.7 15527262.94 13899944.35 12353479.6 14226165.89 (Z)-3-Hexenyl beta-D-glucopyranoside 31971462.38 32300476.21 30359213.11 31178282.72 30876925.25 32054654.64 31329338.16 32016097.57 32369114.97 29492935.02 32108128.54 30889441.08 Taxiphyllin 4677596.525 4809435.988 4312606.461 3722340.274 4108704.734 5233630.143 3678131.239 3618750.408 3799708.876 3598534.345 3828223.909 1887767.819 Albocycline M-1 77541824.68 82357890.26 81153119.07 79569153.57 82181488.19 83206915.08 93402379.44 92516129.45 94158062.32 94274487.08 95514787.63 87635740.81 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside 8038999.368 8084058.595 7920982.407 7005016.96 7670068.186 7901965.018 4903353.014 5159160.728 5419231.21 4997376.061 4973251.323 4757240.974 Lamiol 12773108.64 12147172.74 12760158.95 12250206.03 13078487.91 14804728.92 8772977.697 9220589.062 9193542.423 9094215.741 9548247.199 9027208.376 Chemomicin A 2500523.705 2060945.503 2278858.668 2244224.489 1918335.112 1840805.743 5038274.186 4204420.12 4737956.554 4693097.066 4043815.188 6524606.623 Leu-Phe-Asn 7452540.673 7034339.051 7008160.874 7780399.166 6880662.631 7593798.48 4388261.664 4276642.482 4244657.151 4343770.501 3941816.593 3881445.137 Venoxidine 3128024.571 1976833.239 2092776.196 3161667.264 2576000.178 2100696.651 70766.53924 122883.8332 61530.81808 437106.7103 398520.4187 470115.2943 Euodionoside E 10215438.22 8630135.844 8398383.588 8077840.449 11194190.05 9423802.043 12729707.47 11711365.77 13898890.39 11993661.05 12757216.15 8161080.389 Rhyncoside A 179428180.7 181237409.6 182918703.2 181463763.2 178356818.8 183345346.2 72513428.2 72431364.83 71757559.16 69400529.79 73495576.68 68470220.14 HC Toxin 26311437.85 25786262.66 25950225.46 25662818.41 25087199.06 26458361.88 13976426.46 14419246.08 13916217.98 13312556.41 9527620.842 15845931.46 Scroside D 15205916.08 17386330.61 17140829.24 22080555.69 16447677.05 22913549.26 12765308.94 12934757.79 14375656.74 4395421.302 13186737.37 2672236.479 Fraxiresinol 4'-O-beta-D-glucopyranoside 213386686.6 205335286.7 209404779.4 210727113.8 202711044.7 211931541.9 79343847.9 80261965.79 81387917.49 78391467.48 78846161.74 82875553.39 verminoside 10254964.99 10631142.22 11282897.75 10656496.25 10288659.27 10219935.83 6760498.24 8767096.767 8484146.634 7402687.11 8392887.443 8094286.422 Mallophenol A 6757916.649 6671662.177 7552519.568 7372051.427 7477954.554 6239556.642 6928718.365 5840662.027 7519328.275 7530621.919 6050134.646 6076933.335 Ericifolin 6991172.112 6661773.309 6448639.96 6205201.26 2593486.268 7376780.977 6498514.11 7197091.796 6713005.942 6640599.189 6677297.816 7492990.991 Stolonic acid A 679762.8441 201623.3752 330226.3048 334904.2028 260223.9297 144839.0849 1839030.739 1949695.46 1681074.065 1874498.897 1847322.237 1562256.826 Ligantrol monoacetate 12926555.37 20717365.93 12425446.96 20028931.47 12650629.48 13116033.85 6335562.27 6707142.675 6646134.81 6517566.292 4618062.933 6504171.76 Aspergillide B 12219155.34 12593761.69 11920066.55 11252190.39 12183147.22 12628068.01 14151099.94 14324801.43 14094557.58 14561169.39 14176103.53 13124891.27 Plastoquinol-1 13894752.71 14521844.94 15181785.36 13416456.72 14935062.17 15062793.63 10029245.44 9836011.421 9908638.796 10470721.23 10243139.53 9586809.589 2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione 2497086.716 2779853.493 1830612.039 2306826.876 2615392.199 2925304.244 4762563.732 5311104.056 5537688.669 5402213.525 5710405.053 4803855.138 15-keto-2,3,4,5-tetranor-PGF2alpha 13559715.03 23229481.3 9056714.518 21563895.64 22605224.91 23778619.17 27946241.85 30970619.3 29149840.85 27796499.62 21668327.26 28020139.23 Deacetyl asperuloside 475203007.4 464356594.1 461234800.9 455829398.8 462059736.8 445333658 393107267.4 388297307.2 386061461.4 388562415.8 383995071.1 385796419.8 1,4-Bis(2-ethylhexyl) sulfosuccinate 5544816.911 5722531.717 5851596.551 5762989.846 6708638.079 6096339.478 3493835.468 3797404.936 3856665.542 4035639.954 4009758.521 3771967.131 Daumone 4 16681717.88 13397764.86 17219893.71 17280019.66 23334079.91 17067640.51 12986571.49 13642747.99 13418470.72 13049609.49 12274787.47 14363102.68 Lauroyl peroxide 15550009.33 15212170.36 15485151.11 16447564.61 16716673.83 18941270.47 23510179.69 21869139.92 22829738.12 23363608.15 20714968.74 21553170.38 (3R)-3,22-dihydroxybehenic acid 2514953.647 2599020.398 3486259.02 3318435.281 3499944.192 3335310.136 4047846.997 2989351.092 2843784.521 2942951.221 2967489.902 2843956.913 gamma-Glutamyltyramine 4112089.402 4061173.225 2811719.03 3715868.918 5524807.498 3913691.219 1626533.811 1539970.049 1129813.466 1393505.038 1384452.166 994723.7847 1,5-Naphthalenediamine 5994497.872 6186167.83 5507342.559 5181340.258 5514436.124 6452603.834 4193865.532 5449005.938 5421611.848 5921608.891 5240603.524 5520961.406 5,7,4'-Trihydroxyflavanone 4'-O-rutinoside 14179705.76 13575126.2 13278567 13461816.08 13796997.43 13960492.27 9785464.664 8570802.311 9978216.633 10304653.06 9878305.282 9697503.735 Abelioside A 9747748.731 10878066.21 10440094.63 10373525.83 9251935.375 10433196.83 14421557.77 13920108.54 14219389.37 14362440.69 13974048.63 14314505.73 Trimethobenzamide 9291694.126 8822607.23 9820041.275 7790974.52 9157718.08 8998282.051 3732185.464 3496490.627 4070910.892 3897828.329 3394352.172 3667902.322 2-Hydroxymyristic Acid 14004521.55 15422363.68 14567583.98 15360028.39 14934190.19 15438089.87 14652978.4 14935288.06 14623136.14 14241151.77 14205337.47 13085320.41 DL-DOPA 50592905.64 35229030.21 34879223.68 41230687.89 41514123.72 50032650.48 49995961.6 51280303.35 51079734.13 38413381.47 38857693.82 40109289.48 Napyradiomycin SR 7363836.992 7258295.977 7622328.613 5920958.339 7108927.976 7445687.844 1691498.48 1956673.45 1772254.544 1567933.458 1312248.055 1545900.235 Ixoside 69340126.04 69266875.14 69221765.87 66676930.52 69101510.15 69810268.59 88787515.27 90921015.42 92005624.12 92414616.38 89022036.34 89020312.64 (-)-Galbonolide A 5346953.362 5276407.967 5519512.947 4849463.305 6354869.485 5255125.974 19387778.66 18896888.87 18886885.72 20704388.96 18644322.13 19441727.04 Lehualide I 316732.1981 350417.264 588218.9223 639758.8325 519214.1718 966617.5848 704526.5417 721490.662 732620.5707 1204660.422 978120.0137 815765.8399 hyperxanthone C 18782008.73 22380894.01 21273449.89 19464649.56 18632335.87 20097713.39 26146053.86 24980221.06 25540526.01 27419151.75 26574952.17 25424048.92 beta-(N(pros)-L-histidino)-L-tyrosine 4570143.817 4144107.106 4699505.693 4294725.286 3093820.599 3253565.195 5194842.927 5445492.377 4923973.015 4964304.5 3298906.615 2558155.458 Miraxanthin-III 5073046.982 3514395.331 4608939.481 3968812.887 4838329.808 3831938.35 4909384.303 5157706.74 5358949.266 4954393.844 4890096.708 4553677.805 8-Hydroxy-2,3,4,7-tetramethoxyphenanthrene 3466229.916 3306797.392 3052403.841 3201146.355 3752183.833 3469962.228 6358945.49 6341757.016 5851675.727 6730763.375 7792942.159 6139152.623 Urechitol B 54446752.42 54449547.52 52869552.14 43126534.01 49829955.93 45555075.74 55756300.76 56563030.32 63212864.51 62048922.39 56501710.6 57612118.22 Itoside L 9390785.434 8867566.58 11112718.64 8999240.907 8893974.311 8876770.118 5990151.68 6444325.853 6485572.374 5616186.211 6103096.491 5831604.284 beta-L-Fucose 1-phosphate 4267076.936 6664104.458 5614484.55 5762208.306 5062712.388 5913976.056 8942221.868 7101288.287 7276800.525 8916170.042 3797082.565 6018473.312 Dracunculifoside H 47452024.31 46730979.54 50518564.39 45811609.43 46293832.09 48197028.46 14860218.93 18132615.51 18521689.31 17310679.16 16244942.55 16576844.16 Cl-Amidine 77888068.75 77547727.59 77702771.32 80378683.1 78732848.96 81826922.09 77317081.41 95121518.39 94409854.56 97072545.38 94310995.09 93747897.4 Fraxamoside 24632591.59 15931583.85 18095191.32 15314463.31 23549713.83 24886043.94 14316135.06 10770381.19 11337601.27 14094218.53 10224577.15 11228852.29 Hongdoushan A 8439105.763 8476634.183 8772187.529 8378223.569 8604241.207 9083971.538 11820116.08 11929517.84 24605660.48 12188261.43 12546601.78 12037793.58 Sibiricose A3 8970038.956 9171930.465 9099956.827 9518731.556 9424966.912 9694643.478 9293852.45 10121745.3 10196891.31 10226282.21 7543240.774 9882449.026 12beta,20-Dihydroxy-16beta-Acetoxy-17-scalaren-19,20-olide 31768499.19 30852054.84 30523825.49 31588046.43 34130348.71 34257911.41 54797.45226 5380201.781 5595440.436 9022394.025 5344390.098 5182408.26 Hyrtios sesterterpene 1 3547953.259 3779255.19 3161994.377 3415580.705 3725803.676 3520535.313 2684312.583 3374218.967 3275902.733 2778452.197 3227250.647 2752648.998 Lethedoside B 13029598.82 11725368.56 12863690.96 11321911.68 12590007.19 15459772.02 1508239.977 6852560.067 2816001.994 2367198.296 1860857.492 7432241.55 Plumerubroside 10512201.64 9701504.13 8986554.362 10419510.94 9556831.134 11137673.83 5266885.951 4936692.89 2551534.088 4789160.555 5373716.179 4698946.37 Aquaticoside B 6197602.09 6202036.65 6172965.185 6570291.075 6716158.787 7482081.79 2721695.205 4204039.535 4183935.724 4861463.008 4234204.137 3924243.626 Erythroxyloside A 31301537.26 30507818.21 32304925.19 31638644.05 31076342.99 30735828.93 31761843.66 30541594.19 30816947.29 30270376.61 30843887.76 31633698.27 Pfaffic acid 5032307.552 5279529.107 4330065.974 4753227.772 4779354.678 5437547.11 12102779.62 9404596.291 9320144.696 9188899.324 9564239.638 8999195.429 Monospermoside 1907101.573 1293923.571 1239990.472 1337562.937 1197592.196 813405.4515 4118244.822 3600781.246 5604394.647 3898077.941 4133902.057 3544649.733 19-hydroxy-2,3-dinor-6-oxo-PGF1alpha 31779977.2 38335773.92 38361277.45 30961290.61 30711677.71 38453269.23 39184773.45 43245277.05 35101592.05 40500391.37 42496299.74 41102741.39 Carbocyclic Thromboxane A2 8243843.525 8495772.296 8264365.156 8027707.449 7891980.122 9023239.875 8461200.574 8515429.096 8732953.978 8009760.875 8619238.837 8299746.169 3'-Deoxydryopteric acid 9094968.406 9726074.753 9410233.21 8672519.628 9928187.906 10124525.15 13385416.21 14673502.06 13274438.04 13520931.37 7578119.714 13569871.57 2-Methoxyoctadecanoic acid 19214692.52 18840385.37 18299084.14 18676645.5 19392036.69 19186447.36 24900637.22 26327161.53 25865363.13 27251071.66 26735706.61 25846429.32 Litsenolide C1 8823142.15 9919017.749 11624806.96 11661827.69 13424066.42 15239356.72 10626540.8 12471343.71 14464223.54 15538907.52 5961156.537 14226299.53 Limazepine B1 24022649.23 22341160.51 21435629.61 21439429.23 21716918.25 21903527.29 26333725.96 26554558.89 26990410.07 26060870.77 26396998.63 24019234.87 2,3-dicaproin 7183842.804 7705636.634 7688307.792 7386926.434 7317849.334 8476892.831 8771209.979 9230473.346 8153756.853 8322192.272 8685142.921 8615655.013 2-n-Propyl-4-oxopentanoic acid 17220616.53 12742874.65 17617852.68 11843048.59 18528057.04 18476057.87 22141329.96 25325136.68 24002079.03 21436311.44 22916614.94 22171364.17 Boonein 15760507.44 15871160.89 15632099.45 14754680.69 15306014.75 16126586.05 16304115.3 17675071.96 17193156.83 17447745.5 17293845.99 17614301.43 Aduncin 973033.1324 690832.4196 780712.9974 1073653.818 1066105.045 742860.3289 870705.7218 1551785.234 983780.0907 690617.3641 865267.5289 851874.5941 Merrilliortholactone 8146021.88 8711662.078 7764860.482 7777359.831 7255481.766 8761893.284 10796324.78 10373155.01 11194887.47 10918835.87 10183380.43 11655473.15 Rosiridoside B 20826939.67 19828359.79 19249171.89 19451170.11 19226855.99 21667540.65 13420640.2 13758272.34 14395081.35 13867079.67 13294272.35 14204535.68 Staunoside C 50048047.46 48426338.68 50879170.09 48526090.58 45677377.27 48649411.41 19693983.99 20644602.55 20283167.64 19968191.7 19824841.84 20127251.3 Dankasterone A 13464884.69 13945564.54 14871405.5 16033427.74 15140526.17 18569752.24 16622550.11 13739653.58 13397383.7 12770118.77 11475734.2 11750510.01 (plusmn)-Taxifolin 8405459.321 8556185.26 8302844.21 4793436.042 9505212.352 6233089.669 17263358.41 10792531.33 11465930.33 11194699.82 16910745.38 10492996.19 Chakanoside I 9936027.47 9616758.673 10367177.47 10122183.57 9888076.544 10624437.09 18105233.34 18641929.67 17767043.04 17963035.46 18853555.14 18492422.4 circumanthracene 13835127.07 15147256.52 15043826.47 15812229.53 18442230.9 16787038.59 13919721.21 14736005.25 14976707.48 15018917.21 14942103.25 14396825.64 Isosyringalide 3'-alpha-L-rhamnopyranoside 9441745.524 8168690.711 9229889.404 8295420.152 8530115.946 8758170.976 1981971.154 2538717.896 2242873.255 2014038.329 2145908.413 2197335.35 (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate 2985549.449 3161987.423 2788689.792 2827903.168 2812675.695 3184021.375 611318.7741 725702.8635 621511.0132 733689.7488 520038.3813 613495.1199 Phomonitroester 7136353.545 7377648.439 7059055.503 6979703.426 6264721.982 6788338.101 5031010.932 4876939.226 5226396.602 5553682.28 4639833.767 4897609.451 3-(5'-Methylthio)pentylmalic acid 1118883.111 1650717.451 1351319.958 1247779.908 997429.7241 1352939.954 1818093.558 1128990.671 1550970.797 1622348.944 1426665.841 1160731.529 Gallicynoic acid B 11609634.57 11891354.21 6217382.036 11476279.04 10179259.59 10234123.3 19890997.89 12154191.27 21465697.96 22131209.75 20311154.03 21402831.47 Betulalbuside A 12762548.7 14179906.92 9505260.052 9557858.87 14546692.39 13638140.29 15011671.8 8070015.92 10566474.62 9353639.708 15008549.77 7364162.438 Flibanserin 4705772.27 2316371.757 4447787.937 4838623.334 4273150.778 4613216.92 4682526.839 5194237.478 5433117.028 5424009.859 4478352.433 4895227.09 Cichorioside L 2191439.117 2227399.708 2487352.419 2074135.283 2156605.114 2108955.048 3046042.361 3111277.418 3245320.752 3239174.392 3150679.682 2588400.129 Flavoplatycoside 257030.9681 670821.7625 1111394.786 1607248.854 1228951.315 1491174.65 1945042.914 1812669.085 1919746.769 2121287.702 1502404.281 2199354.494 Arborside A 3949530.59 4462592.292 4218135.577 4142934.164 2789671.033 4320036.978 6533824.521 7265803.277 7086095.749 6653759.812 6884875.845 6634463.434 Clerodendrin H 1200361.933 722245.5223 1470879.675 1176669.43 1095946.908 1103216.382 1352152.249 794057.0741 1151309.354 1486922.137 1467146.295 1375201.894 5-Methylthio-D-ribose 5222913.219 5203895.802 4983674.281 5046583.382 5364724.702 5063096.09 1162808.718 1081771.414 1257895.815 1241855.804 1006905.896 1106759.134 surugapyrrole B 1752529.739 1897358.284 1738110.77 1418945.1 1704081.24 1756418.297 2366148.905 1775282.128 2242800.502 2448856.015 2221085.035 1809392.604 Cadinane-4beta,5alpha,10beta-triol 9642631.679 9474127.955 15109949.65 14910423.76 14558559.46 14948148.81 12538702.81 14771233.34 14946964.75 13860187.29 12821838.62 13428865.91 4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline 855350.5796 1587902.713 1610710.79 1427480.538 1428893.618 1601485.058 1441929.774 719426.0448 1458975.68 1494626.537 1441707.304 1419608.817 (-)-Vallesamidine 7621258.051 7487609.982 8655363.022 7696826.774 7599167.299 7791330.685 4696311.551 5006072.019 5698902.48 5589727.332 4769521.584 5248907.791 Thalifendine 11494336.7 10290624.99 12166722.71 12878865.14 10863775.5 10560817.11 3280955.467 3524619.152 3575748.637 3951146.453 3834310.104 3491391.2 Diosalol 4507640.943 8158679.902 8519136.917 3729944.207 9752491.908 10266359.54 11414508.12 12579507.69 10690475.41 13278918.5 11634138.5 12462394.11 Versicolorin B 1175435.798 1160853.039 1210365.936 686031.4685 1143719.535 956562.0358 1526189.816 1554410.432 1484411.531 1492903.481 1093519.019 1280508.563 5Z-7-Oxozeaenol 7399207.757 7525269.291 7805797.844 8533970.129 7588465.674 6976579.3 12257529.63 11498484.1 11054834.65 12057793.3 12572942.82 11193984.96 Secosubamolide A 5010186.616 5758410.211 8223226.816 8161685.099 9402393.722 9773541.296 7298149.052 10096765.09 11842433.57 12243508.22 11289918.55 11780183.48 Zoamide C 2500630.037 2239534.525 2182854.221 1975444.458 2534790.135 2013351.775 133308.7294 1050252.845 1163719.592 1058176.157 967108.5998 1036964.55 (7Z,10Z)-hexadecadienoylcarnitine 2798963.566 2981558.654 3171654.547 2721427.296 2964276.465 2895876.846 3088975.953 3085689.734 3209510.808 3180729.597 3123360.277 3124553.289 12,20-Dihydroxy-19-acetoxy-14-methylenegeranylnerol 6088035.831 5197214.19 5321654.739 7256560.476 5473395.647 6459781.763 729243.7232 3713303.897 3923567.153 2784256.681 3120473.672 3319476.361 ent-19-Acetoxy-14,15,16-trihydroxymanoyl oxide 7779777.031 8343394.057 7120234.055 8079664.53 9392615.975 10723106.65 1397274.871 1274316.825 1522788.152 1220431.259 1271103.637 879757.3984 Dulxanthone G 8558541.899 8845863.551 8808853.967 8720673.326 8163170.38 8098707.153 6217906.604 7000645.75 6846472.662 7133121.618 7506069.363 7601246.633 Dictamnoside I 19754935.81 21433241.68 13958254.99 20253186.78 19449201.52 21455643.91 36294881.47 22390150.11 35762355.76 20242401.77 21256471.17 34395259.18 Stolonic acid B 630494.4308 608848.3749 697136.5087 813404.0656 650231.7337 934569.0613 2427044.294 1706827.085 1885053.034 1700019.491 1583822.546 1776209.601 Xerophilusin VI 21280044.96 20151949.67 21727664.58 20570495.27 19992477.72 21802514.21 18752026.42 18858912.71 18425324.68 18538025.32 17493364.57 17444283.79 Kadsuphilin D 6434606.469 5408220.551 6708517.855 6086137.826 5657303.894 6175136.616 4039787.438 4631254.559 3792985.641 3251416.266 3989507.273 4123003.327 Caudatoside E 34784929.25 37404828.71 36453210.94 37070193.32 37376742.47 37115543.31 6433424.302 5120190.209 1472263.506 5709154.083 5325612.728 6147584.436 Antibiotic FR 900261 1656014.405 1375827.852 1455947.773 1338706.545 1672244.343 1475814.72 1425893.13 1491850.373 1251657.707 1407597.375 1227781.692 1329565.955 Osmanthuside I 17342770.57 17500832.27 17438906.41 16489092.12 16645161.48 17917719.41 3822146.171 4297284.965 2481711.919 2709334.487 4030865.546 5168552.725 Kadsuphilin C 7453158.149 7793148.188 7332599.502 7355196.419 7398167.214 7748635.835 3136642.065 3575299.04 3030692.166 3153465.437 2934204.074 2807842.481 Malyngamide R 4511797.355 3346675.424 3213701.863 2995224.989 2791879.039 2995208.542 7106303.83 7018792.991 7193088.782 7633045.551 8382911.668 9179736.087 Zizyvoside I 26296994.39 15606385.94 15750880.9 14480437.15 16241792.35 16957919.33 13873210.31 14609944.12 14123131.08 13095348.04 13663696.96 12989894.02 Eurostoside 19641612.16 18861139.5 19871980.6 19577999.42 21624323.56 13706618.43 7090658.768 13284474.21 15088931.22 15345361.14 14357689.01 14095649.41 Broussonetine W 56566032.67 57304966.83 57734699.35 57060590.32 57368608.5 57419358.75 15297857.76 14341750.44 15973418.76 14175994.82 13659796.57 13832406.57 Kalmiatin 5489907.904 5767822.135 6017705.583 5789264.159 7335814.786 4458957.099 3831083.239 4078745.646 3580226.518 4053654.839 3204164.397 3448313.82 Methylspinazaline 467921.2143 461444.5494 849629.3102 770529.8547 907601.7981 207615.1946 2747022.293 1949256.31 7665264.682 2784782.564 2759662.847 2671765.743 L-Olivosyl-oleandolide 62845116.05 31718000.64 30964498.42 63302791.47 61293355.92 35194117.81 37296985.88 58667507.8 59856397.21 60274316.63 58104208.59 36173949.11 (3R)-3,11-dihydroxyundecanoic acid 11573775.31 13032185.15 11507764.74 10950352.29 10258250.04 12194865.78 18835804.24 21353397.2 19878769.18 27540690.61 20457328.89 19598772.16 Trivalvone 823081.8916 952484.4166 797653.1317 902520.3237 964776.3763 778153.6103 4104820.865 4367830.677 4874875.733 4160760.082 4184817.066 3936623.671 Altiloxin A 10017212.18 10356263.37 9257544.369 10212953.51 9526726.026 9994305.284 9001650.291 9578775.452 9119795.583 9502734.097 9029765.118 9575443.58 2-hydroxyoctanedioic Acid 46174232.18 47247979.51 45630470.36 45345923.51 46670186.53 47770475.44 29849601.34 29101650.1 28243323.08 28411895.44 29783299.4 27961003.17 Botryolide A 11229221.52 11682244.74 11128209.07 13106167.41 11660494.08 10966743.05 14316353.11 7763852.319 12565556.86 13014990.81 8824453.685 12709643.19 Jioglutin D 7663675.778 8137462.96 7505501.37 8326715.283 8273951.729 7806646.597 11323286.62 12488646.98 5888062.926 9159409.496 10438479.65 9438238.599 Yunngnin A 7807946.064 7987671.567 7427752.415 6971178.265 6917992.026 7270757.102 10741603.46 11946097.22 11384101.07 12236074.64 12112719.3 12645647.13 4-Hydroxyphenylacetylglutamic acid 21452742.57 20695354.78 22411177.58 19565831.73 22059714.1 20053654.76 12342697 9482748.541 9180539.806 8189773.846 7244340.846 8719315.153 Tsugicoline E 8000387.888 16198452.91 7698565.925 15811032.28 16093380.08 8627967.153 25794549.33 15701685.38 18049889.45 16317335.39 23856698.03 24578466.9 Osmundalin 2599528.634 3002361.646 2777685.877 2899919.387 2833836.024 2732566.026 2450886.552 2551990.441 2518244.576 3171981.591 2854323.227 2873625.703 Cycloparvifloralone 16381159.51 16441403.63 16833293.61 16688103.84 17227465.03 20182577.83 25043681.51 23574256.36 24048746.31 19128744.12 26363025.16 23492322.95 Cyrmenin A 11424749.98 11142823.78 12186850.07 11845454.99 11110218.15 11794975.91 462433.4779 333503.8962 340877.1507 457988.1928 847494.9077 501444.5453 6-keto Testosterone Enanthate 1074868.77 1116350.189 1059288.752 1183866.621 1281234.403 1325884.917 577578.4584 564178.7787 548844.1076 744571.0344 272586.5699 344684.4922 Zhankuic Acid A Methyl Ester 1645979.359 1562619.218 1388968.388 1756524.757 1664891.569 2070773.718 504541.1827 369197.8482 505955.7582 569195.1933 283140.2194 322151.0314 Nidurufin 6686856.132 7519356.498 7662709.949 7305075.358 7065944.286 7306554.627 10356618.78 10376656.28 9885519.911 9177079.057 10546028.25 10119133.17 Crenulatoside A 24085863.14 29044894.22 25471176.06 28725737.23 30127936.1 31986101.93 19288877.78 19915923.97 21043058.09 19467844.93 19670342.52 19052829.52 Methyl tumonoate A 10409517.18 10226827.33 10085911.71 10647411.61 10371614.89 10166404.67 12910974.97 12670074.55 14949606.31 12795720.26 13215991.06 12378887.79 Rehmapicroside 10928815.35 10895210.83 10022407.96 7595505.422 11409424.49 10635138.52 10413670.15 11828264.14 10731789.78 9909483.537 11912150.44 12330105.67 Papyracon B 32303085.73 34965705.62 32575937.59 32689966.16 30959365.04 34930446.88 47623707.65 45223401.63 54578238.89 53111666.39 47292506.33 52946726.93 2-epi-25-Methyldolichosterone 19114709.11 22616780.49 24217482.39 25909729.49 24852518.87 27509589.36 31890636.33 27447158.44 20899152.03 20924831.96 21334774.4 19401764.66 Isalexin 5984391.403 1923316.415 1173859.695 2044697.292 1240347.733 1988908.327 2473616.053 907828.6477 2433731.524 1086133.53 25633334.57 2264438.488 Arillanin G 9953756.957 10161327.32 11417074.59 11024631.48 10232139.22 11135729.18 6961686.695 6693162.659 6614511.832 6768306.187 7278459.904 6729533.445 Torachrysone 8-O-beta-D-glucoside 1279705.504 1588157.349 2143216.556 1815794.022 2024441.382 1709620.167 5600769.171 5293502.801 5621888.2 5666040.164 5486048.411 6750829.056 Rhyncoside D 2520367.651 2716270.323 2399715.387 2631585.722 2305536.164 2696704.046 2388412.745 1862145.283 2387816.988 2116448.788 2188964.756 2029242.451 Homobutein 4-glucoside 4863337.634 3273670.508 4023788.239 4337839.668 3930662.173 4176730.722 11343399.49 11935992.31 12399792.84 11987051.35 11727655.29 10374172.29 Anagyroidisoflavone B 436399.2396 475178.6564 95712.63627 287625.5602 147251.4514 109133.1905 3210898.472 3571215.228 3269905.424 2862593.899 3427071.484 2965557.003 4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid 2184070.395 2307353.039 2500218.367 2050887.026 2680195.145 2642048.241 2760038.845 2966875.532 2991241.362 2906399.338 2954185.926 3099949.208 Sinapic acid ethyl ester 9765267.705 9242950.733 9803139.837 9501313.011 9792866.946 9383676.767 15218416.81 15418233.66 14205921.83 16006155.95 14696900.97 14790745.99 Halfordin 2238048.767 2312373.157 1805243.578 1555512.597 1954989.8 2114256.354 3926182.367 4278664.086 3588057.503 3022946.645 3636931.614 3811267.5 8-Chlororugulovasine A 2004400.606 1820056.519 2084889.031 1639212.364 1245738.237 1424105.909 3625844.92 4833562.142 4204654.292 4956117.66 4423149.423 4345067.424 Ciprostene 11155894.12 12341834.29 11954762.99 9177019.33 15600733.09 17802460.19 4623476.907 4312932.382 4537207.183 4298086.969 3975149.507 4659962.806 demethylkotanin 1936381.073 1414997.163 2082946.593 1970730.152 2003777.941 2047017.675 3829666.335 4258933.858 4404308.161 4502506.585 3933445.438 3669598.439 Quanolirone II 16626984.96 15296063 14711694.99 15290341.61 16545568.74 16388577.59 10147068.31 9157100.756 10385541.85 8492493.681 7365437.809 8714095.934 Dibefurin 5126588.192 4623001.017 4194804.201 4585837.248 4545171.194 5771223.032 9389614.941 8871290.863 9133168.332 10500418.26 9096037.148 8907958.909 Validamine 7-phosphate 7008366.414 7801209.919 6704371.255 6932942.447 7596038.772 8697069.574 9346249.609 9589501.134 7849798.684 8901240.299 8255494.668 7451762.907 7-Demethoxy-7-oxo-albocycline 10913562.43 10844413.78 10579592.37 10353434.9 10603698.7 10453859.39 13625665.08 13465071.63 13745579.88 13973374.05 13448830.05 12426765.23 Gibberellin A82 2427553.591 1779354.605 2423970.947 2175237.497 2479739.523 2037340.423 2170064.886 2701300.373 2317149.57 2141841.11 2209756.41 2317596.076 2alpha-Hydroxytirotundin 6400091.653 6055590.373 5961768.484 5797141.512 6139244.838 5816136.269 5348413.457 4868430.436 4605475.88 5517263.408 4842248.919 5138490.249 12-epi-19-O-methyldeoxoscalarin 13380221.41 14083995.29 13847793.6 12167854.75 13425671.37 15992994.63 15919722.3 13822759.65 14494439.45 13811981.8 13803184.06 14078514.35 epsilon-L-norlysyl pyrraline 2966485.412 2878927.928 2866184.687 2933499.887 3084641.965 3451796 2318600.014 2218397.698 2233317.005 2164941.671 2134669.915 1832494.431 Pterolinus D 4019070.178 5173181.786 3581804.432 3785484.648 4081860.001 4715441.974 7372143.45 8567623.522 11560554.08 6859956.85 7046191.038 6087750.076 Apigenin 7-xyloside 16441377.71 17174414.34 16347938.16 16345160.29 17006618.67 16540699.21 34014132.03 32975310.43 33309841.59 35259569.09 33369627.44 33871358.5 Eurystatin C 25319626.14 26168308.58 26389139.18 24927827.29 24176952.31 26159602.55 83025659.35 53082078.38 52315093.28 78882792.05 78539220.87 56151689.76 Oxyayanin B 6-glucoside 7256631.62 6322985.803 7531068.664 6076196.533 8093665.606 6514750.47 325314.792 813439.5045 306951.0627 318325.8219 738767.2125 1024925.514 Sanguinolignan D 6369225.787 7351880.926 4304581.873 6349702.993 4958734.345 6162384.816 6743536.342 6977764.098 7856790.272 7942232.776 7591454.416 6710883.946 Kopsiyunnanine C1 21102049.77 21515589.79 21644847.18 22368980.92 25200539.48 25893808.89 19769674.12 21639746.73 19307795.89 19986175.41 19854766.12 16374802.99 Phorbasterone B 35312915.51 32460344.27 40042712.55 39810492.32 34302439.82 33821196.85 38841927.02 26165495.89 35140390.79 27152515.17 37236384.96 30937647.79 6'-O-alpha-D-glucopyranosylloganic acid 134366606.9 134573830.4 135911639.1 137789780.3 131610849.5 135730103 83216004.92 86821948.61 91200440.12 90700568.52 93197397.8 83875267.42 Bispyribac 65825742.73 67454155.74 64968400.11 63424534.94 65359907.86 65116700.39 17042686.28 16794228.96 17753872.5 14565705.94 16830619.88 16260741.67 Norlichexanthone 1826758.555 1638739.272 1202262.387 1268702.748 1588476.159 2292331.91 2320750.702 2644786.531 2719403.002 2745453.147 2457768.552 2578987.986 6-O-Veratroylcatalpol 29906719.95 31111314.69 30987670.31 29493276.29 30299732.01 30742337.03 12037183.2 12974015.22 12566489.68 12593930.78 12747189.99 11583430.6 Syringopicrogenin A 15503810.94 15176565.28 9290303.558 15202995.85 7165509.485 11149818.22 19062527.16 20152159.15 18351918.46 15194655.59 18037738.97 19618805.72 Pseudolaroside B 6521075.926 6443615.845 6478357.74 6061703.635 7465646.21 6427874.085 10337594.64 8860154.507 9299186.63 9938469.375 9691918.459 9289223.437 Ascocorynin 25361631.77 22291948.19 25527210.84 23572828.94 23153355.28 24160794.28 34441467.06 30609148.91 33263676.73 33286792 33823333.2 30927357.13 1,2-Dimethyl-6-hydroxy-7-methoxy-9,10-dihydrophenanthrene 3702926.089 3359870.301 2729391.436 3168529.165 3300517.657 3633283.262 4950892.014 5677139.917 4970608.303 4564654 4559305.865 5279124.824 buddlenol E 10622695.34 10082621.46 9754286.809 9548534.86 10795333.11 10431116.19 3743645.624 3628411.152 1560511.281 3179477.725 3182671.905 3149995.06 Jasmolactone B 3399257.676 5469277.898 4743082.436 3774284.894 5306536.327 4016572.689 5392873.925 5649378.432 5987254.716 6762875.507 5342553.557 4844275.833 Daidzin 2021569.487 1500921.585 1204997.917 1746561.563 1644436.037 1441383.216 2673489.097 3111720.125 3996548.781 2572782.672 2866106.808 2039542.027 (R)-4-Phosphopantoate 6590238.333 6155722.842 5721130.751 5978278.316 6187959.499 5992465.449 9776804.767 6855297.779 7860050.813 9461949.721 6883765.36 7732442.342 droxidopa 27299590.84 25868334.29 25929792.86 26174558.3 25363270.83 29169525.25 31874190.3 30881880.69 30462247.34 30465550.05 30578367 31186854.31 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside 17763194.46 6974063.86 16406998.17 16329401.96 16114089.19 17116714.75 10814773.7 8489488.02 10565440.81 5502581.306 4123974.958 9219892.766 Poliothyrsin 4637602.861 5042387.137 4355904.699 5759711.599 5752734.039 4254512.217 1222007.714 733292.2761 831393.6543 854697.3358 1494219.32 603011.7131 Cystothiazole E 2552269.727 3385397.836 2517031.562 2246771.947 2679096.706 2806243.772 2934484.932 2475213.693 3425473.092 3118527.668 3789735.771 3387415.166 AICAR 570481.5952 404250.0438 418908.1753 621458.4359 444256.203 380604.679 614356.8272 619211.2674 742127.8687 466443.0424 790204.4939 455799.8536 Kalbretorine 1597522.58 1805807.031 1898132.737 2280217.28 2563215.7 2759004.926 2152273.088 2122253.924 2333235.382 2304696.996 2166742.097 1867787.479 2-Amino-5-oxohexanoate 21678979.38 22273418.61 21547019.29 22493135.94 20920302.58 22294058.62 16376397.06 21293678.11 17268236.91 16889465.36 17195619.83 20185396.2 derrusnin 8107863.176 5459777.001 7312775.45 6811139.516 7728734.164 6812017.816 17206350.24 17873448.96 14743179.3 15961112.83 16445244.51 16011989.47 Serrulatoside 3423177.16 3503276.431 3934110.158 3490935.458 3936023.832 3615942.754 3299368.633 3357342.693 3103507.032 2876337.882 3502901.969 3874070.712 Glaucolide A 7255446.212 5976306.334 3676170.872 6306652.273 7790219.45 7481474.62 5665385.121 5271236.405 6551000.755 6063489.402 5747681.102 5516336.509 Limazepine C 10610832.82 9986131.456 8880130.942 9038250.785 9604497.039 9249444.384 12159325.33 14349857.86 14031314.45 13874586.68 13118871.69 11897069.09 5-Sulfosalicylate 5483002.193 5694895.635 5574853.685 5623078.637 5710212.63 6103670.186 4399544.936 4662864.369 4565184.648 4209989.953 4609164.138 4208645.615 Leu-Ala-Asp 5601068.867 6049684.103 5842119.844 5753317.315 5795826.196 6372718.448 3141056.451 2857434.445 2890124.633 3072060.998 2688860.156 2899223.095 Dehydrogaertneroside 33203797.66 35215481.44 32990357.79 34166774.64 32646664.07 34474381.29 33487879.46 36031223.72 36125026.9 35965690.14 35036191.47 34866673.8 Tensyuic acid C 12027805.38 12698774.52 15108262.53 12352779.97 11314891.89 11893945.69 15512624.11 14003647.3 16442610.15 21972874.67 19841685.51 14050463.69 6-Desmethylsideroxylin 1868997.336 2572408.334 2472971.321 2952064.678 2688376.696 2465152.025 4894157.562 5887727.706 5717122.567 5827703.16 5473559.974 5460977.572 Phaffiaol 10207468.41 9884706.952 10733075.8 12201991.72 14570544.7 13643041.46 8584917.672 9430384.835 9683984.773 10688935.27 9394536.884 9174602.783 (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid 2198898.447 1228828.941 1500193.404 1720102.541 1629222.648 2248359.91 6595724.276 5411733.762 4613681.881 4086069.996 5885613.347 4199234.456 5,6,3'-Trimethoxyflavone 4560626.632 4726405.364 5570693.068 5130296.98 4953209.308 4340628.403 15187250.29 14832497.67 14566399.85 15356504.71 15201038.01 15354967.32 Sargachromanol G 11018563.38 10145027.46 10249039.8 11630537.17 12111717.72 11176802 4585433.367 2080267.639 2599559.166 1735676.066 1115316.61 1467777.768 3,3'-Dimethylbisphenol A 538350.2898 580727.8142 641408.2714 670033.4355 720168.3787 867367.6023 799319.5086 839215.6164 674392.2414 782990.5886 870062.3183 842799.1932 5-Hydroxy-6-methoxy-3',4'-methylenedioxyfurano[2'',3'':7,8]flavanone 5935014.304 7181419.214 6691948.947 6929840.79 6350981.008 6624709.538 4100090.542 4511011.697 4182431.801 4518309.24 4134213.339 4534463.179 Ipanguline D10 10728699.51 10292822.71 10192737.76 10231339.67 9042459.734 10898452.35 4578923.363 4266581.38 4450467.465 3999375.349 3257781.762 3621062.436 Diethylstilbestrol diphosphate 9424404.081 5969151.656 6695673.897 8784200.952 9493129.534 9927977.843 5235972.836 5728260.348 6237076.892 6165372.789 6440561.038 5591306.87 Pestalotheol D 3926342.472 3620806.818 3318030.448 3819938.442 4519288.463 4046429.981 4908908.422 4991802.362 5171444.962 5678855.976 5354021.182 4987981.141 Acutissimalignan B 6156400.998 6296488.484 6578451.625 6261612.86 6167534.326 6073602.645 126233.1864 110374.6045 85492.40094 111462.369 341911.0936 114876.9907 Ophiopogonone A 3292520.122 3167702.898 3046290.573 2670223.624 1438773.679 3126497.629 479343.5474 1011311.808 1118850.819 1033908.946 391186.3436 452404.0097 12-Methoxyajmaline 12141127.74 11760864.93 11029004.16 11285256.88 12226837.63 12307599.98 10303263.15 9890015.751 10702754.82 9633594.367 9169311.78 8876706.748 Saliniketal A 3084538.686 3031761.284 3483839.144 3799961.147 3749988.82 4322911.432 1535373.524 1375257.535 1205677.145 1008382.223 1059782.341 1233948.35 2,3,4,5,2',3',4',6'-Octamethoxychalcone 9612175.642 8774048.934 9238090.152 8151066.146 8447428.96 9184052.907 4989843.01 4543759.715 4460784.944 4793421.261 3810975.274 5684717.165 tryptoquialanone 6424297.076 6401903.329 5123420.699 5890322.192 6519153.862 6432028.536 7705562.513 8268282.799 7232926.719 7780305.093 7107421.572 8021622.451 Catalpol 11089759.87 12255417.68 11761014.46 13713338.48 11886905.28 10578233.96 9040513.089 9327137.601 9663229.446 9350982.197 5507267.231 7971543.039 2-Deoxy-5,20,26-trihydroxyecdysone 20,22-acetonide 4622825.072 6284168.515 4406435.887 6354338.165 3524003.923 4185431.459 4905278.735 5498865.461 5567470.888 4978789.76 5518567.867 4745734.545 3alpha-Hydroxy-8alpha-acetoxy-3-desoxo-11beta,13-dihydroparishin A 8963951.277 7518403.397 8799610.238 7345984.167 6394571.353 7569974.912 11954858.5 10313712.28 9416230.273 10251196.89 12235307.73 6968074.186 Isoorientin 7,3',4'-trimethyl ether 7833356.469 6708805.047 7881079.88 7368796.483 6030704.743 8691133.046 7156292.13 7270143.197 6390387.015 8730833.533 6746268.973 5646723.741 Puerarin 6''-acetate 582349.1517 362241.0481 857448.5571 487059.5604 826468.2679 435285.2485 3628901.062 4272154.129 4269689.401 4334783.45 4519817.01 4342924.702 Dicranin 2328794.848 3813786.783 3376102.899 3721672.473 3168171.413 3359863.241 2369331.336 2286790.302 2362196.597 2794410.399 2340169.082 2439719.556 Elephantorrhizol 285360.248 341265.0228 470784.1936 443264.3778 344300.8092 430478.6403 503094.2901 614351.1435 700252.371 595115.4125 512750.1441 524810.2366 Strictoloside 4313003.351 3627491.855 3814795.337 3838835.696 3654091.967 3966129.568 3942703.172 2796329.093 4790982.527 3261339.421 3087502.412 2560790.877 Euplectin 421653.4721 755712.7175 927351.0432 564666.9644 776521.9742 343183.7057 524432.8265 315856.6675 479845.7162 364208.241 351272.0079 466899.0125 Tricalysioside U 102537633.6 102264296.6 103020975 98596223.47 65580772.96 102624183.1 76235739.93 77491766.42 78811692.42 79966289.52 80433395.35 77959631.1 (20s)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol 8864183.021 7065547.347 7126731.409 7555285.469 7924511.29 10159742.81 7329340.741 7287411.721 6945902.97 6748679.99 6487435.526 6223247.786 Sesartemin 350508471.4 356906816.6 351777589.3 352595572.5 357000637.5 353819182.9 249123338.1 258834395.9 262033901.2 261110445.7 260669284.2 261940691.6 Buxifoliadine-F 57314861.94 56742176.42 57824726.46 55954346.43 57468172.03 58831373.19 707825.1311 417617.9527 282121.2829 479809.5401 418785.1633 173862.1102 Brittonin B 1188226.756 1887373.728 1415309.871 1908395.257 1261264.346 1351006.194 2173709.754 2532142.693 3052061.877 2372514.422 3052983.092 1637472.222 Sieboldin 4718017.908 4996831.292 5390668.6 4300065.258 5124210.441 4366873.888 2893721.756 2405448.713 3133336.982 3031219.262 3475231.546 2579647.776 Stizolobate 3891687.628 3756145.953 3801728.04 4265360.011 3802840.872 3847100.003 5538085.846 4930800.49 5389261.38 5607154.386 5969532.334 5158858.933 TXB1 21446074.6 20154148.68 21907667.67 21589767.32 20167036.76 21555995.02 33596763.12 33170333.41 33331921.71 33602642.25 33482835.19 32070814.49 9,17-Octadecadiene-12,14-diyne-1,11,16-triol 12342855.79 12598498.24 11948193.05 12012299.95 12493546.51 13291299.89 12063095.19 12310984.05 12385620.82 12080143.7 11569308.35 11797010.07 Gabaculine 85843148.13 74745315.78 72100385.89 72675379.35 71209033.75 74571847.37 93853829.81 98905674.77 100225683.3 99922749.97 97746667.39 94387959.7 NMNH 4203961.914 3524572.911 3662145.414 3822493.361 3609918.936 4680108.824 7500891.368 7645018.805 8065051.372 7626172.113 13010703.69 7927245.548 Lamiide 3070422.706 2969398.483 2904025.908 3570366.109 3038246.169 3299267.949 1809411.532 2460314.97 2393492.672 1439276.826 1933615.941 1640983.162 Phe-Trp-Ala 9553096.904 10589757.23 10372382.12 9959863.026 10645019.17 10650217.61 25033752.46 25194884.19 25786393.91 24982761.32 24568009.4 23804216.04 Sphenostylin D 3634410.84 3931035.228 3652945.337 4075263.696 3714138.78 3084086.359 103597.5833 127883.0417 94650.88753 238281.4346 254141.0972 383347.4872 Stilbostemin B 3'-beta-D-glucopyranoside 8074742.139 8775866.321 8537361.372 8157338.313 8160089.453 8290724.831 1921907.86 2043910.947 2918918.648 1857248.276 2406407.81 2223046.037 2-Deoxystreptamine 4-phosphate 762170.2167 1062495.234 876657.6067 824067.0471 609953.1251 728334.6904 711123.1785 565437.7553 523324.0752 691724.4375 506249.1322 599339.8663 Pochonin F 3733413.103 3759229.115 3463131.659 2891151.864 3856446.809 3431009.64 3773680.459 3730551.141 4005850.094 4266098.785 3929180.273 4012098.531 Saframycin R 52080894.71 49684158.49 53790011.42 51378378.21 49977870.8 49206185.39 10000486.01 11492376.68 10395524.2 10955399.28 9622778.391 10009592.71 Pongaglabol 1642787.333 1299287.473 1959051.708 2012719.227 1854952.998 2063297.862 2551390.082 2143139.781 2358676 2316135.283 1741630.379 2318518.539 ISOPROPYL BETA-D-GLUCOPYRANOSIDE 3616292.203 3724720.927 3401112.334 3861459.808 3455762.593 4015850.18 3060211.429 3835383.672 3354911.126 3728145.052 3658835.138 3328078.951 Licoagroside C 7497489.129 7546848.346 7204392.82 8498630.249 7403125.812 8972696.875 5636677.169 5910204.179 5924538.226 5531850.831 5132597.622 6097443.457 chlortetracycline 11409600.46 11156679.72 11058666.23 11672721.24 11348960.32 11257110.93 6811327.359 6670605.594 6696008.849 6984102.473 7150969.419 6199720.035 (-)-Falcarinol 6179637.793 6384963.289 8633944.642 6698300.98 6424335.1 6445403.825 124639.9978 1032855.797 100106.1088 923293.898 144138.469 127042.7587 H-Pro-Asp-OH 5847268.424 5037191.61 4928264.672 4642657.342 4662831.337 5622460.894 3166761.599 3487857.743 3731685.725 3606855.842 3270327.302 3366600.453 Palmitoyl dopamine 7885093.739 7316534.055 7940425.386 6834088.396 6407931.843 6440711.611 3731737.959 3527563.266 3556194.171 3529312.567 2982760.363 3638851.364 (+)-Rauflexine 3935090.146 3512611.66 3791813.009 4553351.013 4833040.687 5406881.682 1900190.908 1667388.89 1807293.497 1699828.059 1399810.677 1636737.473 5'-O-beta-D-glucosyl dihydroascorbigen 7800776.458 13638421.57 7663614.112 8357505.77 7293167.014 13209085.81 716203.3835 698020.6248 579765.7364 813936.0326 563836.9062 473290.6535 Mollupentin 2''-O-rhamnoside 6025621.02 6659195.544 6166840.304 6216438.768 5832694.481 4610253.186 3537415.249 2581068.884 2613004.266 3368071.672 2964562.86 3602226.499 Tetracenomycin B1 1142460.013 1022984.278 124604.4562 1450843.582 1318196.623 1517118.23 3077469.16 3689383.272 3260422.273 3199229.633 3519489.606 3214537.762 6'-O-Desmethylterphenyllin 2601659.569 2575866.17 2480999.64 2729065.201 2842062.231 2795877.377 5899335.229 5249535.153 5937905.608 5906147.682 5549248.217 5679056.526 Myriaporone 4 15853254.89 13791007.29 18044853.94 17827174.6 13617854.53 15488701.38 15024697.47 14279963.96 18800701.65 16249399.01 16105449.99 18371764.56 Methylnissolin 3-O-glucoside 2093078.661 1691910.135 2207571.429 1373372.354 2859679.745 2836380.176 3586096.129 2298793.786 3177432.596 3268366.681 3271083.118 2633149.994 Flabellinol 17906840.13 16165204.88 18604014.54 18045218.95 15628339.17 18260143.53 29233144.56 22765152.37 23240678 21308929.33 18421863.54 19763258.64 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name IonMode Formula MolecularWeight m/z MassError Adduct RT (min) Score Level Column ClassI ClassII ClassIII CAS HMDB_ID KEGG_ID KEGG_MapID Lipidmaps_ID PubChemID SMILES InChIKey Bruceine A N C26H34O11 522.21011 521.20374 1.780892455 [M-H]- 5.463 0.544137561 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 25514-31-2 - - - - - CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O LPZSTPCYWWRQFU-VILODJCFSA-N Harpagide N C15H24O10 364.13695 409.1360103 2.362587719 [M+HCOOH-H]- 5.204 0.515070862 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 8/5/6926 HMDB0242331 - - - 4678529 CC1(O)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 XUWSHXDEJOOIND-UHFFFAOYSA-N Gardenoside N C17H24O11 404.13187 403.1248559 0.70756243 [M-H]- 5.073 0.51282406 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 24512-62-7 HMDB0252642 C09779 - LMPR0102070059 100058 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO XJMPAUZQVRGFRE-UHFFFAOYSA-N Deoxyshikonin N C16H16O4 272.10486 317.1031876 0.469073151 [M+HCOOH-H]- 6.079 0.714048216 1 C18 Benzenoids Naphthalenes Naphthoquinones 43043-74-9 - C18133 - - - CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C VOMDIEGPEURZJO-UHFFFAOYSA-N Linoleyl alcohol N C18H34O 266.26096 325.2747029 0.589845455 [M+CH3COOH-H]- 8.973 0.683410073 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 506-43-4 - - - LMFA05000557 - CCCCCC=CCC=CCCCCCCCCO JXNPEDYJTDQORS-HZJYTTRNSA-N Sibiricose A1 N C23H32O15 548.17413 547.1673251 0.903116035 [M-H]- 5.258 0.869164482 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 139726-40-2 - - - - - COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O DJBWDHVUJCXYBH-IBVGEFGBSA-N (-)-Catechin N C15H14O6 290.07904 271.061416 0.606893249 [M-H-H2O]- 6.002 0.626361832 1 C18 Phenylpropanoids and polyketides Flavonoids Flavans 18829-70-4 - C14079 - - - C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O PFTAWBLQPZVEMU-UHFFFAOYSA-N Granilin N C15H20O4 264.13616 263.1289986 0.524762914 [M-H]- 5.836 0.550692256 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 40737-97-1 - C09470 - - - CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3 ZEIYNPAINVEWGP-NQHOMTGGSA-N Vitexin-2''-O-rhamnoside N C27H30O14 578.16356 577.1570252 1.323575644 [M-H]- 5.522 0.651801584 1 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 64820-99-1 - C12628 - LMPK12110213 - CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O LYGPBZVKGHHTIE-HUBYJIGHSA-N Fructo-oligosaccharide DP7 / GF6 N C42H72O36 1152.38034 1151.372452 0.509948755 [M-H]- 1.451 0.742308872 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 62512-20-3 - - - - - C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)CO)O)O)O)O RUCFLBDDUFAPAQ-LYUODHIZSA-N 4',5,7-Trimethoxyflavonol N C18H16O6 328.09469 327.0877693 1.156026756 [M-H]- 5.72 0.558707772 1 C18 Phenylpropanoids and polyketides Flavonoids Flavones 1098-92-6 - - - - - COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O SGPXJCVFCJANKN-UHFFFAOYSA-N Artemotil N C17H28O5 312.19367 293.1760881 0.698626343 [M-H-H2O]- 6.663 0.664417022 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 75887-54-6 - - - - 3000469 CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C NLYNIRQVMRLPIQ-XQLAAWPRSA-N (+/-)-Pinocembrin N C15H12O4 256.07356 255.0663522 0.360044618 [M-H]- 6.476 0.691532212 1 C18 Phenylpropanoids and polyketides Flavonoids Flavans 68745-38-0 - - - - - C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 URFCJEUYXNAHFI-UHFFFAOYSA-N Pinobanksin 3-acetate N C17H14O6 314.07904 313.071937 0.627321827 [M-H]- 6.429 0.72710038 1 C18 Phenylpropanoids and polyketides Flavonoids Flavans 52117-69-8 - C16418 map00941 - 148556 CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 BJYHZSNSMVEQEH-SJORKVTESA-N LC3-mHTT-IN-AN2 N C15H10O4 254.05791 253.0506765 0.261873067 [M-H]- 6.644 0.679929944 1 C18 Phenylpropanoids and polyketides Neoflavonoids Neoflavones 7758-73-8 - - - LMPK12100031 5398649 C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O HUQKUJNSVHEHIH-UHFFFAOYSA-N 5,7-Dihydroxy-4-methylcoumarin N C10H8O4 192.04226 191.0346546 1.590412511 [M-H]- 5.764 0.636063977 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 2107-76-8 - - - - - CC1=CC(=O)OC2=CC(=CC(=C12)O)O QNVWGEJMXOQQPM-UHFFFAOYSA-N Zerumbone N C15H22O 218.16706 263.1654212 0.738708722 [M+HCOOH-H]- 6.784 0.541117349 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 471-05-6 HMDB0036667 C20262 - - 5372142 CC1=CCC(C)(C)C=CC(=O)C(C)=C/CC1 GIHNTRQPEMKFKO-RTTFEGKLSA-N Ethyl pivaloylacetate N C9H16O3 172.10995 171.1019411 4.119035936 [M-H]- 5.877 0.744894546 1 C18 Organic acids and derivatives Keto acids and derivatives Beta-keto acids and derivatives 17094-34-7 - - - - - CCOC(=O)CC(=O)C(C)(C)C VUYNTIDSHCJIKF-UHFFFAOYSA-N Methyl 3-O-methylgallate N C9H10O5 198.05282 243.0509605 0.30045139 [M+HCOOH-H]- 5.25 0.851741223 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 3934-86-9 - - - - - COC1=CC(=CC(=C1O)O)C(=O)OC LVVUKXKEXOTUPV-UHFFFAOYSA-N Maculosin N C14H16N2O3 260.11609 259.1095579 2.951967723 [M-H]- 5.191 0.813900975 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 2/4/4549 - C10605 - - - C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O LSGOTAXPWMCUCK-RYUDHWBXSA-N Aurantio-obtusin beta-D-glucoside N C23H24O12 492.12678 491.1200594 1.177398344 [M-H]- 5.591 0.668925355 1 C18 Benzenoids Anthracenes Anthraquinones 129025-96-3 - C10303 - - - CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)O LQYQYAJWKXDTHR-PHVGODQESA-N 3,4,5-Trimethoxybenzaldehyde N C10H12O4 196.07356 255.0871839 1.408041905 [M+CH3COOH-H]- 5.247 0.522019359 1 C18 Benzenoids Benzene and substituted derivatives Benzoyl derivatives 86-81-7 - - - - - COC1=CC(=CC(=C1OC)OC)C=O OPHQOIGEOHXOGX-UHFFFAOYSA-N D(+)-Raffinose N C18H32O16 504.16904 503.1618443 0.206798043 [M-H]- 1.447 0.969012008 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 17629-30-0 - - - - - C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O.O.O.O.O.O BITMAWRCWSHCRW-PFQJHCPISA-N Dicaprylyl carbonate N C17H34O3 286.2508 285.2434488 0.17895695 [M-H]- 9.901 0.537739881 1 C18 Organic acids and derivatives Organic carbonic acids and derivatives Carbonic acid diesters 1680-31-5 - - - - 9904000 CCCCCCCCOC(=O)OCCCCCCCC PKPOVTYZGGYDIJ-UHFFFAOYSA-N Senkyunolide A N C12H16O2 192.11503 191.1072788 2.34864799 [M-H]- 5.595 0.733632364 1 C18 Organoheterocyclic compounds Isobenzofurans - 63038-10-8 HMDB0258235 C17853 - - - CCCCC1OC(=O)C2=C1CCC=C2 ZPIKVDODKLJKIN-UHFFFAOYSA-N Hastatoside N C17H24O11 404.13187 385.1144467 0.932182624 [M-H-H2O]- 5.517 0.549572604 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 50816-24-5 HMDB0301945 - - - 599030 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O PRZVXHGUJJPSME-UHFFFAOYSA-N 2,3-Bis(3-indolylmethyl)indole N C26H21N3 375.17355 374.1671804 2.480051597 [M-H]- 6.401 0.549176927 1 C18 Organoheterocyclic compounds Indoles and derivatives Indoles 138250-72-3 - - - - - C1=CC=C2C(=C1)C(=CN2)CC3=C(NC4=CC=CC=C43)CC5=CNC6=CC=CC=C65 MJHVZTDHBWQIMN-UHFFFAOYSA-N (+)-(3R,8S)-Falcarindiol N C17H24O2 260.17763 259.1705101 0.692088032 [M-H]- 7.396 0.571828159 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 225110-25-8 - C08449 - LMFA05000658 - CCCCCCCC=CC(C#CC#CC(C=C)O)O QWCNQXNAFCBLLV-YWALDVPYSA-N Narcissin N C28H32O16 624.16904 623.1625642 1.320533083 [M-H]- 5.353 0.835734703 1 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 604-80-8 HMDB0037746 - - LMPK12110586 5481663 COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 UIDGLYUNOUKLBM-UHFFFAOYSA-N Fraxetin N C10H8O5 208.03717 207.0296509 1.05341371 [M-H]- 5.752 0.509837523 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 574-84-5 - C09265 - - - COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O HAVWRBANWNTOJX-UHFFFAOYSA-N Butylphthalide N C12H14O2 190.09938 249.1130409 1.257947775 [M+CH3COOH-H]- 7.035 0.841011952 1 C18 Organoheterocyclic compounds Benzofurans Benzofuranones 6066-49-5 HMDB0032064 C17854 - - 61361 CCCCC1C2=CC=CC=C2C(=O)O1 HJXMNVQARNZTEE-UHFFFAOYSA-N (-)-(E)-Guggulsterone N C21H28O2 312.20893 311.2016677 0.120740871 [M-H]- 8.208 0.911165642 1 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 39025-24-6 - - - - 6439929 CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C WDXRGPWQVHZTQJ-AUKWTSKRSA-N Methyl mycophenolate N C18H22O6 334.14164 333.1353303 2.963607322 [M-H]- 7.939 0.838262515 1 C18 Organoheterocyclic compounds Isocoumarans Isobenzofuranones 31858-66-9 - - - - - CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OC)O ZPXRQFLATDNYSS-BJMVGYQFSA-N Agarotetrol N C17H18O6 318.11034 299.0924519 0.277044462 [M-H-H2O]- 6.039 0.712629937 1 C18 Organoheterocyclic compounds Pyrans Pyranones and derivatives 69809-22-9 - - - - 13606036 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O CWMIROLCTHMEEO-JJXSEGSLSA-N Dihydroartemisinic acid N C15H24O2 236.17763 235.1701819 0.626865474 [M-H]- 7.573 0.676271631 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 85031-59-0 - - - - - CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O JYGAZEJXUVDYHI-DGTMBMJNSA-N 2-Desoxy-4-epi-pulchellin N C15H22O3 250.15689 249.1496061 0.064547085 [M-H]- 6.836 0.928812895 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 122872-03-1 - - - - - CC1CC2C(CC3(C1CCC3O)C)C(=C)C(=O)O2 BOPADYWRUULRBD-MBICNOSFSA-N Hellebrigenol N C24H34O6 418.23554 417.2285622 0.770450988 [M-H]- 7.513 0.59690615 1 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 508-79-2 - - - LMST01130012 - CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)CO)O ABVKNZHLRVHZSO-UHFFFAOYSA-N 4aalpha,7alpha,7aalpha-Nepetalactone N C10H14O2 166.09938 165.0913564 4.356500656 [M-H]- 5.595 0.600304907 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 21651-62-7 - C09791 - LMPR0102070013 161367 CC1CCC2C1C(=O)OC=C2C ZDKZHVNKFOXMND-NBEYISGCSA-N Lactobionic acid N C12H22O12 358.11113 357.1039056 0.211044767 [M-H]- 1.355 0.866129407 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 96-82-2 HMDB0253945 - - - 60793 OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O JYTUSYBCFIZPBE-UHFFFAOYSA-N Lawsone methyl ether N C11H8O3 188.04735 247.0611086 0.752151557 [M+CH3COOH-H]- 5.728 0.583839791 1 C18 Benzenoids Naphthalenes Naphthoquinones 2348-82-5 - - - - - COC1=CC(=O)C2=CC=CC=C2C1=O OBGBGHKYJAOXRR-UHFFFAOYSA-N Guaiol N C15H26O 222.19836 281.2123619 0.458782513 [M+CH3COOH-H]- 7.571 0.612963006 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 489-86-1 HMDB0252966 C09676 - LMPR0103410007 521245 CC1CCC2=C1CC(CCC2C)C(C)(C)O TWVJWDMOZJXUID-UHFFFAOYSA-N 1alphaH,5alphaH-Guaia-6-ene-4beta,10beta-diol N C15H26O2 238.19328 297.2070971 0.34786117 [M+CH3COOH-H]- 7.732 0.716804406 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 2013537-81-8 - - - - - CC(C)C1=CC2C(CCC2(C)O)C(CC1)(C)O IWQURBSTAIRNAE-KBXIAJHMSA-N 3-O-Methylgallic acid N C8H8O5 184.03717 183.0295483 1.74791745 [M-H]- 5.209 0.576870265 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 3934-84-7 - C05616 - - - COC1=CC(=CC(=C1O)O)C(=O)O KWCCUYSXAYTNKA-UHFFFAOYSA-N Lavandoside N C16H20O9 356.11073 355.1040609 1.771777871 [M-H]- 5.288 0.712654713 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 117405-51-3 HMDB0301717 - - - 13916049 COC1=CC(C=CC(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O IEMIRSXOYFWPFD-BJGSYIFTSA-N Methyl 3,4-dihydroxybenzoate N C8H8O4 168.04226 167.0342661 4.129530857 [M-H]- 4.99 0.769870034 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 2150-43-8 - - - - - COC(=O)C1=CC(=C(C=C1)O)O CUFLZUDASVUNOE-UHFFFAOYSA-N Scutellarein N C15H10O6 286.04774 285.0412587 2.862080693 [M-H]- 6.034 0.502652257 1 C18 Phenylpropanoids and polyketides Flavonoids Flavones 529-53-3 - C10184 - LMPK12111160 - C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O JVXZRQGOGOXCEC-UHFFFAOYSA-N Curcumol N C15H24O2 236.17763 295.1917083 0.755126241 [M+CH3COOH-H]- 7.857 0.725401141 1 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 4871-97-0 HMDB0038122 - - - 228604 CC(C)C1CC23OC1(O)CC(=C)C2CCC3C QRMPRVXWPCLVNI-UHFFFAOYSA-N Glaucocalyxin A N C20H28O4 332.19876 313.1810318 0.216215331 [M-H-H2O]- 7.648 0.713087215 1 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids 79498-31-0 HMDB0252739 - - - 14193397 CC1(C)C2CC(O)C34C(O)C(CCC3C2(C)CCC1=O)C(=C)C4=O UCDVIBNDYLUWFP-UHFFFAOYSA-N cis-9,10-Epoxystearic Acid N C18H34O3 298.2508 297.2434193 0.27062659 [M-H]- 8.337 0.956703691 1 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 24560-98-3 - - - LMFA02000001 - CCCCCCCCC1C(O1)CCCCCCCC(=O)O IMYZYCNQZDBZBQ-SJORKVTESA-N alpha-Isopropylmalate N C7H12O5 176.06848 175.0605133 3.786430206 [M-H]- 5.461 0.958999056 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 3237-44-3 HMDB0000402 C02504 map00620;map01110;map01100;map01210;map01230;map00290 - 5280523 CC(C)[C@@](O)(CC(O)=O)C(O)=O BITYXLXUCSKTJS-ZETCQYMHSA-N Anisatin N C15H20O8 328.11582 327.1087374 0.662442116 [M-H]- 5.478 0.712900264 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 5230-87-5 HMDB0302686 C09294 - - - C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 GEVWHIDSUOMVRI-QHRGTXDDSA-N Daphnetin N C9H6O4 178.02661 177.0190222 1.616665087 [M-H]- 5.029 0.73341681 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 486-35-1 - C03093 - - 5280569 C1=CC(=C(C2=C1C=CC(=O)O2)O)O ATEFPOUAMCWAQS-UHFFFAOYSA-N Shanziside N C16H24O11 392.13187 391.1240829 1.242128971 [M-H]- 5.289 0.576179899 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 29836-27-9 - C17066 - - - CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O YSIFYNVXJOGADM-KDYWOABDSA-N Sibiricose A5 N C22H30O14 518.16356 517.1565513 0.562188827 [M-H]- 5.194 0.933261666 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 107912-97-0 - - - - - COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O ZPEADZHVGOCGKH-YQTDNFGYSA-N Effusol N C17H16O2 252.11503 297.1133888 0.629978836 [M+HCOOH-H]- 5.79 0.579451144 1 C18 Benzenoids Phenanthrenes and derivatives Hydrophenanthrenes 73166-28-6 - - - - - CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O GEXAPRXWKRZPCK-UHFFFAOYSA-N Paederosidic acid N C18H24O12S 464.09885 463.0920869 1.156969596 [M-H]- 5.259 0.688759635 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 18842-98-3 - - - - - CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O ICTKKPLVSHVNDV-FCVLBCLDSA-N Methylophiopogonanone A N C19H18O6 342.11034 341.1029059 0.391943883 [M-H]- 5.73 0.533132202 1 C18 Phenylpropanoids and polyketides Homoisoflavonoids Homoisoflavans 74805-92-8 - - - - - CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O BXTNNJIQILYHJB-UHFFFAOYSA-N 3',4'-Dihydroxyflavone N C15H10O4 254.05791 299.0563595 0.981976507 [M+HCOOH-H]- 6.109 0.86552766 1 C18 Phenylpropanoids and polyketides Flavonoids Flavones 4143-64-0 - - - - 145726 C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O SRNPMQHYWVKBAV-UHFFFAOYSA-N Taxifolin 7-O-beta-D-glucoside N C21H22O12 466.11113 447.0935984 0.575768017 [M-H-H2O]- 5.651 0.667611849 1 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 14292-40-1 - - - - 14282775 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O BJAHHJOBSKZTFE-JUIPTLLLSA-N Steviol N C20H30O3 318.2195 317.2120307 0.531942565 [M-H]- 8.464 0.899844456 1 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids 471-80-7 HMDB0036706 C20212 - LMPR01040120 313280 CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O QFVOYBUQQBFCRH-UHFFFAOYSA-N Asperulosidic acid N C18H24O12 432.12678 431.11987 0.902531005 [M-H]- 4.997 0.61705688 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 25368-11-0 HMDB0248668 - - - 13935238 CC(=O)OCC1=CC(O)C2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O DGDWCRWJRNMRKX-UHFFFAOYSA-N 2,5-Dimethoxybenzoic acid N C9H10O4 182.05791 241.0717079 0.560702647 [M+CH3COOH-H]- 5.154 0.654815367 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 2785-98-0 - - - - - COC1=CC(=C(C=C1)OC)C(=O)O NYJBTJMNTNCTCP-UHFFFAOYSA-N N-Lactoyl-Phenylalanine N C12H15NO4 237.10011 236.0927103 0.420624908 [M-H]- 5.081 0.841648523 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 183241-73-8 HMDB0062175 - - - 11075454 C[C@H](O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O IIRJJZHHNGABMQ-WPRPVWTQSA-N 2-O-beta-D-Glucopyranosyl-L-ascorbic acid N C12H18O11 338.08492 337.0778507 0.682419402 [M-H]- 1.416 0.947366844 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 562043-82-7 - - - - - C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O MLSJBGYKDYSOAE-DNYNHWTLSA-N D-Fructose-6-phosphate N C6H13O9P 260.02972 241.0116822 0.914447518 [M-H-H2O]- 1.291 0.646757334 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 26177-86-6 HMDB0000124 - - - - C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O GSXOAOHZAIYLCY-HSUXUTPPSA-N DL-Mannitol N C6H14O6 182.07904 181.0709865 4.138310994 [M-H]- 1.347 0.988068803 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 87-78-5 HMDB0000765 C00392 map00051;map02010;map02060 - - C(C(C(C(C(CO)O)O)O)O)O FBPFZTCFMRRESA-KVTDHHQDSA-N beta-Glycerophosphate N C3H9O6P 172.01368 171.0055368 4.901856573 [M-H]- 1.316 0.564377917 1 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 154804-51-0 HMDB0002520 C02979 - - 2526 C(C(CO)OP(=O)(O)O)O DHCLVCXQIBBOPH-UHFFFAOYSA-N Aflatoxin B1 N C17H12O6 312.06339 311.0552525 2.683605965 [M-H]- 5.803 0.694385834 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 1162-65-8 HMDB0006552 C06800 map05204;map05225;map00254;map00980 LMPK10000006 186907 [H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O OQIQSTLJSLGHID-WNWIJWBNSA-N 5-Hydroxyferulic acid N C10H10O5 210.05282 209.0453166 0.968151063 [M-H]- 5.494 0.532288698 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1782-55-4 HMDB0035484 C05619 map00940;map01110;map01100;map01061 - 446834 COC1=C(O)C(O)=CC(C=CC(O)=O)=C1 YFXWTVLDSKSYLW-NSCUHMNNSA-N 5-Phenylvaleric acid N C11H14O2 178.09938 177.0913999 3.81880636 [M-H]- 5.325 0.629415979 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 2270-20-4 HMDB0002043 - - - 16757 OC(=O)CCCCC1=CC=CC=C1 BYHDDXPKOZIZRV-UHFFFAOYSA-N Vanilpyruvic acid N C10H10O5 210.05282 209.0452567 1.253503909 [M-H]- 5.211 0.518881548 1 C18 Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives 1081-71-6 HMDB0011714 - - - 14124 COC1=C(O)C=CC(CC(=O)C(O)=O)=C1 YGQHQTMRZPHIBB-UHFFFAOYSA-N Paullinic acid N C20H38O2 310.28718 309.2799907 0.356787354 [M-H]- 11.438 0.730673174 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 17735-94-3 HMDB0035159 C21946 - LMFA01030367 5312518 CCCCCCC=C/CCCCCCCCCCCC(O)=O URXZXNYJPAJJOQ-FPLPWBNLSA-N Tridecanedioic acid N C13H24O4 244.16746 243.160156 0.016497243 [M-H]- 6.74 0.903448997 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 505-52-2 HMDB0002327 - - LMFA01170014 10458 OC(=O)CCCCCCCCCCCC(O)=O DXNCZXXFRKPEPY-UHFFFAOYSA-N Thiolutin N C8H8N2O2S2 228.00272 226.9945649 3.750523836 [M-H]- 5.488 0.610349994 1 C18 Organic nitrogen compounds Organonitrogen compounds N-arylamides 87-11-6 HMDB0034228 - - - 6870 CN1C(=O)C(NC(C)=O)=C2SSC=C12 MHMRAFONCSQAIA-UHFFFAOYSA-N 2,6-Dihydroxybenzoic acid N C7H6O4 154.02661 153.0184845 5.359750033 [M-H]- 5.387 0.746392925 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 303-07-1 HMDB0013676 C21298 map01120;map00362 - 9338 OC(=O)C1=C(O)C=CC=C1O AKEUNCKRJATALU-UHFFFAOYSA-N Oglufanide N C16H19N3O5 333.13247 332.1254578 0.863879387 [M-H]- 5.405 0.7732761 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 38101-59-6 HMDB0028830 - - - 100094 N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O LLEUXCDZPQOJMY-AAEUAGOBSA-N Uridine 5'-monophosphate N C9H13N2O9P 324.03587 323.0284481 0.376251888 [M-H]- 1.444 0.862930813 1 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine ribonucleotides 58-97-9 HMDB0000288 C00105 map00240;map01100 - 6030 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O DJJCXFVJDGTHFX-XVFCMESISA-N 3-Ethoxy-3-oxopropanoic acid N C5H8O4 132.04226 191.0555543 4.587006365 [M+CH3COOH-H]- 5.215 0.885396322 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 1071-46-1 HMDB0000576 - - - 70615 CCOC(=O)CC(O)=O HGINADPHJQTSKN-UHFFFAOYSA-N Stachyose N C24H42O21 666.22186 665.2148175 0.386510201 [M-H]- 1.447 0.887542662 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 470-55-3 HMDB0003553 C01613 map00052 - 439531 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O UQZIYBXSHAGNOE-XNSRJBNMSA-N Levoglucosan N C6H10O5 162.05282 207.0507352 1.757730566 [M+HCOOH-H]- 0.534 0.589625212 1 C18 Organoheterocyclic compounds Oxepanes - 498-07-7 HMDB0000640 - - - 2724705 [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O TWNIBLMWSKIRAT-VFUOTHLCSA-N Ac-DL-Trp-OH N C13H14N2O3 246.10044 245.0932066 0.270460102 [M-H]- 5.56 0.748120365 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 87-32-1 HMDB0255052 - - - 2002 CC(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O DZTHIGRZJZPRDV-UHFFFAOYSA-N Undecanedioic acid N C11H20O4 216.13616 215.1285568 1.402959856 [M-H]- 6.25 0.817564816 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 1852-04-6 HMDB0000888 - - LMFA01170007 15816 OC(=O)CCCCCCCCCC(O)=O LWBHHRRTOZQPDM-UHFFFAOYSA-N Allopurinol riboside N C10H12N4O5 268.08077 327.0944626 0.773506224 [M+CH3COOH-H]- 4.669 0.685962647 1 C18 Nucleosides, nucleotides, and analogues Pyrazolo[3,4-d]pyrimidine glycosides - 16220-07-8 HMDB0000481 - - - 5273534 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC2=C1NC=NC2=O KFQUAMTWOJHPEJ-DAGMQNCNSA-N 3,3-Dimethylglutaric acid N C7H12O4 160.07356 159.0654848 4.843039887 [M-H]- 5.505 0.663630247 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 4839-46-7 HMDB0002441 - - LMFA01170086 20984 CC(C)(CC(O)=O)CC(O)=O DUHQIGLHYXLKAE-UHFFFAOYSA-N 1,2-Cyclohexanedione N C6H8O2 112.05243 171.0655588 6.882911285 [M+CH3COOH-H]- 5.279 0.725003815 1 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 765-87-7 HMDB0031344 C06105 map00930;map01120 - 13006 O=C1CCCCC1=O OILAIQUEIWYQPH-UHFFFAOYSA-N 4,6-Dioxoheptanoic acid N C7H10O4 158.05791 157.0497912 5.18021255 [M-H]- 5.114 0.530365908 1 C18 Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives 51568-18-4 HMDB0000635 - - - 5312 CC(=O)CC(=O)CCC(O)=O WYEPBHZLDUPIOD-UHFFFAOYSA-N Mycophenolic acid N C17H20O6 320.12599 301.108202 0.037424815 [M-H-H2O]- 6.079 0.513135289 1 C18 Organoheterocyclic compounds Isocoumarans Isobenzofuranones 24280-93-1 HMDB0015159 C20380 - - 446541 COC1=C(CC=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C HPNSFSBZBAHARI-RUDMXATFSA-N Protocatechualdehyde N C7H6O3 138.0317 137.0234362 6.982291032 [M-H]- 5.287 0.50273083 1 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 139-85-5 HMDB0059965 C16700 map01063;map00950 - 8768 OC1=CC=C(C=O)C=C1O IBGBGRVKPALMCQ-UHFFFAOYSA-N Costunolide N C15H20O2 232.14633 277.144478 0.22414241 [M+HCOOH-H]- 8.265 0.51200318 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 553-21-9 HMDB0036688 C09382 map00909;map01110 - 5367559 CC1=CCCC(C)=C/C2OC(=O)C(=C)C2CC1 HRYLQFBHBWLLLL-GYIATTAWSA-N (E)-3-(4-Methoxyphenyl)acrylic acid N C10H10O3 178.063 177.0550628 3.578331197 [M-H]- 5.259 0.720048495 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids 943-89-5 HMDB0002040 - - - 699414 COC1=CC=C(C=CC(O)=O)C=C1 AFDXODALSZRGIH-QPJJXVBHSA-N p-Tolualdehyde N C8H8O 120.05752 165.054953 6.388221421 [M+HCOOH-H]- 4.961 0.807744336 1 C18 Benzenoids Benzene and substituted derivatives Benzoyl derivatives 104-87-0 HMDB0029638 C06758 map00622;map01120;map01100;map01220 - 7725 CC1=CC=C(C=O)C=C1 FXLOVSHXALFLKQ-UHFFFAOYSA-N 2'-Deoxyguanosine N C10H13N5O4 267.09676 266.089619 0.595193435 [M-H]- 4.615 0.996792797 1 C18 Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides 961-07-9 HMDB0000085 C00330 map00230;map01100 - 187790 NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 YKBGVTZYEHREMT-KVQBGUIXSA-N Uridine N C9H12N2O6 244.06954 243.0622316 0.034382115 [M-H]- 2.434 0.973883604 1 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 58-96-8 HMDB0000296 C00299 map00240;map01100 - 6029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O DRTQHJPVMGBUCF-XVFCMESISA-N Bilobalide N C15H18O8 326.10017 307.0823194 0.155126595 [M-H-H2O]- 5.701 0.530861529 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 33570-04-6 HMDB0242203 C07605 - - 545839 CC(C)(C)C1(O)CC2OC(=O)CC22C(=O)OC3OC(=O)C(O)C123 MOLPUWBMSBJXER-UHFFFAOYSA-N Estriol N C18H24O3 288.17255 287.1655402 1.006898991 [M-H]- 6.448 0.773745521 1 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids 50-27-1 HMDB0000153 C05141 map00140;map01100;map07226 LMST02010003 5756 [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 PROQIPRRNZUXQM-ZXXIGWHRSA-N Phthalic acid mono-2-ethylhexyl ester N C16H22O4 278.15181 277.1445627 0.189631748 [M-H]- 7.264 0.654602559 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 4376-20-9 HMDB0013248 C03343 - - 20393 CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O DJDSLBVSSOQSLW-UHFFFAOYSA-N Guanosine N C10H13N5O5 283.09167 282.0845783 0.735936201 [M-H]- 4.125 0.97918994 1 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - 118-00-3 HMDB0000133 C00387 map00230;map01100 - 6802 NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 NYHBQMYGNKIUIF-UUOKFMHZSA-N D-Pantothenic acid N C9H17NO5 219.11067 218.1031432 1.034950274 [M-H]- 5.054 0.998465553 1 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 867-81-2 HMDB0000210 C00864 map00770;map00410;map01110;map01100;map04977 LMFA08020419 6613 CC(C)(CO)C(C(=O)NCCC(=O)O)O GHOKWGTUZJEAQD-ZETCQYMHSA-N Phosphonoacetic acid N C2H5O5P 139.98746 184.9860615 2.867838512 [M+HCOOH-H]- 1.42 0.67626839 1 C18 Organic acids and derivatives Organic phosphonic acids and derivatives Organic phosphonic acids 4408-78-0 HMDB0004110 C05682 map00440;map01120 - 546 OC(=O)CP(O)(O)=O XUYJLQHKOGNDPB-UHFFFAOYSA-N Ethyl glucuronide N C8H14O7 222.07396 221.0660051 2.949013707 [M-H]- 1.412 0.744031917 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 17685-04-0 HMDB0010325 - - - 18392195 CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O IWJBVMJWSPZNJH-UQGZVRACSA-N Inosinic acid N C10H13N4O8P 348.0471 347.0400503 0.719268234 [M-H]- 1.873 0.738846099 1 C18 Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides 131-99-7 HMDB0000175 C00130 map00230;map01060;map01065;map01070;map01100;map01110;map01130;map01523;map04742 - 8582 O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O GRSZFWQUAKGDAV-KQYNXXCUSA-N D-Erythrose 4-phosphate N C4H9O7P 200.00859 259.0224438 0.231080375 [M+CH3COOH-H]- 1.292 0.681261399 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 103302-15-4 HMDB0001321 C00279 - - 122357 O[C@H](COP(O)(O)=O)[C@@H](O)C=O NGHMDNPXVRFFGS-IUYQGCFVSA-N gamma-Glu-Gly N C7H12N2O5 204.07462 185.0562034 3.021457043 [M-H-H2O]- 1.99 0.70947558 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 1948-29-4 HMDB0011667 - - - 165527 N[C@@H](CCC(=O)NCC(O)=O)C(O)=O ACIJGUBIMXQCMF-BYPYZUCNSA-N Pyrroloquinoline quinone N C14H6N2O8 330.01242 310.9941777 1.340261554 [M-H-H2O]- 6.187 0.727615018 1 C18 Organoheterocyclic compounds Quinolines and derivatives Pyrroloquinolines 72909-34-3 HMDB0013636 C00113 map00350 - 1024 OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O MMXZSJMASHPLLR-UHFFFAOYSA-N Emodin N C15H10O5 270.05282 269.045609 0.329706026 [M-H]- 7.831 0.941499362 1 C18 Benzenoids Anthracenes Anthraquinones 518-82-1 HMDB0035214 C10343 - LMPK13040008 3220 CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O RHMXXJGYXNZAPX-UHFFFAOYSA-N Phenoxodiol N C15H12O3 240.07864 285.0770184 0.743229319 [M+HCOOH-H]- 5.934 0.581682621 1 C18 Phenylpropanoids and polyketides Isoflavonoids Hydroxyisoflavonoids 81267-65-4 HMDB0256416 D04498 - - - OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2 ZZUBHVMHNVYXRR-UHFFFAOYSA-N Prunetin N C16H12O5 284.06847 283.0614281 0.908620136 [M-H]- 6.791 0.78045214 1 C18 Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 552-59-0 HMDB0034127 C10521 map00943 LMPK12050353 5281804 COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1 KQMVAGISDHMXJJ-UHFFFAOYSA-N Aloe emodin N C15H10O5 270.05282 315.0513288 1.143603003 [M+HCOOH-H]- 5.41 0.515064928 1 C18 Benzenoids Anthracenes Anthraquinones 481-72-1 HMDB0030829 C10294 - LMPK13040002 10207 OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O YDQWDHRMZQUTBA-UHFFFAOYSA-N Raspberry ketone N C10H12O2 164.08373 223.0974379 1.17077422 [M+CH3COOH-H]- 5.546 0.642543427 1 C18 Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 5471-51-2 HMDB0033723 - - - 21648 CC(=O)CCC1=CC=C(O)C=C1 NJGBTKGETPDVIK-UHFFFAOYSA-N Traumatic Acid N C12H20O4 228.13616 227.1286821 0.779957092 [M-H]- 6.344 0.780553782 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 6402-36-4 HMDB0000933 C16308 map00592;map01110 LMFA01170002 5283028 OC(=O)CCCCCCCCC=CC(O)=O MAZWDMBCPDUFDJ-VQHVLOKHSA-N Verbenalin N C17H24O10 388.13695 387.1297688 0.306125598 [M-H]- 4.776 0.582006653 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 548-37-8 HMDB0301853 C09802 - LMPR0102070016 - COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12 HLXRWTJXGMHOFN-XJSNKYLASA-N (+/-)-Decursinol N C14H14O4 246.08921 245.0818694 0.164928218 [M-H]- 6.928 0.556779705 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins 5993-18-0 HMDB0033914 - - - - CC1(C)OC2=C(CC1O)C=C1C=CC(=O)OC1=C2 BGXFQDFSVDZUIW-UHFFFAOYSA-N Hesperetin N C16H14O6 302.07904 301.0720653 1.076878065 [M-H]- 5.728 0.549595363 1 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 520-33-2 HMDB0005782 C01709 map00941 LMPK12140003 72281 COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 AIONOLUJZLIMTK-AWEZNQCLSA-N Palmitoylglycine N C18H35NO3 313.26169 312.2544281 0.121650228 [M-H]- 9.43 0.731728215 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 2441-41-0 HMDB0013034 - - LMFA08020079 151008 CCCCCCCCCCCCCCCC(=O)NCC(O)=O KVTFEOAKFFQCCX-UHFFFAOYSA-N 5-Feruloylquinic acid N C17H20O9 368.11073 367.1035762 0.397134194 [M-H]- 5.249 0.922165057 1 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 40242-06-6 HMDB0240478 C02572 - - 10133609 COC1=CC(C=CC(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1O RAGZUCNPTLULOL-KQJPBSFVSA-N H-gamma-Glu-Gln-OH N C10H17N3O6 275.11174 256.0938809 0.214999171 [M-H-H2O]- 2.031 0.56775978 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 10148-81-9 HMDB0011738 C05283 - - 150914 N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O JBFYFLXEJFQWMU-WDSKDSINSA-N 2,4,6-Trihydroxybenzaldehyde N C7H6O4 154.02661 153.0186145 4.515687075 [M-H]- 4.734 0.630586853 1 C18 Benzenoids Phenols Benzenetriols and derivatives 487-70-7 HMDB0125090 - - - 68099 OC1=CC(O)=C(C=O)C(O)=C1 BTQAJGSMXCDDAJ-UHFFFAOYSA-N Kaurenoic acid N C20H30O2 302.22458 301.2172991 0.063354489 [M-H]- 9.821 0.899531052 1 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids 6730-83-2 HMDB0302664 C11874 map01100;map00904;map01110 - - [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O NIKHGUQULKYIGE-OTCXFQBHSA-N Nicotiflorin N C27H30O15 594.15848 593.1521603 1.649888671 [M-H]- 5.621 0.924461255 1 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 17650-84-9 HMDB0302426 C21833 - LMPK12111734 5318767 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O RTATXGUCZHCSNG-QHWHWDPRSA-N Coumestrol N C15H8O5 268.03717 249.0193453 0.092079125 [M-H-H2O]- 5.27 0.801789385 1 C18 Phenylpropanoids and polyketides Isoflavonoids Coumestans 479-13-0 HMDB0002326 C10205 map01061;map00943;map01110 LMPK12090018 5281707 OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 ZZIALNLLNHEQPJ-UHFFFAOYSA-N (Z)-2-Decenoic acid N C10H18O2 170.13068 169.1226467 4.310274032 [M-H]- 5.864 0.670227408 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 15790-91-7 HMDB0242157 - - LMFA01030780 5356596 [H]C(CCCCCCC)=C(/[H])C(O)=O WXBXVVIUZANZAU-HJWRWDBZSA-N Tropolone N C7H6O2 122.03678 181.0500296 5.329392237 [M+CH3COOH-H]- 4.951 0.904121099 1 C18 Hydrocarbon derivatives Tropones Tropolones 533-75-5 HMDB0259299 C15474 map07216 - - OC1=CC=CC=CC1=O MDYOLVRUBBJPFM-UHFFFAOYSA-N 13-Methyltetradecanoic acid N C15H30O2 242.22458 241.2170941 0.767270848 [M-H]- 9.905 0.670869322 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 2485-71-4 HMDB0061707 - - LMFA01020009 151014 CC(C)CCCCCCCCCCCC(O)=O ZOCYQVNGROEVLU-UHFFFAOYSA-N Angelicain N C15H16O6 292.09469 291.0875238 0.457951899 [M-H]- 5.876 0.642398787 1 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 49624-66-0 HMDB0030120 - - - 11022681 CC(C)(O)C1CC2=C(O)C3=C(OC(CO)=CC3=O)C=C2O1 FHCHSXPHLRBEBR-UHFFFAOYSA-N Coixol N C8H7NO3 165.04259 164.0345031 4.767891252 [M-H]- 4.746 0.512994408 1 C18 Organoheterocyclic compounds Benzoxazoles Benzoxazolones 532-91-2 HMDB0036582 - - - 10772 COC1=CC=C2NC(=O)OC2=C1 MKMCJLMBVKHUMS-UHFFFAOYSA-N Toralactone N C15H12O5 272.06847 317.0667963 0.464272174 [M+HCOOH-H]- 5.6 0.716602965 1 C18 Organoheterocyclic compounds Naphthopyrans Naphthopyranones 41743-74-2 HMDB0038549 C17673 - - 5321980 COC1=CC(O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1 WEHXAEGTVPWKDY-UHFFFAOYSA-N Orientin N C21H20O11 448.10056 447.0937434 1.078847056 [M-H]- 5.37 0.85158686 1 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 28608-75-5 HMDB0030614 C10114 - LMPK12110470 5382105 OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 PLAPMLGJVGLZOV-UHFFFAOYSA-N Dihydrocoumarin N C9H8O2 148.05243 147.0442534 5.920789331 [M-H]- 4.993 0.554124654 1 C18 Phenylpropanoids and polyketides 3,4-dihydrocoumarins - 119-84-6 HMDB0036626 C02274 map01120;map00624 - 660 O=C1CCC2=CC=CC=C2O1 VMUXSMXIQBNMGZ-UHFFFAOYSA-N 1,2,3-Trimethoxybenzene N C9H12O3 168.07864 227.0923366 1.210377416 [M+CH3COOH-H]- 5.449 0.621797909 1 C18 Benzenoids Phenol ethers Anisoles 634-36-6 HMDB0303354 - - - - COC1=CC=CC(OC)=C1OC CRUILBNAQILVHZ-UHFFFAOYSA-N 1beta-Hydroxyalantolactone N C15H20O3 248.14124 247.1339352 0.019343484 [M-H]- 6.167 0.577377941 1 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 68776-47-6 HMDB0031970 - - - 78117269 CC1CCC(O)C2(C)CC3OC(=O)C(=C)C3C=C12 FRNIMDDQCZHAFA-UHFFFAOYSA-N N-benzoyl-L-aspartic acid N C11H11NO5 237.06372 236.0564333 0.055927301 [M-H]- 5.071 0.751738516 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 12/3/4631 HMDB0034251 - - - 95664 OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O DJLTZJGULPLVOA-UHFFFAOYSA-N Alloimperatorin N C16H14O4 270.08921 269.0820852 0.648826356 [M-H]- 6.377 0.628004179 1 C18 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 642-05-7 HMDB0301848 C09053 - - - CC(C)=CCC1=C2C=COC2=C(O)C2=C1C=CC(=O)O2 KDXVVZMYSLWJMA-UHFFFAOYSA-N Hydroxygenkwanin N C16H12O6 300.06339 299.0564216 1.105037439 [M-H]- 6.677 0.540527211 1 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 20243-59-8 HMDB0037339 - - LMPK12111045 5318214 COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 RRRSSAVLTCVNIQ-UHFFFAOYSA-N 2,3,4-Trihydroxybenzoic acid N C7H6O5 170.02152 151.0031078 3.60094358 [M-H-H2O]- 5.522 0.620241144 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 610-02-6 HMDB0059964 - - - 11874 OC(=O)C1=C(O)C(O)=C(O)C=C1 BRRSNXCXLSVPFC-UHFFFAOYSA-N Dihydroferulic acid N C10H12O4 196.07356 195.0657926 2.383701586 [M-H]- 5.382 0.617966082 1 C18 Phenylpropanoids and polyketides Phenylpropanoic acids - 1135-23-5 HMDB0062121 - - - 14340 COC1=CC(CCC(O)=O)=CC=C1O BOLQJTPHPSDZHR-UHFFFAOYSA-N Methyl syringate N C10H12O5 212.06847 211.0609445 1.063314523 [M-H]- 5.118 0.553594533 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 884-35-5 HMDB0254615 - - - 70164 COC(=O)C1=CC(OC)=C(O)C(OC)=C1 ZMXJAEGJWHJMGX-UHFFFAOYSA-N (E)-3,4-Dimethoxycinnamic acid N C11H12O4 208.07356 207.0657758 2.32717884 [M-H]- 5.23 0.725856936 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 14737-89-4 HMDB0034315 - - - 717531 COC1=C(OC)C=C(C=CC(O)=O)C=C1 HJBWJAPEBGSQPR-GQCTYLIASA-N (-)-Hydroxycitric acid N C6H8O8 208.02192 189.0042695 0.71868293 [M-H-H2O]- 1.284 0.507937454 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives 27750-10-3 HMDB0031159 - - LMFA01050511 - OC(C(O)=O)C(O)(CC(O)=O)C(O)=O ZMJBYMUCKBYSCP-UHFFFAOYSA-N Chrysophanol N C15H10O4 254.05791 253.0505502 0.235262216 [M-H]- 8.236 0.801674733 1 C18 Benzenoids Anthracenes Anthraquinones 481-74-3 HMDB0030670 C10315 - LMPK13040006 10208 CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O LQGUBLBATBMXHT-UHFFFAOYSA-N Tetradecanoic acid N C14H28O2 228.20893 227.2013261 1.331593299 [M-H]- 9.492 0.849003328 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 544-63-8 HMDB0000806 C06424 map00061;map01100 LMFA01010014 11005 CCCCCCCCCCCCCC(O)=O TUNFSRHWOTWDNC-UHFFFAOYSA-N Myristelaidic acid N C14H26O2 226.19328 225.1856109 1.631570474 [M-H]- 8.892 0.834910565 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 50286-30-1 HMDB0062248 - - LMFA01030250 5312402 CCCCC=CCCCCCCCC(O)=O YWWVWXASSLXJHU-AATRIKPKSA-N cis-10-Pentadecenoic acid N C15H28O2 240.20893 239.2014019 0.949683794 [M-H]- 9.367 0.88343331 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 84743-29-3 HMDB0304816 - - LMFA01030259 - CCCCC=C/CCCCCCCCC(O)=O APXSAEQXOXTDAM-WAYWQWQTSA-N cis-7,10,13,16-Docosic acidtraenoic acid N C22H36O2 332.27153 331.2642948 0.195076457 [M-H]- 10.612 0.585357839 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 28874-58-0 HMDB0002226 C16527 map01040;map04216 LMFA01030178 5497181 CCCCCC=C/CC=C/CC=C/CC=C/CCCCCC(O)=O TWSWSIQAPQLDBP-DOFZRALJSA-N 12-hydroxystearic acid N C18H36O3 300.26644 299.2590602 0.265833614 [M-H]- 8.606 0.754721135 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 106-14-9 HMDB0061706 - - LMFA02000130 7789 CCCCCCC(O)CCCCCCCCCCC(O)=O ULQISTXYYBZJSJ-UHFFFAOYSA-N Suberic acid N C8H14O4 174.08921 173.0812711 3.669802149 [M-H]- 5.664 0.821063466 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 505-48-6 HMDB0000893 C08278 - LMFA01170001 10457 OC(=O)CCCCCCC(O)=O TYFQFVWCELRYAO-UHFFFAOYSA-N 1H-Indole-3-acetamide N C10H10N2O 174.07931 173.0713662 3.698232007 [M-H]- 5.178 0.624145806 1 C18 Organoheterocyclic compounds Indoles and derivatives Indoles 879-37-8 HMDB0029739 C02693 map00380 - 397 NC(=O)CC1=CNC2=C1C=CC=C2 ZOAMBXDOGPRZLP-UHFFFAOYSA-N Shikimic acid N C7H10O5 174.05282 173.0447737 4.287695977 [M-H]- 1.947 0.644131175 1 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 138-59-0 HMDB0003070 C00493 map01063;map01100;map01061;map01230;map00400;map01110;map01060;map01130;map01070 - 8742 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O JXOHGGNKMLTUBP-HSUXUTPPSA-N Glucaric acid N C6H10O8 210.03757 209.0297441 2.503733389 [M-H]- 1.345 0.987662884 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 87-73-0 HMDB0000663 C00818 map00053;map01100 LMFA01170108 33037 O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O DSLZVSRJTYRBFB-LLEIAEIESA-N D-Gluconic Acid N C6H12O7 196.05831 195.0503908 3.15833308 [M-H]- 1.334 0.962569218 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 526-95-4 HMDB0000625 C00257 - - 10690 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O RGHNJXZEOKUKBD-SQOUGZDYSA-N L-Ascorbic acid N C6H8O6 176.03209 175.0240516 4.194583329 [M-H]- 1.957 0.944064152 1 C18 Organoheterocyclic compounds Dihydrofurans Furanones 50-81-7 HMDB0000044 C01041 map00350;map00350 - - [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO CIWBSHSKHKDKBQ-JLAZNSOCSA-N 3-hydroxylaurate N C12H24O3 216.17255 215.1649122 1.562790368 [M-H]- 7.386 0.850170737 1 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 1883-13-2 HMDB0000387 - - LMFA01050037 5312805 CCCCCCCCC[C@H](O)CC(O)=O MUCMKTPAZLSKTL-NSHDSACASA-N N-acetylleucine N C8H15NO3 173.10519 172.0972279 3.824894332 [M-H]- 5.546 0.99796758 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 1188-21-2 HMDB0011756 C02710 - - 70912 CC(C)C[C@H](NC(C)=O)C(O)=O WXNXCEHXYPACJF-ZETCQYMHSA-N N-acetylvaline N C7H13NO3 159.08954 158.0814434 5.007202045 [M-H]- 5.27 0.999523964 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 96-81-1 HMDB0011757 - - - 66789 CC(C)[C@H](NC(C)=O)C(O)=O IHYJTAOFMMMOPX-LURJTMIESA-N p-cresol glucuronide N C13H16O7 284.08961 265.0719185 0.382058992 [M-H-H2O]- 5.7 0.516763146 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 17680-99-8 HMDB0011686 - - - 154035 CC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 JPAUCQAJHLSMQW-XPORZQOISA-N 12Z-Tridecenoic acid N C13H24O2 212.17763 271.1916577 0.601776238 [M+CH3COOH-H]- 7.348 0.575855578 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 6006-06-0 - - - LMFA01030046 5282737 C=CCCCCCCCCCCC(=O)O PARCICAYFORNPH-UHFFFAOYSA-N 2-Keto-D-Gluconic acid N C6H10O7 194.04265 253.0564204 0.6678525 [M+CH3COOH-H]- 1.312 0.762590954 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 669-90-9 HMDB0011732 C06473 map00030;map01100;map01120 - 50 OCC(O)C(O)C(O)C(=O)C(O)=O VBUYCZFBVCCYFD-UHFFFAOYSA-N N6-Acetyllysine N C8H16N2O3 188.11609 187.108158 3.359486517 [M-H]- 1.895 0.65760404 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 692-04-6 HMDB0000206 C02727 map00310 - 92832 CC(=O)NCCCC[C@H](N)C(O)=O DTERQYGMUDWYAZ-ZETCQYMHSA-N N-Acetylasparagine N C6H10N2O4 174.06406 155.0453865 5.018016154 [M-H-H2O]- 0.534 0.541952648 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 4033-40-3 HMDB0006028 - - - 99715 CC(=O)N[C@@H](CC(N)=O)C(O)=O HXFOXFJUNFFYMO-BYPYZUCNSA-N Dethiobiotin N C10H18N2O3 214.13174 213.1241289 1.452994287 [M-H]- 4.896 0.509682637 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 533-48-2 HMDB0003581 C01909 map00780;map01100 - 445027 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O AUTOLBMXDDTRRT-JGVFFNPUSA-N trans-vaccenic acid N C18H34O2 282.25588 281.248509 0.251602741 [M-H]- 9.879 0.745909815 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 693-72-1 HMDB0003231 C08367 - LMFA01030077 5281127 CCCCCCC=CCCCCCCCCCC(O)=O UWHZIFQPPBDJPM-BQYQJAHWSA-N trans-10-Nonadecenoic acid(C19-1T) N C19H36O2 296.27153 295.2641389 0.307592812 [M-H]- 11.029 0.843874739 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 147527-21-7 - - - LMFA01030361 5312512 CCCCCCCCC=CCCCCCCCCC(=O)O BBOWBNGUEWHNQZ-MDZDMXLPSA-N 2'-Deoxyuridine N C9H12N2O5 228.07462 227.067139 0.79338545 [M-H]- 3.436 0.74425978 1 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides 951-78-0 HMDB0000012 C00526 map00240 - 13712 OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O MXHRCPNRJAMMIM-SHYZEUOFSA-N 5-methyluridine N C10H14N2O6 258.08519 257.0779274 0.144911283 [M-H]- 4.7 0.698348186 1 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 1463-10-1 HMDB0000884 - - - 445408 CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O DWRXFEITVBNRMK-JXOAFFINSA-N inosine N C10H12N4O5 268.08077 267.0734742 0.015543912 [M-H]- 4.132 0.800182642 1 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - 58-63-9 HMDB0000195 C00294 map00230;map01100 - 6021 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12 UGQMRVRMYYASKQ-KQYNXXCUSA-N 3,4-Dihydroxymandelaldehyde N C8H8O4 168.04226 227.0559937 0.989616892 [M+CH3COOH-H]- 4.914 0.734996018 1 C18 Benzenoids Benzene and substituted derivatives Phenylacetaldehydes 13023-73-9 HMDB0006242 C05577 map01100;map00350 - 151725 OC(C=O)C1=CC(O)=C(O)C=C1 YUGMCLJIWGEKCK-UHFFFAOYSA-N Hydroxyphenyllactic acid N C9H10O4 182.05791 163.0393497 4.175997994 [M-H-H2O]- 5.566 0.656308117 1 C18 Phenylpropanoids and polyketides Phenylpropanoic acids - 89919-57-3 HMDB0000755 C03964 - - 9378 OC(CC1=CC=C(O)C=C1)C(O)=O JVGVDSSUAVXRDY-UHFFFAOYSA-N 6-Hydroxymelatonin N C13H16N2O3 248.11609 247.1087232 0.269305078 [M-H]- 5.202 0.505352453 1 C18 Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles 2208-41-5 HMDB0004081 C05643 map00380 - 1864 COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1 OMYMRCXOJJZYKE-UHFFFAOYSA-N p-Hydroxyphenylacetylglycine N C10H11NO4 209.06881 208.0611365 1.78668834 [M-H]- 5.128 0.69704163 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 28116-23-6 HMDB0000735 C05596 map00350 - 440732 OC(=O)CNC(=O)CC1=CC=C(O)C=C1 CPPDWYIPKSSNNM-UHFFFAOYSA-N D-Xylonic acid N C5H10O6 166.04774 165.0395518 5.348981534 [M-H]- 1.351 0.952378495 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 526-91-0 HMDB0059750 C00502 map00040 - 6602431 OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O QXKAIJAYHKCRRA-FLRLBIABSA-N 3,4,5-Trimethoxycinnamic acid N C12H14O5 238.08413 237.0767178 0.471324107 [M-H]- 6.103 0.53022012 1 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 90-50-6 HMDB0002511 - - - 735755 COC1=CC(C=CC(O)=O)=CC(OC)=C1OC YTFVRYKNXDADBI-SNAWJCMRSA-N 2-Hydroxyhexadecanoic acid N C16H32O3 272.23514 271.2279539 0.418272568 [M-H]- 9.482 0.967890929 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 764-67-0 HMDB0031057 - - LMFA01050047 92836 CCCCCCCCCCCCCCC(C(=O)O)O JGHSBPIZNUXPLA-UHFFFAOYSA-N 4-Thiouridine N C9H12N2O5S 260.04669 259.039808 1.607467121 [M-H]- 5.739 0.542329942 1 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 13957-31-8 HMDB0246588 - - - 323398 OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O ZLOIGESWDJYCTF-UHFFFAOYSA-N Terephthalic acid N C8H6O4 166.02661 165.0186838 3.771460701 [M-H]- 5.418 0.762127 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 100-21-0 HMDB0002428 C06337 map01120;map01100;map00627;map01220;map00624 - 7489 OC(=O)C1=CC=C(C=C1)C(O)=O KKEYFWRCBNTPAC-UHFFFAOYSA-N 3,5-Dihydroxybenzoic acid N C7H6O4 154.02661 153.0186138 4.519998746 [M-H]- 5.032 0.758357854 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 99-10-5 HMDB0013677 - - - 7424 OC(=O)C1=CC(O)=CC(O)=C1 UYEMGAFJOZZIFP-UHFFFAOYSA-N L-Glycyl-L-Valine N C7H14N2O3 174.10044 173.0924765 3.811058059 [M-H]- 3.555 0.597290592 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 1963-21-9 HMDB0028854 - - - 2724807 CC(C)[C@H](NC(=O)CN)C(O)=O STKYPAFSDFAEPH-LURJTMIESA-N L-Leucyl-L-Valine N C11H22N2O3 230.16304 229.1555255 0.93182975 [M-H]- 5.259 0.563351486 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 13588-95-9 HMDB0028942 - - - 352038 CC(C)CC(N)C(=O)NC(C(C)C)C(O)=O MDSUKZSLOATHMH-UHFFFAOYSA-N 2-Hexyl-3-phenyl-2-propenal N C15H20O 216.15141 275.1654428 0.614428997 [M+CH3COOH-H]- 7.239 0.512771326 1 C18 Phenylpropanoids and polyketides Cinnamaldehydes - 101-86-0 HMDB0031736 - - - 1550884 CCCCCCC(C=O)=C/C1=CC=CC=C1 GUUHFMWKWLOQMM-NTCAYCPXSA-N D-Erythronolactone N C4H6O4 118.02661 163.0238994 7.715214332 [M+HCOOH-H]- 1.403 0.74367474 1 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones 15667-21-7 HMDB0000349 - - - 5325915 O[C@@H]1COC(=O)[C@@H]1O SGMJBNSHAZVGMC-PWNYCUMCSA-N GMP N C10H14N5O8P 363.058 362.0508702 0.468880848 [M-H]- 1.866 0.759280998 1 C18 Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides 85-32-5 HMDB0001397 C00144 map00230;map01060;map01065;map01100;map01523;map04022;map04740;map04742;map04744 - 6804 NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 RQFCJASXJCIDSX-UUOKFMHZSA-N Inositol N C6H12O6 180.06339 179.0552824 4.484838117 [M-H]- 1.411 0.958939927 1 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 87-89-8 HMDB0000211 C00136 map00650;map01120;map01100;map00062;map00071;map01212;map01056;map01200;map00630;map01130;map00310 - 892 O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O CDAISMWEOUEBRE-GPIVLXJGSA-N Heptadecanoic acid N C17H34O2 270.25588 269.2486494 0.256780618 [M-H]- 10.726 0.763529689 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 506-12-7 HMDB0002259 - - LMFA01010017 10465 CCCCCCCCCCCCCCCCC(O)=O KEMQGTRYUADPNZ-UHFFFAOYSA-N Trehalose N C12H22O11 342.11622 341.1087229 0.576228713 [M-H]- 1.447 0.965893363 1 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 99-20-7 HMDB0000975 C01083 map00500;map01100;map01110;map02010;map02060 - 7427 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O HDTRYLNUVZCQOY-LIZSDCNHSA-N Allantoin N C4H6N4O3 158.04399 157.035737 6.030184495 [M-H]- 1.371 0.943392744 1 C18 Organoheterocyclic compounds Azoles Imidazoles 97-59-6 HMDB0000462 C01551 - - 204 NC(=O)NC1NC(=O)NC1=O POJWUDADGALRAB-UHFFFAOYSA-N L-Arginine N C6H14N4O2 174.11168 173.1036691 4.08287498 [M-H]- 1.278 0.99934729 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 74-79-3 HMDB0000517 C00062 map00220;map00261;map00330;map00331;map00472;map00970;map01060;map01064;map01100;map01110;map01130;map01230;map02010;map04974;map05014;map05132;map05142;map05146;map05230 - 6322 N[C@@H](CCCNC(N)=N)C(O)=O ODKSFYDXXFIFQN-BYPYZUCNSA-N L-Dihydroorotic acid N C5H6N2O4 158.03276 157.0246208 5.310574143 [M-H]- 1.866 0.674847983 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 5988-19-2 HMDB0003349 C00337 map00240;map01100 - 439216 OC(=O)[C@@H]1CC(=O)NC(=O)N1 UFIVEPVSAGBUSI-REOHCLBHSA-N L-Histidine N C6H9N3O2 155.06948 154.0613288 5.489198023 [M-H]- 1.259 0.991106607 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 71-00-1 HMDB0000177 C00135 map00340;map00410;map00970;map01060;map01065;map01100;map01110;map01230;map02010;map04974;map05230 - 6274 N[C@@H](CC1=CN=CN1)C(O)=O HNDVDQJCIGZPNO-YFKPBYRVSA-N N-Acetyl-L-glutamic acid N C7H11NO5 189.06372 188.0559196 2.646736037 [M-H]- 2.501 0.782522568 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 1188-37-0 HMDB0001138 C00624 map00220;map01110;map01100;map01210;map01230;map01130 - 70914 CC(=O)N[C@@H](CCC(O)=O)C(O)=O RFMMMVDNIPUKGG-YFKPBYRVSA-N L-Tryptophan N C11H12N2O2 204.08988 203.0821552 2.081385799 [M-H]- 5.24 0.983383726 1 C18 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives 73-22-3 HMDB0000929 C00078 map00260;map00380;map00400;map00404;map00901;map00966;map00970;map01060;map01061;map01063;map01070;map01100;map01110;map01130;map01210;map01230;map04726;map04974;map04978;map05143 - 6305 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O QIVBCDIJIAJPQS-VIFPVBQESA-N homo-gamma-Linolenic acid N C20H34O2 306.25588 305.2486329 0.172732429 [M-H]- 10.34 0.79408498 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 1783-84-2 HMDB0002925 C03242 map00591;map01040;map01100 LMFA01030158 5280581 CCCCCC=C/CC=C/CC=C/CCCCCCC(O)=O HOBAELRKJCKHQD-QNEBEIHSSA-N 4-Aminohippuric acid N C9H10N2O3 194.06914 193.0614025 2.254438753 [M-H]- 4.954 0.676152163 1 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 61-78-9 HMDB0001867 D06890 - - 2148 NC1=CC=C(C=C1)C(=O)NCC(O)=O HSMNQINEKMPTIC-UHFFFAOYSA-N trans-Aconitic acid N C6H6O6 174.01644 173.0084277 4.093323659 [M-H]- 2.281 0.906875012 1 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives 4023-65-8 HMDB0000958 C02341 map00660 - 444212 OC(=O)CC(=C/C(O)=O)C(O)=O GTZCVFVGUGFEME-HNQUOIGGSA-N Undecylenic acid N C11H20O2 184.14633 229.1443582 0.933103869 [M+HCOOH-H]- 6.466 0.875618049 1 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 112-38-9 HMDB0033724 C13910 - LMFA01030036 5634 OC(=O)CCCCCCCCC=C FRPZMMHWLSIFAZ-UHFFFAOYSA-N Tyrosol N C8H10O2 138.06808 183.0657296 3.986378452 [M+HCOOH-H]- 5.716 0.875233852 1 C18 Benzenoids Phenols Tyrosols and derivatives 501-94-0 HMDB0004284 C06044 - - 10393 OCCC1=CC=C(O)C=C1 YCCILVSKPBXVIP-UHFFFAOYSA-N (Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid N C9H7IO2S 305.92115 304.9142223 1.217004404 [M-H]- 0.53 0.80611725 2 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids 426821-41-2 - - - - 9839500 C1=CC(=CC=C1C=C(C(=O)O)S)I DJCVSFWGKYHMKH-YVMONPNESA-N 1,4-Dioxane-2,5-diol N C4H8O4 120.04226 165.0400564 3.362173746 [M+HCOOH-H]- 7.723 0.875770166 2 C18 Organoheterocyclic compounds Dioxanes 1,4-dioxanes 23147-58-2 - - - - - C1C(OCC(O1)O)O ATFVTAOSZBVGHC-UHFFFAOYSA-N Naringenin triacetate N C21H18O8 398.10017 379.0822542 0.290978354 [M-H-H2O]- 1.381 0.553850927 2 C18 Phenylpropanoids and polyketides Flavonoids Flavans 3682-04-0 - - - - - CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C HQZXCNZZVRAEPO-UHFFFAOYSA-N Eupalinolide K N C20H26O6 362.17294 361.1665771 2.587378963 [M-H]- 9.063 0.545686273 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 108657-10-9 - - - - - CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C)O APOGLVUGPAVNAP-OPNIFLOASA-N Hydrastinine N C11H13NO3 207.08954 266.1035397 0.481504802 [M+CH3COOH-H]- 7.199 0.678699968 2 C18 Organoheterocyclic compounds Tetrahydroisoquinolines - 4884-68-8 - - - - 3638 CN1CCC2=CC3=C(C=C2C1O)OCO3 YOJQZPVUNUQTDF-UHFFFAOYSA-N Cholesteryl sulfate N C27H46O4S 466.31168 447.2945453 1.426671558 [M-H-H2O]- 9.616 0.752113447 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids 2864-50-8 HMDB0000653 C18043 map00140 LMST05020016 65076 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C BHYOQNUELFTYRT-DPAQBDIFSA-N Andrograpanin N C20H30O3 318.2195 299.2014531 0.775876353 [M-H-H2O]- 9.033 0.855316216 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones 82209-74-3 - - - - - CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)CO WKKBRRFSRMDTJB-JYBIWHBTSA-N Ononetin N C15H14O4 258.08921 239.0710702 1.316752773 [M-H-H2O]- 9.459 0.784536938 2 C18 Phenylpropanoids and polyketides Stilbenes - 487-49-0 - - - - 259632 COC1=CC=C(C=C1)CC(=O)C2=C(C=C(C=C2)O)O XHBZOAYMBBUURD-UHFFFAOYSA-N Ethyl ferulate N C12H14O4 222.08921 221.0816564 1.142086281 [M-H]- 0.542 0.534490606 2 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 4046-02-0 - - - - 736681 CCOC(=O)C=CC1=CC(=C(C=C1)O)OC ATJVZXXHKSYELS-FNORWQNLSA-N Deacetylasperulosidic Acid N C16H22O11 390.11622 389.1089951 0.192470703 [M-H]- 5.066 0.546277838 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 14259-55-3 HMDB0250901 - - - 12315348 OCC1OC(OC2OC=C(C3C(O)C=C(CO)C23)C(O)=O)C(O)C(O)C1O ZVXWFPTVHBWJOU-UHFFFAOYSA-N Potassium N C6H8O2 112.05243 171.0656227 6.312295432 [M+CH3COOH-H]- 0.53 0.773063035 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 24634-61-5 HMDB0029581 D05892 - LMFA01030100 643460 CC=CC=CC(=O)O WSWCOQWTEOXDQX-MQQKCMAXSA-N Damascenone N C13H18O 190.13576 249.1494092 1.31886044 [M+CH3COOH-H]- 8.682 0.999993943 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 23696-85-7 HMDB0013804 - - LMPR01070304 5366074 CC=CC(=O)C1=C(C)C=CCC1(C)C POIARNZEYGURDG-FNORWQNLSA-N 2,4-Di-tert-butylphenol N C14H22O 206.16706 265.1809996 0.191846578 [M+CH3COOH-H]- 6.703 0.691725403 2 C18 Benzenoids Benzene and substituted derivatives Phenylpropanes 96-76-4 HMDB0013816 - - - 7311 CC(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C ICKWICRCANNIBI-UHFFFAOYSA-N Hexadecanal N C16H32O 240.24532 299.258834 1.606804133 [M+CH3COOH-H]- 10.001 0.746550833 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty aldehydes 629-80-1 HMDB0001551 C00517 map00500;map00071 LMFA06000088 984 CCCCCCCCCCCCCCCC=O NIOYUNMRJMEDGI-UHFFFAOYSA-N Sulcatone N C8H14O 126.10447 171.1020141 5.20132686 [M+HCOOH-H]- 0.528 0.785945542 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 110-93-0 HMDB0035915 C07287 - - 9862 CC(C)=CCCC(C)=O UHEPJGULSIKKTP-UHFFFAOYSA-N Fosfructose N C6H14O12P2 339.99605 384.9936213 1.849058773 [M+HCOOH-H]- 6.018 0.701753421 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 38099-82-0 HMDB0001058 C00354 - - 84951 C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O XPYBSIWDXQFNMH-UYFOZJQFSA-N Camalexin N C11H8N2S 200.04082 199.0330452 2.373609221 [M-H]- 1.28 0.738428704 2 C18 Organoheterocyclic compounds Indoles and derivatives Indoles 135531-86-1 HMDB0038631 C21721 - - 636970 N1C=C(C2=NC=CS2)C2=CC=CC=C12 IYODIJVWGPRBGQ-UHFFFAOYSA-N TBHQ N C10H14O2 166.09938 225.1130376 1.459484996 [M+CH3COOH-H]- 5.532 0.826450125 2 C18 Benzenoids Benzene and substituted derivatives Phenylpropanes 1948-33-0 HMDB0032062 - - - 16043 CC(C)(C)C1=CC(O)=CC=C1O BGNXCDMCOKJUMV-UHFFFAOYSA-N 6-Methylcoumarin N C10H8O2 160.05243 159.044342 4.92356789 [M-H]- 5.419 0.807578228 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives - 92-48-8 HMDB0032394 - - - 7092 CC1=CC2=C(OC(=O)C=C2)C=C1 FXFYOPQLGGEACP-UHFFFAOYSA-N Withanolide B N C28H38O5 454.27193 453.2648306 0.441628742 [M-H]- 9.642 0.775890023 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 56973-41-2 HMDB0030020 - - - 5282367 CC(C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 ZTEVDTFJUUJBLP-UHFFFAOYSA-N Hendecanoic acid N C11H22O2 186.16198 231.1600299 0.806400313 [M+HCOOH-H]- 6.006 0.515310959 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 112-37-8 HMDB0000947 C17715 - LMFA01010011 8180 CCCCCCCCCCC(O)=O ZDPHROOEEOARMN-UHFFFAOYSA-N Tridecanoic acid N C13H26O2 214.19328 273.207367 0.873079263 [M+CH3COOH-H]- 6.198 0.5090686 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 638-53-9 HMDB0000910 C17076 - LMFA01010013 12530 CCCCCCCCCCCCC(O)=O SZHOJFHSIKHZHA-UHFFFAOYSA-N Oxoadipic acid N C6H8O5 160.03717 159.0289068 6.01846636 [M-H]- 1.45 0.802029001 2 C18 Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives 3184-35-8 HMDB0000225 C00322 map00380;map01120;map01100;map01210;map01230;map00680;map00300;map01130;map00310 LMFA01170121 71 OC(=O)CCCC(=O)C(O)=O FGSBNBBHOZHUBO-UHFFFAOYSA-N 4-Chlorophenylacetic acid N C8H7ClO2 170.01346 229.0282202 5.059818764 [M+CH3COOH-H]- 1.889 0.58264457 2 C18 Benzenoids Benzene and substituted derivatives Halobenzenes 1878-66-6 HMDB0246401 C03077 map00350;map01120;map00351 - 15880 OC(=O)CC1=CC=C(Cl)C=C1 CDPKJZJVTHSESZ-UHFFFAOYSA-N 2'-O-Methyluridine N C10H14N2O6 258.08519 239.0671149 1.065980179 [M-H-H2O]- 7.316 0.71212525 2 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 2140-76-3 HMDB0240328 - - - 102212 CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O SXUXMRMBWZCMEN-ZOQUXTDFSA-N Ursodeoxycholic acid N C24H40O4 392.29266 391.284795 1.440205116 [M-H]- 10.433 0.678182079 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 128-13-2 HMDB0000946 C07880 map00121 LMST04010033 31401 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O RUDATBOHQWOJDD-UZVSRGJWSA-N Quinoline-4-carboxylic acid N C10H7NO2 173.04768 172.0397112 3.864851439 [M-H]- 0.546 0.63408659 2 C18 Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids 486-74-8 HMDB0257047 C06414 - - - OC(=O)C1=CC=NC2=CC=CC=C12 VQMSRUREDGBWKT-UHFFFAOYSA-N Perfluorobutanesulfonic acid N C4HF9O3S 299.95027 298.9431335 0.545255065 [M-H]- 5.938 0.941902897 2 C18 Organohalogen compounds Alkyl halides Alkyl fluorides - HMDB0246220 - - - 67815 OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F JGTNAGYHADQMCM-UHFFFAOYSA-N Indoleacetaldehyde N C10H9NO 159.06841 158.0603201 4.965679427 [M-H]- 5.356 0.601167052 2 C18 Organoheterocyclic compounds Indoles and derivatives Indoles 2591-98-2 HMDB0001190 C00637 map00380;map01100 - 800 O=CCC1=CNC2=C1C=CC=C2 WHOOUMGHGSPMGR-UHFFFAOYSA-N PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) N C41H72NO8P 737.49956 736.4928823 0.843790472 [M-H]- 7.916 0.685014863 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0009094 - - LMGP02010664 52924365 [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCC=C/CC=C/CC=C/CCCCC ZKGZYXURTJFGJK-AVNRDTHESA-N Isonicotinylglycine N C8H8N2O3 180.05349 179.0457072 2.68165323 [M-H]- 1.998 0.529103794 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 2015-20-5 HMDB0041912 C16623 map00983 - 160607 OC(=O)CNC(=O)C1=CC=NC=C1 HKCLSDCBERVTCT-UHFFFAOYSA-N LysoPE(18:3(6Z,9Z,12Z)/0:0) N C23H42NO7P 475.26989 474.2626354 0.095438632 [M-H]- 8.453 0.705737059 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011508 - - LMGP02050017 52925136 [H][C@@](O)(COC(=O)CCCCC=C/CC=C/CC=C/CCCCC)COP(O)(=O)OCCN QULMFYLWLOKODU-CSLWLMPESA-N sn-glycero-3-Phosphoethanolamine N C5H14NO6P 215.05588 214.0481748 1.884007082 [M-H]- 1.309 0.861815701 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0059660 C01233 map00564;map00565 - 5459861 NCCO[P@@](O)(=O)OC[C@@H](O)CO JZNWSCPGTDBMEW-YFKPBYRVSA-N 1,2,3,4-Tetrafluorobenzene N C6H2F4 150.00926 149.0010921 5.785542152 [M-H]- 5.694 0.599707686 2 C18 Benzenoids Benzene and substituted derivatives Halobenzenes - HMDB0244115 - - - 11084 FC1=C(F)C(F)=C(F)C=C1 SOZFIIXUNAKEJP-UHFFFAOYSA-N LysoPG(18:1(9Z)/0:0) N C24H47O9P 510.29577 509.2885783 0.212174492 [M-H]- 10.245 0.773362493 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols - HMDB0240602 - - LMGP04050006 - CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO FQQQKGAFQIIGLQ-SNZQZGEVSA-N 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate N C9H10O7S 262.01473 261.0073714 0.223487966 [M-H]- 1.522 0.619514309 2 C18 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives - HMDB0059967 - - - 124202083 OC(CC(=O)OS(O)(=O)=O)C1=CC(O)=CC=C1 MDWXOTLIYUYWJP-UHFFFAOYSA-N 4-(Trifluoromethyl)benzoic acid N C8H5F3O2 190.02416 189.017169 1.62633393 [M-H]- 5.485 0.582821175 2 C18 Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes 455-24-3 HMDB0246315 - - - 9966 OC(=O)C1=CC=C(C=C1)C(F)(F)F SWKPKONEIZGROQ-UHFFFAOYSA-N N-Linoleoyl Leucine N C24H43NO3 393.32429 392.3170994 0.278115214 [M-H]- 9.842 0.515068991 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0241979 - - - 72996889 CCCCCC=CCC=CCCCCCCCC(=O)NC(CC(C)C)C(O)=O CICRQSYFFGMUEH-UHFFFAOYSA-N Lucidenic acid G N C27H40O7 476.2774 475.2702742 0.365710976 [M-H]- 7.502 0.523940757 2 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids - HMDB0035599 - - - 14109385 CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(CO)C1CC3O PWSMDKBWXADYJS-UHFFFAOYSA-N 7-Propoxy-chromen-2-one N C12H12O3 204.07864 203.0710268 1.534680381 [M-H]- 5.243 0.504826368 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives - - HMDB0247286 - - - 1631814 CCCOC1=CC2=C(C=CC(=O)O2)C=C1 FCCCOTWGEKNZMI-UHFFFAOYSA-N LysoPE(16:1(9Z)/0:0) N C21H42NO7P 451.26989 450.2626718 0.181374782 [M-H]- 8.732 0.595124605 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011504 - - LMGP02050010 52925129 [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCC)COP(O)(=O)OCCN DSOWUEHXZJUNID-WHXUGTBJSA-N Glucose 3-hydroxybutyrate N C10H18O8 266.10017 265.0929077 0.141656963 [M-H]- 4.733 0.638930602 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0252771 - - - - CCC(O)C(=O)OC(C(O)C=O)C(O)C(O)CO HIBYJNNRFVMMRN-UHFFFAOYSA-N (24R)-Ergost-4-ene-3,6-dione N C28H44O2 412.33413 411.3264402 0.945419243 [M-H]- 9.871 0.568262183 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids 85081-02-3 HMDB0038657 - - - 73197873 CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C HYALICAWDSDCPS-UHFFFAOYSA-N N-Palmitoyl Asparagine N C20H38N2O4 370.28316 369.2756102 0.674495556 [M-H]- 9.06 0.579809834 2 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates - HMDB0241921 - - - 121225983 CCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(O)=O FTMCGBHTBKAWHW-UHFFFAOYSA-N 3-Hydroxysebacic acid N C10H18O5 218.11543 217.1078164 1.437726574 [M-H]- 5.246 0.56345681 2 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 446881-43-2 HMDB0000350 - - - 124350389 O[C@H](CCCCCCC(O)=O)CC(O)=O OQYZCCKCJQWHIE-MRVPVSSYSA-N Polyribosylribitolphosphate N C5H13O8P 232.03481 231.0273114 0.855802899 [M-H]- 1.305 0.835036513 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0249913 - - - 2219 OCC(O)C(O)C(O)COP(O)(O)=O VJDOAZKNBQCAGE-UHFFFAOYSA-N Azaleatin 3-glucoside N C22H22O12 478.11113 477.1043373 1.061004702 [M-H]- 5.382 0.529288796 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - HMDB0037360 - - LMPK12112542 74978350 COC1=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1 HJOBXPHWOUTSLV-UHFFFAOYSA-N CPA(18:1(11Z)/0:0) N C21H39O6P 418.24843 417.2411583 0.067646169 [M-H]- 10.901 0.500667255 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0007005 - - - 53477946 CCCCCCC=C/CCCCCCCCCC(=O)OCC1COP(O)(=O)O1 AXUULXHJKNFQON-FPLPWBNLSA-N N-Palmitoyl Alanine N C19H37NO3 327.27734 326.2699323 0.329080819 [M-H]- 9.569 0.544752357 2 C18 - - - - HMDB0241919 - - LMFA08020123 129671155 CCCCCCCCCCCCCCCC(=O)NC(C)C(O)=O NRBFOSKZAWRBJI-UHFFFAOYSA-N LysoPS(18:2(9Z,12Z)/0:0) N C24H44NO9P 521.27537 520.2677645 0.586047491 [M-H]- 9.013 0.606484319 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines 1218913-82-6 HMDB0240604 - - LMGP03050011 52926279 CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O HLISFLFEEBTXRV-FRZHUQNDSA-N D-erythro-L-galacto-Nonulose N C9H18O9 270.09509 269.0878853 0.353011241 [M-H]- 1.309 0.512310219 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0029955 - - - 18618148 OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O USEZWDIVUDJKCA-UHFFFAOYSA-N Didymin N C28H34O14 594.19486 593.1881244 0.94983789 [M-H]- 5.536 0.596625746 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 14259-47-3 HMDB0029482 - - LMPK12140337 85705 COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O RMCRQBAILCLJGU-UHFFFAOYSA-N Bis(2-ethylhexyl) hydrogen phosphate N C16H35O4P 322.2273 321.2199752 0.077028219 [M-H]- 8.79 0.750828548 2 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0249242 - - - 9275 CCCCC(CC)COP(O)(=O)OCC(CC)CCCC SEGLCEQVOFDUPX-UHFFFAOYSA-N LysoPG(16:0/0:0) N C22H45O9P 484.28012 483.2729078 0.181280086 [M-H]- 9.504 0.799602011 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols 116870-26-9 HMDB0240601 - - LMGP04050008 42607483 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO BVJSKAUUFXBDOB-LEWJYISDSA-N PA(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) N C39H67O8P 694.45736 693.4508772 1.176709363 [M-H]- 11.45 0.679886046 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0114955 - - LMGP10010349 52928942 [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CCCCC)(COP(O)(O)=O)OC(=O)CCCCC=C/CC=C/CC=C/CCCCC VKNJXYLLZUGTCV-ZVMKNGRMSA-N Ethyl (S)-3-hydroxybutyrate glucoside N C12H22O8 294.13147 293.1244773 1.044891565 [M-H]- 5.455 0.561193764 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0031693 - - - 76463850 CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O HEBPYQNXDMDRKR-UHFFFAOYSA-N Dipalmitoylphosphatidylglycerol N C38H75O10P 722.50979 721.5032222 1.013449303 [M-H]- 9.878 0.66752235 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols - HMDB0251613 - - - 65144 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC BIABMEZBCHDPBV-UHFFFAOYSA-N Ucriol N C20H32O3 320.23514 319.2275799 0.812144133 [M-H]- 7.966 0.510141579 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters 87376-64-5 HMDB0036705 - - - 54275943 CC12OC1C13CC2CCC1C1(C)CCCC(C)(CO)C1CC3O BDWKHKXSYDEDRO-UHFFFAOYSA-N 9,10-Epoxy-18-hydroxy-octadecanoic acid N C18H34O4 314.24571 313.2386416 0.737079615 [M-H]- 6.59 0.608347597 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0302107 C19620 - - - OCCCCCCCCC1OC1CCCCCCCC(O)=O ITTPZDMHCNGAGQ-UHFFFAOYSA-N Glycerophosphoglycerol N C6H15O8P 246.05046 245.042958 0.821074421 [M-H]- 1.328 0.833924672 2 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters 185615-51-4 HMDB0240316 C03274 - - 54575349 OC[C@H](O)COP(O)(=O)OC[C@H](O)CO LLCSXHMJULHSJN-OLQVQODUSA-N (2r,3r,4s,5r,6s)-2-(Hydroxymethyl)-6-Sulfanyl-Oxane-3,4,5-Triol N C6H12O5S 196.04055 195.0326666 2.975768957 [M-H]- 1.428 0.572539233 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0243582 - - - 175998 OCC1OC(S)C(O)C(O)C1O JUSMHIGDXPKSID-UHFFFAOYSA-N N-Linoleoyl Methionine N C23H41NO3S 411.28072 410.2734909 0.172328032 [M-H]- 9.491 0.502708917 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0241981 - - - 76065023 CCCCCC=CCC=CCCCCCCCC(=O)NC(CCSC)C(O)=O CWHQRHLVBQMEQP-UHFFFAOYSA-N 2-Deoxy-D-glucopyranose 6-phosphate N C6H13O8P 244.03481 243.0273918 0.484442248 [M-H]- 1.306 0.709914987 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0245098 - - - 4628821 OC1CC(O)C(O)C(COP(O)(O)=O)O1 UQJFZAAGZAYVKZ-UHFFFAOYSA-N LysoPI(18:2(9Z,12Z)/0:0) N C27H49O12P 596.29617 595.2889712 0.169738229 [M-H]- 9.231 0.692316074 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols 1425501-10-5 HMDB0240597 - - LMGP06050010 - CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SAHCQBPGXQFTRA-MUTGBQBKSA-N 3-Deoxypentosone N C15H14N2O2 254.10553 253.0984978 1.053993984 [M-H]- 6.049 0.532568053 2 C18 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines - HMDB0245857 - - - 101960756 OCC(O)CC1=NC2=CC3=CC=CC=C3C=C2N=C1 ZXYUYHUKFWNXGY-UHFFFAOYSA-N LysoPE(15:0/0:0) N C20H42NO7P 439.26989 438.2625924 0.005465726 [M-H]- 8.894 0.654744294 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011502 - - LMGP02050031 52925150 [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN FGHPDPYCRTXYNZ-LJQANCHMSA-N 2-Oxo-3-hydroxy-4-phosphobutanoic acid N C4H7O8P 213.98786 212.9801768 1.790561292 [M-H]- 2.579 0.52771946 2 C18 Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives - HMDB0006801 C06054 - - 21145142 O[C@H](COP(O)(O)=O)C(=O)C(O)=O MZJFVXDTNBHTKZ-UWTATZPHSA-N 14alpha-Hydroxyixocarpanolide N C28H40O7 488.2774 487.2710892 2.0258377 [M-H]- 7.275 0.596297038 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 107221-65-8 HMDB0034334 - - - 14605187 CC1CC(OC(=O)C1C)C(C)(O)C1CCC2(O)C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C SPZVPSAUINZULS-UHFFFAOYSA-N Tetrahydrocannabinol N C21H30O2 314.22458 313.217237 0.136955289 [M-H]- 6.916 0.79852494 2 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 8/3/1972 HMDB0014613 C06972 - LMPK13120004 16078 [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 CYQFCXCEBYINGO-IAGOWNOFSA-N Apional N C12H12O5 236.06847 235.0610005 0.718053394 [M-H]- 5.443 0.538379082 2 C18 Organoheterocyclic compounds Benzodioxoles - - HMDB0033096 - - - 9942770 COC1=C2OCOC2=C(OC)C(C=CC=O)=C1 WTHYSOXPCHPBOG-ONEGZZNKSA-N 7a,12a-Dihydroxy-5b-cholestan-3-one N C27H46O3 418.3447 417.3376894 0.6916741 [M-H]- 9.877 0.634276324 2 C18 Lipids and lipid-like molecules Glycerolipids Diradylglycerols - HMDB0006887 - map00120 - - [H][C@]12CCC(C(C)CCCC(C)C)[C@@]1(C)C([H])(O)C[C@@]1([H])C2[C@H](O)CC2CC(=O)CC[C@]12C HHVQPBXBALLUDF-JEUKKHAPSA-N Glycerophosphoserine N C6H14NO8P 259.04571 258.0384203 0.039845972 [M-H]- 1.302 0.599680356 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines - HMDB0252850 - - - 453627 NC(COP(O)(=O)OCC(O)CO)C(O)=O ZWZWYGMENQVNFU-UHFFFAOYSA-N 1-Stearoylglycerophosphoserine N C24H48NO9P 525.30667 524.2994691 0.18861991 [M-H]- 10.408 0.515495709 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines - HMDB0061698 - - - 74819135 CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(N)C(O)=O ZPDQFUYPBVXUKS-UHFFFAOYSA-N 5beta-Cholestane-3alpha,7alpha,24-triol N C27H48O3 420.36035 419.3530118 0.09083445 [M-H]- 9.977 0.570635396 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - HMDB0062418 - - LMST04030022 - [H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C VDKSIHRRZLCAGD-RESWAWEDSA-N octadecenedioate N C18H32O4 312.23006 311.2228427 0.264778625 [M-H]- 8.109 0.578113667 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0304442 - - - 6440435 [H]C(CCCCCCCCCCCCCCC(O)=O)=C([H])C(O)=O YDPSQMGOAILWPE-FYWRMAATSA-N 17beta-hydroxy-5beta-estran-3-one N C18H28O2 276.20893 275.2017 0.253442265 [M-H]- 9.227 0.572299035 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids - HMDB0062677 - - - - [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C RHVBIEJVJWNXBU-XZVKZCCLSA-N LysoPS(16:0/0:0) N C22H44NO9P 497.27537 496.2682314 0.324642334 [M-H]- 9.402 0.648117351 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines 116947-34-3 HMDB0240605 - - LMGP03050002 9547100 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O XIVOBOJQPNEUSC-UXHICEINSA-N D-glycero-L-galacto-Octulose N C8H16O8 240.08452 239.0769786 1.00539677 [M-H]- 1.347 0.576526975 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0029954 - - - 18618152 OCC(O)C1OC(O)(CO)C(O)C(O)C1O HYWDXGGHANXDIV-UHFFFAOYSA-N 1-Octen-3-yl glucoside N C14H26O6 290.17294 289.1659205 0.966519876 [M-H]- 5.333 0.532954511 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 209863-00-3 HMDB0032959 - - - 73817234 CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C MPSRBJBPHXIOFN-UHFFFAOYSA-N Stenocereol N C28H46O2 414.34978 413.3425747 0.228575121 [M-H]- 10.383 0.54596185 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids 84780-12-1 HMDB0034329 - - - 86035860 CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 BHMYRYNHHQYGTN-UHFFFAOYSA-N Phosphodimethylethanolamine N C4H12NO4P 169.0504 168.0421738 5.478863162 [M-H]- 1.312 0.824158335 2 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0060244 C13482 map00564 - 151438 CN(C)CCOP(O)(O)=O BLHVJAAEHMLMOI-UHFFFAOYSA-N Baccatin N C29H46O4 458.33961 457.3328732 1.228773415 [M-H]- 9.668 0.538016541 2 C18 Lipids and lipid-like molecules Prenol lipids Sesterterpenoids - HMDB0248837 - - - 124222279 CC1(C)CCC23OOC4(C=C2)C2(C)CCC5C(C)(C)C(O)C(O)CC5(C)C2CCC4(C)C3C1 FMQSPIDOGLAJKQ-UHFFFAOYSA-N CPA(16:0/0:0) N C19H37O6P 392.23278 391.2255743 0.240356477 [M-H]- 10.464 0.558309098 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0007003 - - - 9801940 CCCCCCCCCCCCCCCC(=O)OCC1COP(O)(=O)O1 WLYRJURLXSFXRK-UHFFFAOYSA-N 5-(10,13-Nonadecadienyl)-1,3-benzenediol N C25H40O2 372.30283 371.2954959 0.091592288 [M-H]- 10.69 0.594523295 2 C18 Benzenoids Phenols Benzenediols 189562-02-5 HMDB0039867 - - - 131752737 CCCCCC=CCC=CCCCCCCCCCC1=CC(O)=CC(O)=C1 QEMSHYYBCNAAQA-AVQMFFATSA-N LysoPE(0:0/14:0) N C19H40NO7P 425.25424 424.247096 0.366847889 [M-H]- 8.439 0.545253392 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011470 - - LMGP02050033 53480919 [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC DDUZNLUWXLYPCP-GOSISDBHSA-N Didesmethyl tocotrienol N C25H36O2 368.27153 367.2637723 1.242797129 [M-H]- 9.842 0.562102226 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - HMDB0251224 - - LMPR02020058 54447752 CC(C)=CCCC(C)=CCCC(C)=CCCC1CCC2=CC(O)=CC=C2O1 WSTGHGHPTQPFAP-UHFFFAOYSA-N (+/-)-Ethyl 3-mercapto-2-methylbutanoate N C7H14O2S 162.07145 161.0640308 0.735752639 [M-H]- 2.317 0.532500666 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - HMDB0303227 - - - - CCOC(=O)C(C)C(C)S YWBKQHMUWNMQOP-UHFFFAOYSA-N Scopolin N C16H18O9 354.09509 353.0879639 0.491156746 [M-H]- 5.315 0.628434186 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides 531-44-2 HMDB0303366 C01527 map00940;map01061;map01110 - 346340 COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O SGTCGCCQZOUMJJ-UHFFFAOYSA-N LysoPG(18:2(9Z,12Z)/0:0) N C24H45O9P 508.28012 507.2726508 0.332838784 [M-H]- 9.026 0.796133378 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols 2093174-30-0 HMDB0240600 - - LMGP04050014 52927437 CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO VEEHTGYBVMTAAF-RFFZIGDUSA-N 3,4-Dimethyl-5-pentyl-2-furannonanoic acid N C20H34O3 322.2508 321.2434631 0.114417519 [M-H]- 8.252 0.531215733 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 57818-40-3 HMDB0061645 - - LMFA01150011 13963865 CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1 GGNZKBPHAMNUOU-UHFFFAOYSA-N (R)-Pantothenic acid 4'-O-b-D-glucoside N C15H27NO10 381.1635 380.1564985 0.783141838 [M-H]- 5.052 0.505569079 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 29493-59-2 HMDB0033965 - - - 14132229 CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O GMURXYJSTRMISD-UHFFFAOYSA-N Becocalcidiol N C23H36O2 344.27153 343.2652172 2.867504891 [M-H]- 9.89 0.529882731 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives - HMDB0248927 - - - 72443215 CCC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)C(=C)C(O)C1 QSLUXQQUPXBIHH-UHFFFAOYSA-N (S)-Laudanosine N C21H27NO4 357.19401 356.1868053 0.266714263 [M-H]- 9.081 0.532170531 2 C18 Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines 2688-77-9 HMDB0030213 - - - 15548 COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1 KGPAYJZAMGEDIQ-UHFFFAOYSA-N 1-Stearoylglycerophosphoglycerol N C24H49O9P 512.31142 511.3042879 0.327758239 [M-H]- 11.605 0.550537939 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols - HMDB0061697 - - - 10029397 CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO HFJVKBVEKQHVTO-UHFFFAOYSA-N 4-Hydroxybenzoyl glucose N C13H16O8 300.08452 299.0776791 1.529931487 [M-H]- 5.25 0.572320925 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0303022 - - - - [H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O XWTGDGASXRARSP-HMUNZLOLSA-N 1,2-Bis(6-methoxy-1h-benzimidazol-2-yl)ethane-1,2-diol N C18H18N4O4 354.13281 353.1253458 0.46380175 [M-H]- 5.184 0.561615066 2 C18 Organoheterocyclic compounds Benzimidazoles - - HMDB0249238 - - - - COC1=CC2=C(C=C1)N=C(N2)C(O)C(O)C1=NC2=C(N1)C=C(OC)C=C2 MZMNCFAGSTVAOQ-UHFFFAOYSA-N LysoPI(18:1(9Z)/0:0) N C27H51O12P 598.31182 597.3049756 0.761452501 [M-H]- 10.109 0.664344542 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols 1114770-15-8 HMDB0061693 - - LMGP06050005 - CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O UGDOFRYHDCDVHD-FRWBGTIISA-N 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol N C27H40O3 412.29774 411.2905342 0.228443961 [M-H]- 9.655 0.630454697 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives - - - - - - - - CAUMZAZCOGASOU-LRCFNPBWSA-N (3R)-methyl-7,8-dimethoxy-6-(hydroxymethyl)dihydroisocoumarin N C13H16O5 252.09978 251.0924562 0.094502244 [M-H]- 6.427 0.515213304 2 C18 - - - - - - - - - [H][C@@]1(C)CC2=CC(CO)=C(OC)C(OC)=C2C(=O)O1 CXNQIMXXPWGUDS-SSDOTTSWSA-N Alternapyrone B N C28H42O5 458.30322 457.2959548 0.075946333 [M-H]- 8.969 0.553061699 2 C18 Organoheterocyclic compounds Heteroaromatic compounds - - - - - - - CCC(C)C=C(C)CCCC(C=C(C)C=C(C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1)C(O)=O NBTZRFXBXREKRF-UHFFFAOYSA-N 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid N C12H22O6 262.14164 261.1345418 0.769637414 [M-H]- 5.701 0.544133582 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - O=C(O)CCCCCCCC(=O)OCC(O)CO BQRISQXLSXCXSC-UHFFFAOYSA-N Dodecylbenzenesulfonic acid N C18H30O3S 326.19157 325.184176 0.288173401 [M-H]- 9.019 0.864366732 2 C18 Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 121-65-3 HMDB0031031 - - - 8485 O=S(=O)(O)C1=CC=C(C=C1)CCCCCCCCCCCC KWXICGTUELOLSQ-UHFFFAOYSA-N 2,4-Diaminobenzenesulfonic acid N C6H8N2O3S 188.02556 187.0177687 2.613202928 [M-H]- 5.817 0.510819876 2 C18 Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 88-63-1 - - - - 66623 O=S(=O)(O)C1=CC=C(N)C=C1N JVMSQRAXNZPDHF-UHFFFAOYSA-N Sulfocholic acid N C24H40O8S 488.24439 487.2370066 0.17073202 [M-H]- 6.633 0.580764538 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - - - LMST05020039 459070 O=C(O)CCC(C)C1CCC2C3C(OS(=O)(=O)O)CC4CC(O)CCC4(C)C3CC(O)C12C RRVLNNMINXAIKC-OELDTZBJSA-N 2-Hydroxyphenanzine-1-Carboxylic acid N C13H8N2O3 240.05349 239.0460093 0.752737209 [M-H]- 5.62 0.643424334 2 C18 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines 4075-25-6 - - - - 77692 O=C(O)C=1C(=O)C=CC2=NC=3C=CC=CC3NC21 GVQIFYBFFGQRGS-UHFFFAOYSA-N Ethyl vanillate N C10H12O4 196.07356 195.0657707 2.495633955 [M-H]- 0.536 0.587041056 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 617-05-0 - - - - 12038 O=C(OCC)C1=CC=C(O)C(OC)=C1 MWAYRGBWOVHDDZ-UHFFFAOYSA-N delta4-Dafachronic acid N C27H42O3 414.3134 413.3061276 0.066612053 [M-H]- 10.128 0.564001232 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - C21076 map00984;map01120;map04212 - 22216313 O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C(=O)O)C)C2(C)CC1 PSXQJZDFWDKBIP-NNWQCNCGSA-N 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate N C17H35O7P 382.21204 381.2048901 0.392626067 [M-H]- 8.713 0.714575363 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - - - - LMGP10050007 - O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCC FAZBDRGXCKPVJU-MRXNPFEDSA-N Phenylacetylaspartic acid N C12H13NO5 251.07937 250.0720944 0.097257752 [M-H]- 5.465 0.688748717 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - O=C(O)CC(N=C(O)CC=1C=CC=CC1)C(=O)O SVFKZPQPMMZHLZ-UHFFFAOYSA-N Hexosyl LPE 16:0 N C27H54NO12P 615.33837 614.3314358 0.594422089 [M-H]- 9.129 0.555314525 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - O=C(OCC(O)COP(=O)(O)OCCNC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC UISOORRILGPHLE-OEYVFKEPSA-N MGMG 18:2 N C27H48O9 516.32984 561.3280886 0.094164759 [M+HCOOH-H]- 9.025 0.557113459 2 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols - - - - - - O=C(OCC(O)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC LBHUIJRTHBBWHP-UHFFFAOYSA-N MGMG 18:3 N C27H46O9 514.31419 559.312504 0.22162405 [M+HCOOH-H]- 8.523 0.57350871 2 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols - - - - - - O=C(OCC(O)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYSA-N Lauryl sulfate N C12H26O4S 266.15518 265.1478666 0.050358768 [M-H]- 7.935 0.838955271 2 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 151-41-7 - - - - 8778 O=S(=O)(O)OCCCCCCCCCCCC MOTZDAYCYVMXPC-UHFFFAOYSA-N FA 18:1+2O N C18H34O4 314.24571 313.238659 0.79248315 [M-H]- 7.239 0.863200753 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - O=C(O)CCCCCCCC=CCC(O)C(O)CCCCC CQSLTKIXAJTQGA-UHFFFAOYSA-N FA 18:2+2O N C18H32O4 312.23006 311.2228166 0.181360036 [M-H]- 7.832 0.535024817 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - - - O=C(O)CCCCCCCC=CCC(O)C(O)CC=CCC RGRKFKRAFZJQMS-UHFFFAOYSA-N FA 18:2+1O N C18H32O3 296.23514 295.2277452 0.319991933 [M-H]- 7.887 0.91316493 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - LMFA02000318 - O=C(O)CCCCCCCC(O)C=CC=CCCCCC NPDSHTNEKLQQIJ-UHFFFAOYSA-N FA 18:3+2O N C18H30O4 310.21441 309.2073922 0.909749273 [M-H]- 6.644 0.741925564 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - O=C(O)CCCCCCCC1OC1C=CC(=O)CCCCC BJIKXWWZEPAKQC-UHFFFAOYSA-N Sulfo jasmonate N C12H18O7S 306.07733 305.0701628 0.433859767 [M-H]- 5.283 0.707813175 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - - - O=C(O)CC1CCC(=O)C1CC=CCCOS(=O)(=O)O MLUJBNROAVANKK-UHFFFAOYSA-N D-Ribulose-5-phosphate N C5H11O8P 230.01916 229.011767 0.404290938 [M-H]- 1.304 0.651673597 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 4151-19-3 - C00199 - - 439184 O=C(CO)C(O)C(O)COP(=O)(O)O FNZLKVNUWIIPSJ-UHNVWZDZSA-N Adenosine 5'-monophosphate N C10H14N5O7P 347.06309 346.0558994 0.315346783 [M-H]- 0.534 0.594157044 2 C18 Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides 61-19-8 HMDB0000045 C00020 map04742;map04068;map04024;map01523;map04022;map04923;map04211;map01070;map04924;map04740;map01100;map00230;map04152;map01065;map04150;map00908;map01110;map04151;map01060;map01130 - 6083 O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O UDMBCSSLTHHNCD-KQYNXXCUSA-N Xanthosine N C10H12N4O6 284.07569 283.0684194 0.103645243 [M-H]- 4.753 0.945129744 2 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - 146-80-5 HMDB0000299 C01762 map00230;map00232;map01065;map01100;map01110 - - OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O UBORTCNDUKBEOP-UUOKFMHZSA-N 4-Pyridoxic acid N C8H9NO4 183.05316 182.0452609 3.2726382 [M-H]- 4.274 0.966069663 2 C18 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives 82-82-6 HMDB0000017 C00847 map00750;map01100;map01120 - - O=C(O)C1=C(O)C(=NC=C1CO)C HXACOUQIXZGNBF-UHFFFAOYSA-N N2,N2-Dimethylguanosine N C12H17N5O5 311.12297 310.1152625 1.309650056 [M-H]- 4.822 0.552722058 2 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - - HMDB0004824 - - - - OC1=NC(=NC2=C1N=CN2C3OC(CO)C(O)C3O)N(C)C RSPURTUNRHNVGF-IOSLPCCCSA-N FAHFA 36:3 N C36H64O4 560.48046 559.4731595 0.000885198 [M-H]- 10.007 0.504268578 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCC=CCCCCC)C=CCCCCCCCC GKFRCWOFCMCBNW-GSCXELOCNA-N Oleyl sarcosine N C21H39NO3 353.29299 352.2856437 0.131017493 [M-H]- 9.813 0.706387356 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 110-25-8 - - - - 6912870 O=C(O)CN(C(=O)CCCCCCCC=CCCCCCCCC)C DIOYAVUHUXAUPX-KHPPLWFESA-N 2,6-Di-tert-butyl-4-nitrophenol N C14H21NO3 251.15214 250.1447191 0.481514304 [M-H]- 7.87 0.772025086 2 C18 Benzenoids Phenols Nitrophenols 728-40-5 - - - - 69765 O=N(=O)C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C FCGKUUOTWLWJHE-UHFFFAOYSA-N 13-HOTrE N C18H30O3 294.21949 293.2124137 0.760218512 [M-H]- 7.536 0.841072115 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - LMFA02000029 10469728 CCC=C/CC(O)C=CC=C/CCCCCCCC(O)=O KLLGGGQNRTVBSU-JDTPQGGVSA-N beta-Hydroxymyristic acid N C14H28O3 244.20385 243.1963991 0.617847057 [M-H]- 8.24 0.504104116 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0061656 - - LMFA01050175 - O=C(O)CC(O)CCCCCCCCCCC ATRNZOYKSNPPBF-UHFFFAOYSA-N P-Toluenesulfonic acid N C7H8O3S 172.01942 171.011373 4.342493743 [M-H]- 5.243 0.528101397 2 C18 Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 104-15-4 HMDB0059933 C06677 map00623;map01100;map01120;map01220 - - O=S(=O)(O)C1=CC=C(C=C1)C JOXIMZWYDAKGHI-UHFFFAOYSA-N Perfluorooctanoic acid N C8HF15O2 413.9737 412.966891 1.186063859 [M-H]- 6.744 0.602404145 2 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 335-67-1 HMDB0256329 - - - 9554 O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F SNGREZUHAYWORS-UHFFFAOYSA-N Perfluorobutyric acid N C4HF7O2 213.98648 212.9789202 1.214271528 [M-H]- 5.61 0.720799601 2 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 375-22-4 HMDB0253102 - - - 9777 O=C(O)C(F)(F)C(F)(F)C(F)(F)F YPJUNDFVDDCYIH-UHFFFAOYSA-N allo-Protolichesterinic acid N C19H32O4 324.23006 323.2225868 0.534194399 [M-H]- 9.489 0.603988091 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - O=C1OC(CCCCCCCCCCCCC)C(C(=O)O)C1=C WZYZDHVPSZCEEP-IRXDYDNUSA-N Perfluorononanoic acid N C9HF17O2 463.97051 462.963969 1.635835549 [M-H]- 7.078 0.667101118 2 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 375-95-1 - - - - 67821 O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F UZUFPBIDKMEQEQ-UHFFFAOYSA-N Tetradecylsulfate N C14H30O4S 294.18648 293.1792056 0.087102025 [M-H]- 9.059 0.786965674 2 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 4754-44-3 - - - - 5248 O=S(=O)(O)OCCCCCCCCCCCCCC URLJMZWTXZTZRR-UHFFFAOYSA-N D-Sorbitol-6-phosphate N C6H15O9P 262.04537 261.0380803 0.039235748 [M-H]- 1.301 0.902056816 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 20479-58-7 - - - - - C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O GACTWZZMVMUKNG-UHFFFAOYSA-N 1-palmitoyl-sn--glycero-3-phospho-D-myo-inositol N C25H49O12P 572.29617 571.2891485 0.486583359 [M-H]- 9.739 0.90216186 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols - HMDB0061695 - - LMGP06050002 - CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O UOXRPRZMAROFPH-IESLQMLBSA-N Lanceolitol B2 N C26H48O12 552.31458 551.3082402 1.738573334 [M-H]- 5.638 0.626646145 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CCCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O OLMGDQBWWACJOE-GYBWIQLGSA-N Kunzeaphlogin F N C24H36O14 548.21051 547.2036376 0.779916162 [M-H]- 5.443 0.544841924 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1=C(C(=C(C(=C1OC2C(C(C(C(O2)CO)O)O)O)C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C(C)C)O QOEIIRVWNIFERU-YWDKDXSASA-N Mucronine B N C28H36N4O4 492.27366 491.266814 0.922234994 [M-H]- 7.125 0.80934104 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C10010 - - - CCC(C)C1C(=O)NC(C(=O)NC=CC2=CC(=C(C=C2)OC)CC(C(=O)N1)NC)CC3=CC=CC=C3 HBLUGHSSFJXCOA-DEYBTNLMSA-N PA(18:3(9Z,12Z,15Z)/0:0) N C21H37O7P 432.22769 431.2202432 0.339577108 [M-H]- 8.759 0.88388524 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0062320 - - LMGP10050035 - CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O DVNZKWQUAXJYGB-LVTNFWOSSA-N Osmanthuside H N C19H28O11 432.16317 431.1560833 0.49363042 [M-H]- 5.253 0.657072754 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O IVRQZYXJBVMHCW-OTCFHACESA-N mannosylglucosylglyceric acid N C15H26O14 430.13226 429.124738 0.516227627 [M-H]- 1.46 0.774290301 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - C(C1C(C(C(C(O1)OC2C(C(C(OC2OC(CO)C(=O)O)CO)O)O)O)O)O)O YYJFQOMCNVLANJ-MQZSKFSESA-N 6-Acetoxy-7-hydroxymyrcene-7-O-beta-D-glucopyranoside-2'-O-acetate N C20H32O9 416.20464 415.1975449 0.492313298 [M-H]- 5.736 0.602942238 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(=O)OC1C(C(C(OC1OC(C)(C)C(CCC(=C)C=C)OC(=O)C)CO)O)O GTTUNXIKMRJZGS-SGYMCOKNSA-N 1-Palmitoyl Lysophosphatidic Acid N C19H39O7P 410.24334 409.2360923 0.127421379 [M-H]- 9.862 0.93764929 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - - C04036 - LMGP10050041 - CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O YNDYKPRNFWPPFU-UHFFFAOYSA-N 6-Deoxylamioside N C18H28O10 404.16825 403.1612286 0.689337052 [M-H]- 5.433 0.669932817 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1=COC(C2C1(CCC2(C)OC(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O MHPCGYUNJSQGDG-SRUZXEAMSA-N Tuberonic acid glucoside N C18H28O9 388.17334 387.1662691 0.590238845 [M-H]- 5.376 0.655796824 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - C08558 - LMFA13010032 - C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)CO)O)O)O JFDNMLUPLXZXGV-RKAGECJXSA-N Syringic acid beta-glucopyranosyl ester N C15H20O10 360.10565 359.0987 0.972021922 [M-H]- 5.108 0.782549231 2 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O CIYLTHWUJCCASO-APACUCGBSA-N porphyrin-5,10,15-triol N C20H14N4O3 358.10659 357.0983635 2.587188622 [M-H]- 5.608 0.587255328 2 C18 Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins - - - - - - C1=CC2=C(C3=CC=C(N3)C(=O)C4=CC=C(N4)C(=O)C5=CC=C(N5)C=C1N2)O GTEWVWXDHPYECF-UHFFFAOYSA-N GroPIns N C9H19O11P 334.0665 333.0593929 0.577282122 [M-H]- 1.291 0.948934753 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols - HMDB0011649 - - - - C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)O BMVUIWJCUQSHLZ-YFZGBAIXSA-N Leonuriside A N C14H20O9 332.11073 331.1036795 0.751106566 [M-H]- 4.98 0.865051039 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0031721 - - - - COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O NOQYJICHFNSIFZ-UHFFFAOYSA-N 1-O-Galloyl-beta-D-glucose N C13H16O10 332.07435 331.0671031 0.159994872 [M-H]- 4.773 0.782619154 2 C18 Phenylpropanoids and polyketides Tannins - - HMDB0301708 C01158 map01061 - - C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O GDVRUDXLQBVIKP-HQHREHCSSA-N 20-hydroxyicosanoic acid N C20H40O3 328.29774 327.2905114 0.217414719 [M-H]- 10.238 0.610423333 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01050075 - C(CCCCCCCCCC(=O)O)CCCCCCCCCO JLDIWYKSFMPIDW-UHFFFAOYSA-N 9,10-Epoxy-13-hydroxy-11-octadecenoate N C18H32O4 312.23006 311.2230511 0.93243181 [M-H]- 6.675 0.630827603 2 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives - - C14834 map00591 LMFA02000278 - CCCCCC(C=CC1C(O1)CCCCCCCC(=O)O)O BWLQUNFALXKBSJ-BUHFOSPRSA-N (+)-Neomethynolide N C17H28O5 312.19367 311.1867234 1.132117368 [M-H]- 6.555 0.5729527 2 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CC(C(=O)C=CC(C(OC(=O)C(C1O)C)C(C)O)C)C BZXWGQHZMYPAJO-DBVQFRNPSA-N Sulfotyrosine N C9H11NO6S 261.03071 260.0235442 0.514031813 [M-H]- 2.801 0.608745817 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0155722 - - - - C1=CC(=CC=C1CC(C(=O)O)N)OS(=O)(=O)O CIQHWLTYGMYQQR-QMMMGPOBSA-N N-Hydroxy-L-tryptophan N C11H12N2O3 220.08479 219.0772041 1.298863347 [M-H]- 4.543 0.544116011 2 C18 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives - HMDB0255152 C19716 - - - C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NO PNBGTYVVHKDDFM-JTQLQIEISA-N 2-palmitoyl-trehalose N C28H52O12 580.34588 579.3385394 0.069914941 [M-H]- 9.096 0.70007148 2 C18 Lipids and lipid-like molecules Saccharolipids Acyltrehaloses - - - - - - CCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O GLYYYZAOVVFGDK-FJUFGMPQSA-N L-olivosyl-erythronolide B N C27H48O10 532.32475 531.3170252 0.798004838 [M-H]- 9.213 0.588316577 2 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)O)C)O)(C)O)C)C)O)C CZYMLHVRCKEDAU-CELNTJITSA-N Kukoamine A N C28H42N4O6 530.31044 529.3022103 1.753176943 [M-H]- 8.905 0.840885432 2 C18 Benzenoids Phenols Benzenediols 75288-96-9 HMDB0030392 C17615 - - - C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O IOLDDENZPBFBHV-UHFFFAOYSA-N Suspensolide E N C23H36O13 520.2156 519.2084055 0.202792625 [M-H]- 5.387 0.599909355 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O ZZSVMUQQFFDKCD-LQTOQOFHSA-N (+)-N(6)-Hydroxyaphelandrine N C28H36N4O5 508.26857 507.2614424 0.339150105 [M-H]- 6.501 0.568738971 2 C18 Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids - - - - - - - C1CCN(CCCNC2CC(=O)NCCCN(C1)C(=O)C3C(OC4=C3C=C2C=C4)C5=CC=C(C=C5)O)O ABSBPZXCQDEGAU-MSLLRLGPSA-N 16:0 LYSO-PE N C21H44NO7P 453.28554 452.2783918 0.334982565 [M-H]- 9.333 0.860119953 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - - - - LMGP02050002 - CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O YVYMBNSKXOXSKW-HXUWFJFHSA-N Ebracteatoside D N C19H34O11 438.21011 437.203084 0.625220502 [M-H]- 5.755 0.540522969 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O KTXHXKVYQSVMQS-XXVXCGOISA-N Magnostellin B N C22H26O8 418.16277 417.1548745 1.424033572 [M-H]- 5.492 0.772537442 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - COC1=C(C=C(C=C1)C2C(C(CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC NOFBZKYDNAOAQJ-WHSLLNHNSA-N 2-Phenylethyl beta-primeveroside N C19H28O10 416.16825 415.1613853 1.045926207 [M-H]- 5.461 0.605916836 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0041274 - - - - C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O ZRGXCWYRIBRSQA-BMVMOQKNSA-N Glochidionionoside A N C19H30O9 402.18899 401.1821404 1.119899391 [M-H]- 5.585 0.788736497 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(C=CC1(C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)O)O UBPXJBQKHFQSGI-CDPGZDAZSA-N Cinncassiol E N C20H30O8 398.19407 397.1869706 0.503704221 [M-H]- 5.509 0.740030656 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - HMDB0036857 C17659 - - - CC1CCC2(C1(C3(C4(C5(C(O3)(C6C2(C4(CC6(O5)C(C)C)O)C)O)C)O)O)O)O KFWCNRCQYZWAFT-DEOAXKMISA-N (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside N C18H30O9 390.18899 389.1821057 1.065270307 [M-H]- 5.362 0.521000964 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - LMFA02020206 - CC(CCCC1C(CCC1=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O QPYZJXJBZOQDGA-XGNCEZCHSA-N Viguilenin N C20H30O7 382.19916 381.1921947 0.875727526 [M-H]- 5.55 0.565745602 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CCC(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)C)O)O)C CSYYHGVTSAUQEW-UHFFFAOYSA-N Rosiridoside C N C18H30O8 374.19407 373.1870149 0.654556979 [M-H]- 5.909 0.661013715 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(=CCC(C(=CCOC1C(C(C(C(O1)COC(=O)C)O)O)O)C)O)C LJCGTVANQJWUDP-ZJTDOJAJSA-N Grevilloside E N C16H22O9 358.12639 357.1195868 1.387225267 [M-H]- 5.224 0.611660231 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCCC(=O)O AWTMJUGACAKRMY-YMILTQATSA-N Gallicynoic acid F N C18H32O6 344.21989 343.2127462 0.453678142 [M-H]- 5.858 0.711905194 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01050573 - CCCCC(C#CC(C(C(CCCCCCCC(=O)O)O)O)O)O DTCUTCQYZMBUDK-UHFFFAOYSA-N Dimethisterone N C23H32O2 340.24023 339.2327652 0.484333087 [M-H]- 9.297 0.828532215 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 79-64-1 HMDB0251378 C07628 - - - CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O LVHOURKCKUYIGK-RGUJTQARSA-N 9,12,13-Todea N C18H34O5 330.24063 329.2335628 0.704879711 [M-H]- 6.381 0.767859963 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0038555 - - - - CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O MDIUMSLCYIJBQC-UHFFFAOYSA-N Muricarpone B N C19H22O5 330.14673 329.1395923 0.491646869 [M-H]- 5.424 0.86081152 2 C18 Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids - - - - - - C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O UHRUXUCWHIGENP-UHFFFAOYSA-N 1-O-Vanilloyl-beta-D-glucose N C14H18O9 330.09509 329.088144 1.072535726 [M-H]- 5.024 0.677554024 2 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - C20470 - - - COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)O YROOZUQRTLHXIO-DIACKHNESA-N Corchorifatty acid F N C18H32O5 328.22498 327.2179047 0.684493597 [M-H]- 6.262 0.692723134 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - HMDB0035919 - - - - CCC=CCC(C(C=CC(CCCCCCCC(=O)O)O)O)O MKYUCBXUUSZMQB-MKZMYESJSA-N Casuarinondiol N C19H20O5 328.13108 327.1240449 0.807246013 [M-H]- 5.682 0.714041627 2 C18 Phenylpropanoids and polyketides Diarylheptanoids Cyclic diarylheptanoids - - - - - - C1CC(=O)C(CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC1O)O)O QYTZDHMMNGJCNX-YTJLLHSVSA-N 12alpha-Methylpregna-4,9(11)-diene-3,20-dione N C22H30O2 326.22458 325.2173014 0.065491049 [M-H]- 8.486 0.59744111 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids - - C15190 - - - CC1C=C2C(CCC3=CC(=O)CCC32C)C4C1(C(CC4)C(=O)C)C JPIUWRVPCMVEFM-JCLYDMDCSA-N 4-(beta-D-glucosyloxy)-3-hydroxy-benzoic acid N C13H16O9 316.07943 315.072508 1.196030672 [M-H]- 5.012 0.777977521 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC(=C(C=C1C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O HFFREILXLCWCQH-BZNQNGANSA-N 12-sulfooxy-9,10-dihydrojasmonic acid N C12H20O7S 308.09298 307.0859368 0.833564611 [M-H]- 5.341 0.533718184 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - - 121232650 C1CC(=O)C(C1CC(=O)O)CCCCCOS(=O)(=O)O CJUJDLFIAYZPPV-NXEZZACHSA-N Soraphen O N C18H28O4 308.19876 307.1916522 0.623697282 [M-H]- 6.392 0.741098781 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - C15818 - - - CCC(=O)CC(C(CCCCC(C1=CC=CC=C1)O)OC)O OJOVKWRNDCVECM-SQNIBIBYSA-N Viridamine N C16H22N4O2 302.17428 301.1660404 3.109599692 [M-H]- 8.21 0.564979744 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)C1C(=O)NC(=CC2=CN=C(N2)CC=C(C)C)C(=O)N1 CQRQHABGNBHMFC-VDBIKXPHSA-N 3-O-(alpha-L-rhamnopyranosyl)-D-ribitol N C11H22O9 298.12639 297.1191308 0.136723904 [M-H]- 1.795 0.550450027 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)OC(C(CO)O)C(CO)O)O)O)O RZSIIUVVXLZKJB-ACAPXUDSSA-N (plusmn)12(13)-EpOME N C18H32O3 296.23514 295.2279134 0.247837954 [M-H]- 7.218 0.606092959 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA02000038 - CCCCCC1C(O1)CC=CCCCCCCCC(=O)O CCPPLLJZDQAOHD-FLIBITNWSA-N 10,16-Dihydroxy-hexadecanoate N C16H32O4 288.23006 287.2229787 0.758626134 [M-H]- 6.442 0.613101201 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - C(CCCCC(=O)O)CCCC(CCCCCCO)O VJZBXAQGWLMYMS-HNNXBMFYSA-N Carolenalol N C15H22O5 282.14673 281.1396619 0.821750789 [M-H]- 5.486 0.785692085 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CC1C2CC3C(=C(C(C2OC1=O)O)C)CC(C3(C)O)O DSOLHSWKROBKSB-HPUSRABXSA-N 5-epi-Valiolol 7-phosphate N C7H15O9P 274.04537 273.0381613 0.333079008 [M-H]- 1.298 0.717886836 2 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - C21204 map00525;map01130 - - C1C(C(C(C(C1(COP(=O)(O)O)O)O)O)O)O VVXZEMGBRCJLRO-IBISWUOJSA-N formycin b N C10H12N4O5 268.08077 267.0734208 0.1836581 [M-H]- 4.766 0.503226378 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0252449 - - - - C1=NC2=C(NN=C2C(=O)N1)C3C(C(C(O3)CO)O)O MTCJZZBQNCXKAP-KSYZLYKTSA-N 2-O-(alpha-D-Mannosyl)-D-glycerate N C9H16O9 268.07943 267.0720537 0.284755746 [M-H]- 1.42 0.878092881 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - C11544 map00051;map02060 - - C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O DDXCFDOPXBPUJC-SAYMMRJXSA-N Striatisporin A N C13H18O5 254.11543 253.1082543 0.488955023 [M-H]- 5.595 0.713362377 2 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - CC(C(C(=CC=CC(=CC(=O)O)C)C)O)C(=O)O GQDNQARAYQKEDE-ITMZQLLZSA-N 3-beta-D-Galactosyl-sn-glycerol N C9H18O8 254.10017 253.092685 0.727985337 [M-H]- 9.03 0.600076968 2 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols - HMDB0304157 C05401 map00052;map00561 - - C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O NHJUPBDCSOGIKX-NTXXKDEISA-N Kobusone N C14H22O2 222.16198 221.1545162 0.737397443 [M-H]- 6.67 0.647636611 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0036790 C16983 - - - CC1(CC2C1CCC3(C(O3)CCC2=O)C)C UETZJEZFLKASPR-UZWIWUQPSA-N trans-Acetate-1-methyl-2-(1-methylethenyl)-cyclobutaneethanol N C12H20O2 196.14633 195.1385683 2.353677848 [M-H]- 5.831 0.590376453 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives - - - - - - CC(=C)C1CCC1(C)CCOC(=O)C HOTBFDJPUVYSFO-RYUDHWBXSA-N Alangilignoside C N C28H38O13 582.23124 581.22465 1.219458013 [M-H]- 5.414 0.708048252 2 C18 Lignans, neolignans and related compounds Lignan glycosides - - - - - - - COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC HIFLTWHGASFARX-CIBVIZDISA-N Glycerophospho-N-Oleoyl Ethanolamine N C23H46NO7P 479.30119 478.2940237 0.278910887 [M-H]- 9.874 0.906130186 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 201738-24-1 - - - - - CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O VBNXVCGZJCGEKO-KTKRTIGZSA-N Mudanoside B N C18H24O14 464.11661 463.109881 1.230383373 [M-H]- 4.903 0.523471237 2 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O)(CO)O XCJSGXFVYBFHAN-MMMFZHIVSA-N Mitoxantrone N C22H28N4O6 444.20089 443.1925912 2.248536546 [M-H]- 5.241 0.831364487 2 C18 Benzenoids Anthracenes Anthraquinones 65271-80-9 HMDB0015335 C11195 - - - C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO KKZJGLLVHKMTCM-UHFFFAOYSA-N Ascleposide B N C19H30O10 418.1839 417.1772031 1.442132693 [M-H]- 5.349 0.64579655 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC(C=CC1(C2(CC(CC1(OC2=O)C)OC3C(C(C(C(O3)CO)O)O)O)C)O)O IYZKVNWVTDUROQ-MLAGGGSOSA-N 3-Methyl-2-butenyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside N C16H28O10 380.16825 379.1613208 0.97542062 [M-H]- 5.166 0.612876441 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0041360 - - - - CC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C NYSQQJIJJJAWCE-UHFFFAOYSA-N Docosanedioate N C22H42O4 370.30831 369.3004189 1.59621998 [M-H]- 10.224 0.5518629 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0304342 C19625 map00073 LMFA01170037 - C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O DGXRZJSPDXZJFG-UHFFFAOYSA-N Kopsinoline N C21H26N2O3 354.19434 353.1863378 1.982437207 [M-H]- 7.888 0.59079472 2 C18 Alkaloids and derivatives Aspidofractine alkaloids - - - - - - - COC(=O)C1CC23CCC[N+]4(C2C5(C1(CC3)NC6=CC=CC=C65)CC4)[O-] KWXHCCIXBUPHTG-ICLMVOIRSA-N Sachaloside VII N C16H30O8 350.19407 349.1877464 2.788053296 [M-H]- 5.25 0.567304143 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O WYKQKFALGCLZSL-MADFFZSISA-N 9(S)-HpOTrE N C18H30O4 310.21441 309.2073215 0.681688659 [M-H]- 7.473 0.588404981 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 111004-08-1 - C16321 map00592;map01110 LMFA02000018 - CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO RWKJTIHNYSIIHW-MEBVTJQTSA-N Abealpha1-3Manalpha N C12H22O9 310.12639 309.1195476 1.475675182 [M-H]- 5.012 0.85693069 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(CC(C(O1)OC2C(C(OC(C2O)O)CO)O)O)O QVRWXXYMZHICKL-LRYUFDBCSA-N Isotachioside N C13H18O8 302.10017 301.0928517 0.060593948 [M-H]- 4.746 0.82323235 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O LWEHRPZXRYZMDC-UJPOAAIJSA-N Pseudolaroside A N C13H16O8 300.08452 299.077439 0.729719947 [M-H]- 4.835 0.610009019 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O XSSDYIMYZONMBL-VDWIVTDKSA-N Sterculic acid N C19H34O2 294.25588 293.2488571 0.941542337 [M-H]- 10.442 0.596210237 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0258495 C08366 map01060 LMFA01140018 - CCCCCCCCC1=C(C1)CCCCCCCC(=O)O PQRKPYLNZGDCFH-UHFFFAOYSA-N Hymenoside M N C11H20O8 280.11582 279.1086927 0.616536724 [M-H]- 5.094 0.902573585 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - C=C(COC1C(C(C(C(O1)CO)O)O)O)C(CO)O OREXBHOVZRVWRA-MSSAAIDJSA-N (+)-Neothramycin B N C13H14N2O4 262.09536 261.0882553 0.745266185 [M-H]- 5.362 0.522793474 2 C18 Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines - - - - - - COC1=C(C=C2C(=C1)C(=O)N3C(CCC3O)C=N2)O FXMOIYLVKOALHC-JVXZTZIISA-N Tichocarpol A N C9H10O7S 262.01473 261.00765 0.839536476 [M-H]- 4.973 0.839317653 2 C18 Phenylpropanoids and polyketides Phenylpropanoic acids - - - - - - - C1=CC(=CC=C1CC(C(=O)O)OS(=O)(=O)O)O WXGOORTYNRYLMK-MRVPVSSYSA-N N-Lauroylglycine N C14H27NO3 257.19909 256.1918732 0.323635962 [M-H]- 7.634 0.802636892 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013272 - - LMFA08020261 - CCCCCCCCCCCC(=O)NCC(=O)O JWGGSJFIGIGFSQ-UHFFFAOYSA-N 5-(2'-Formylethyl)-4,6-dihydroxypicolinate N C9H9NO5 211.04807 210.0404192 1.662407863 [M-H]- 5.197 0.678360388 2 C18 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives - HMDB0031727 C05654 map00380 - - C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O KJVDAGWOPCLJNY-UHFFFAOYSA-N 1,6,8-trihydroxy-1H,3H-cyclohepta[c]furan-5-one N C9H8O5 196.03717 195.0294862 1.957645241 [M-H]- 5.439 0.619553294 2 C18 Hydrocarbon derivatives Tropones Tropolones - - - - - - C1C2=C(C(O1)O)C(=CC(=O)C(=C2)O)O LBFFXLQYQXSCFV-UHFFFAOYSA-N L-Cladinose N C8H16O4 176.10486 175.0968922 3.791878651 [M-H]- 5.801 0.527858452 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - C11917 - - - CC(C(C(C)(CC=O)OC)O)O AJSDVNKVGFVAQU-BIIVOSGPSA-N Cleroindicin B N C8H14O3 158.09429 157.0861619 5.237741388 [M-H]- 0.528 0.820892762 2 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - - - - - C1CC(CCC1=O)(CCO)O QLSFMYCHPVOSCD-UHFFFAOYSA-N 1-Methoxy-3-myodesertene N C11H18O2 182.13068 181.1226318 4.108109452 [M-H]- 7.925 0.52908625 2 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - CC1CCC2C1C(OC=C2C)OC IGZUHQCEDUZXSS-QCNRFFRDSA-N Crocusatin B N C10H16O3 184.10995 183.1020641 3.182088937 [M-H]- 0.525 0.597562156 2 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - - - - - CC1=C(CC(CC1(C)C)O)C(=O)O HMGSPQHNDSWPPQ-ZETCQYMHSA-N 2'-hydroxypyridoxol N C8H11NO4 185.06881 184.0609494 3.028903017 [M-H]- 5.081 0.889214633 2 C18 Organoheterocyclic compounds Pyridines and derivatives Hydroxypyridines - - - - - - C1=C(C(=C(C(=N1)CO)O)CO)CO FLVIETJQVDUKMQ-UHFFFAOYSA-N 2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid N C11H18O4 214.12051 213.1128832 1.526019128 [M-H]- 6.139 0.539407195 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives - - - - - - CC1CCCC(C1)(CC(=O)O)CC(=O)O HJPDHTDUPWGUHP-UHFFFAOYSA-N Foetisulfide A N C8H16OS3 224.03633 223.0280338 4.446433889 [M-H]- 11.391 0.87498232 2 C18 Organosulfur compounds Sulfoxides - - - - - - - CCC(C)SSCC=CS(=O)C MRLXFQWCSNFUCF-FNORWQNLSA-N Eucomic acid N C11H12O6 240.06339 239.0558897 0.834437358 [M-H]- 5.317 0.685584047 2 C18 Phenylpropanoids and polyketides Phenylpropanoic acids - - - - - - - C1=CC(=CC=C1CC(CC(=O)O)(C(=O)O)O)O XLGKDRSWPCQYAB-LLVKDONJSA-N 4,7,7,11-Tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene-3,6-diol N C15H26O3 254.1882 253.1809044 0.017233447 [M-H]- 6.923 0.537369252 2 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - - - - - CC1=CC(C(CCCC2(C(O2)CC1O)C)(C)C)O ZZSZSTCCYMOZHB-UHFFFAOYSA-N Pantetheine N C11H22N2O4S 278.13003 277.1227714 0.148796252 [M-H]- 5.342 0.799653732 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0003426 C00831 map00770;map00332;map01130 - - CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O ZNXZGRMVNNHPCA-VIFPVBQESA-N Tyr Leu N C15H22N2O4 294.15796 293.1509278 0.910523302 [M-H]- 5.296 0.725420364 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N AUEJLPRZGVVDNU-UHFFFAOYSA-N 13(S)-HODE N C18H32O3 296.23514 295.227666 0.587349907 [M-H]- 9.131 0.57387197 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 29623-28-7 - C14762 map03320;map00591 LMFA02000228 - CCCCCC(C=CC=CCCCCCCCC(=O)O)O HNICUWMFWZBIFP-IRQZEAMPSA-N Moracin O N C19H18O5 326.11543 325.108332 0.619271679 [M-H]- 5.794 0.64939514 2 C18 Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids - - HMDB0040313 - - - - CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O HMTMYIWMPJSCAZ-UHFFFAOYSA-N 9,10,18-Trihydroxyoctadecanoic acid N C18H36O5 332.25628 331.2492562 0.83122735 [M-H]- 6.306 0.566263122 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA02000147 - C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O OISFHODBOQNZAG-UHFFFAOYSA-N Blepharizol A N C20H36O4 340.26136 339.253936 0.364397418 [M-H]- 8.299 0.607129194 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC1(CCCC2(C1CC(C(=C)C2CCC(C)(C(CO)O)O)O)C)C RINAQRNARSMPFF-STBDEUKGSA-N Griseolutein B N C17H16N2O6 344.10084 343.093707 0.48524711 [M-H]- 5.515 0.5252394 2 C18 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines - - - - - - COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)COC(CO)O ZJHVCMQHJHPGMZ-UHFFFAOYSA-N 13,14-dihydro-PGF2alpha N C20H36O5 356.25628 355.2492143 0.657542856 [M-H]- 6.43 0.523804222 2 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - HMDB0244518 - - LMFA03010079 - CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O LLQBSJQTCKVWTD-NFUXFLSFSA-N 5-Deoxylamiol N C16H26O9 362.15769 361.1512111 2.267135059 [M-H]- 5.409 0.509324063 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1=COC(C2C1C(CC2(C)O)O)OC3C(C(C(C(O3)CO)O)O)O PEOHBNHNHNTZQG-YTJLIUTRSA-N 19-Furan-2-yl-nonadeca-5,7-diynoic acid methyl ester N C24H34O3 370.2508 369.2435379 0.102397767 [M-H]- 8.484 0.506953392 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - - - - - - COC(=O)CCCC#CC#CCCCCCCCCCCCC1=CC=CO1 HNDNGAKJXKATIX-UHFFFAOYSA-N Grevilloside C N C17H24O9 372.14204 371.1347739 0.091155458 [M-H]- 5.185 0.634203565 2 C18 Lipids and lipid-like molecules Saccharolipids - - - - - - - C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCCCC(=O)O NCSUQIYBUUIVID-USACIQFYSA-N 5-Deoxyeustomoside N C16H22O10 374.1213 373.1144809 1.285310986 [M-H]- 5.099 0.660078353 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1COC(=O)C2=COC(C(C21)C3CO3)OC4C(C(C(C(O4)CO)O)O)O OTGGZHYFDGWERE-KUDUJENGSA-N epoxytwinol A N C20H20O8 388.11582 387.1093943 2.2527369 [M-H]- 5.566 0.625451335 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC1C2C3C(OC(C(O1)C4=C2C(=O)C5C(C4O)O5)C6=C3C(=O)C7C(C6O)O7)C ISNQEMOAOOBDGE-ZMUZJQFCSA-N Lys-Asp-Tyr N C19H28N4O7 424.1958 423.1879402 1.319728555 [M-H]- 5.591 0.568359763 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0304806 - - - - C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N)O NTBFKPBULZGXQL-KKUMJFAQSA-N N1,N8-Bis(4-coumaroyl)spermidine N C25H31N3O4 437.23146 436.2245994 1.004858479 [M-H]- 5.366 0.559950612 2 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - C21169 - - - C1=CC(=CC=C1C=CC(=O)NCCCCNCCCNC(=O)C=CC2=CC=C(C=C2)O)O QYBCBMVQSCJMSA-VOMDNODZSA-N Wilforic acid B N C29H44O4 456.32396 455.316725 0.142511031 [M-H]- 9.899 0.62806046 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC1=C2CCC3C(C2CC(C1=O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C IBFPFYPZOPHYKC-RVSDKLHUSA-N Comnostin D N C29H44O5 472.31887 471.3116124 0.08980259 [M-H]- 9.837 0.73731817 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC1CCC2(C3CCC(C3(CCC2C1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C(OC)OC)C NGZCNRIYOUJSLA-SKPIEEQRSA-N Antcin K N C29H44O6 488.31379 487.3068681 0.774232122 [M-H]- 7.439 0.504163492 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - HMDB0249891 - - - 53321283 CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C RWTLLOHEXIZDCG-DOZCWRSDSA-N Multifidoside C N C26H44O11 532.28836 531.2813628 0.568796084 [M-H]- 5.782 0.607465395 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(C)C1CC2C(=C)CCC(C2(CC1OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C)O SRVFVAOWBRZFDZ-BUZNDAHNSA-N Glidobactin D N C27H44N4O7 536.321 535.3130142 1.278735409 [M-H]- 5.701 0.718718391 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCC(CCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O)O CWHSSBGVAAMVCC-HJQNFIAGSA-N Alangilignoside D N C27H36O12 552.22068 551.2141308 1.359562326 [M-H]- 5.443 0.632260933 2 C18 Lignans, neolignans and related compounds Lignan glycosides - - - - - - - COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O YGRWFPJAWHTYSP-AQXWZKBNSA-N Antibiotic BU 2867TA N C27H44N4O6 520.32609 519.3178791 1.750551611 [M-H]- 5.967 0.793743093 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O TYGJUQYJMIOZLZ-VTYVZKAMSA-N Tetracentronside B N C26H32O11 520.19447 519.187824 1.257234916 [M-H]- 5.456 0.620099329 2 C18 Lignans, neolignans and related compounds Lignan glycosides - - - - - - - C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)COC5C(C(C(C(O5)CO)O)O)O RYQGXMHEFILHCV-DNABOVRESA-N Bungeiside D N C19H26O12 446.14243 445.1355418 0.92297239 [M-H]- 5.257 0.607318963 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC(=O)C1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O YKOIOWJTRVFMHP-BMVMOQKNSA-N 16,17,18,20-Tetrahydroxy-10,11,14,15-tetrahydronerylgeraniol N C20H38O5 358.27193 357.2649974 1.025424004 [M-H]- 6.398 0.512833169 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(=CCCC(=CCO)CO)CCCC(CCCC(CO)CO)CO HAJHXJNFUIBKOA-MLCXVETBSA-N GlcAbeta1-6Galbeta N C12H20O12 356.09548 355.0881591 0.058772352 [M-H]- 1.324 0.777708068 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0302610 - - - - C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O YOOPHLDCWPOWDX-QCICJENWSA-N Tetradecanedioic acid N C14H26O4 258.18311 257.1759087 0.382213995 [M-H]- 7.028 0.559063184 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 821-38-5 HMDB0000872 - - LMFA01170018 - C(CCCCCCC(=O)O)CCCCCC(=O)O HQHCYKULIHKCEB-UHFFFAOYSA-N Ketodeoxyoctonic acid N C8H14O8 238.06887 237.0613033 1.12021975 [M-H]- 1.35 0.791104997 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0304125 C21063 - - - C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O NNLZBVFSCVTSLA-XMABDTGBSA-N N-Succinyl-L-glutamate 5-semialdehyde N C9H13NO6 231.07429 230.066908 0.354782265 [M-H]- 2.909 0.606861726 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0001180 C05932 map00330;map01100 - - C(CC(C(=O)O)NC(=O)CCC(=O)O)C=O XTOKIEIBKARFSZ-LURJTMIESA-N 4-Hydroxyphthalate N C8H6O5 182.02152 181.01372 2.747072313 [M-H]- 0.538 0.735024245 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - C06680 map01120;map00624 - - C1=CC(=C(C=C1O)C(=O)O)C(=O)O MWRVRCAFWBBXTL-UHFFFAOYSA-N Isoochracinic acid N C10H8O5 208.03717 207.0294929 1.812663857 [M-H]- 0.559 0.589032527 2 C18 Organoheterocyclic compounds Benzofurans Benzofuranones - - - - - - C1=CC2=C(C(=C1)O)C(=O)OC2CC(=O)O JUVHLXCMFDJFQF-UHFFFAOYSA-N N-Undecanoylglycine N C13H25NO3 243.18344 242.1761003 0.16308849 [M-H]- 6.326 0.867557816 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013286 - - - - CCCCCCCCCCC(=O)NCC(=O)O HEUQYIQQCNOXOG-UHFFFAOYSA-N 11-deoxy PGF2alpha N C20H34O4 338.24571 337.2386751 0.783626657 [M-H]- 9.874 0.535656772 2 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids 37786-06-4 - - - - - CCCCCC(C=CC1CCC(C1CC=CCCCC(=O)O)O)O YRFLKMLJQWGIIZ-OKYOBFRVSA-N Macrosphelide J N C17H24O9 372.14204 371.1348037 0.17105564 [M-H]- 5.664 0.646672283 2 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CC(=O)OC(C(=O)CC(C(=O)OC(C(C=CC(=O)O1)O)C)OC)C YDSGABQYSNZCFX-UPLIFLGUSA-N 1,2-Bis-O-sinapoyl-beta-D-glucoside N C28H32O14 592.17921 591.1726545 1.257199977 [M-H]- 5.615 0.785605364 2 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - C04275 - - - COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)CO)O)O KQDOTXAUJBODDM-STUNQXDBSA-N 3beta,5alpha,6beta-Cholestanetriol N C27H48O3 420.36035 419.3531674 0.279231976 [M-H]- 10.379 0.655964144 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids - HMDB0003990 C05425 - LMST01010052 - CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C YMMFNKXZULYSOQ-RUXQDQFYSA-N 7,11,15-Trimethyl-3-methylene-1,2-hexadecanediol diacetate N C24H44O4 396.32396 395.3164576 0.510627283 [M-H]- 9.578 0.530826432 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(C)CCCC(C)CCCC(C)CCCC(=C)C(COC(=O)C)OC(=O)C FKUXBFQXDAAQNC-YOSAUDMPSA-N (3R)-3,20-dihydroxyicosanoic acid N C20H40O4 344.29266 343.2852761 0.243790071 [M-H]- 9.852 0.682955752 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - 86289871 C(CCCCCCCCC(CC(=O)O)O)CCCCCCCCO HWPIBZBKWABMAW-LJQANCHMSA-N Paracetamol sulfate N C8H9NO5S 231.02014 230.0127497 0.391024298 [M-H]- 5.044 0.742198084 2 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates - HMDB0059911 - - - - CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O IGTYILLPRJOVFY-UHFFFAOYSA-N 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde N C9H11NO6 229.05864 228.0512001 0.610727236 [M-H]- 5.084 0.611251689 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C04796 map00350 - - C(C(C(=O)O)N)C(=CC(=O)C(=O)O)C=CO PIYTUGMLAKPQKI-LURJTMIESA-N Homoisocitrate N C7H10O7 206.04265 205.0348995 2.18661695 [M-H]- 1.966 0.745964176 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - C05662 map00300;map01100;map01120;map01130;map01210;map01230 - - C(CC(=O)O)C(C(C(=O)O)O)C(=O)O OEJZZCGRGVFWHK-WVZVXSGGSA-N cis-2-Carboxycyclohexyl-acetic acid N C9H14O4 186.08921 185.0812993 3.281624206 [M-H]- 0.538 0.610516468 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives - - C14112 map00626;map01120 - - C1CCC(C(C1)CC(=O)O)C(=O)O GCGCKIUIBPEAQE-BQBZGAKWSA-N 3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-oic acid N C29H46O5 474.33453 473.3275078 0.585755709 [M-H]- 9.852 0.758104754 2 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids - - - - - 56601460 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)O)O)C)C)C2C1)C)C(=O)O)C NOYVDDIWMWHGKL-FENDIVEOSA-N Bacilysocin N C21H43O9P 470.26447 469.2571026 0.143250004 [M-H]- 9.197 0.668537373 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols - - - - - - CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O DIGHTWUQPWHBPG-UHFFFAOYSA-N Trp Glu Ile N C22H30N4O6 446.21654 445.2084567 1.755369944 [M-H]- 5.415 0.680658303 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N WCTYCXZYBNKEIV-SXNHZJKMSA-N Effuside II N C23H28O8 432.17842 431.171217 0.224511074 [M-H]- 6.411 0.536322099 2 C18 Benzenoids Phenanthrenes and derivatives Hydrophenanthrenes - - - - - - CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)COC4C(C(C(C(O4)CO)O)O)O)O KRGULNBXGBTCIR-DODNOZFWSA-N Icariside H1 N C18H26O9 386.15769 385.1507564 0.94883426 [M-H]- 5.533 0.583112846 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - COC1=CC(=CC(=C1OC)OC)C=CCOC2C(C(C(C(O2)CO)O)O)O SGVIOKXMBPTKTD-BJKOHBGFSA-N 2,3-Dkpgf1alpha N C18H30O6 342.20424 341.1970577 0.343866797 [M-H]- 5.924 0.509349512 2 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - HMDB0062618 - - LMFA03010089 - CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O DNKGWNLXBRCUCF-NLOSNHEGSA-N 9,10-Dihydroxystearic acid N C18H36O4 316.26136 315.2541299 0.220907992 [M-H]- 7.671 0.748314187 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 120-87-6 HMDB0302281 C08314 - LMFA02000142 - CCCCCCCCC(C(CCCCCCCC(=O)O)O)O VACHUYIREGFMSP-UHFFFAOYSA-N 2-(4-Hydroxyphenyl)-1-nitroethane N C18H29NO3 307.21474 306.2076028 0.53002934 [M-H]- 7.591 0.616104667 2 C18 Benzenoids Benzene and substituted derivatives Phenethylamines - - - - - - CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)[N+](=O)[O-] YQMGLOAHUCEIGY-UHFFFAOYSA-N 2-hydroxypentadecanoic acid N C15H30O3 258.21949 257.2120749 0.44557405 [M-H]- 9.032 0.726316951 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01050045 - CCCCCCCCCCCCCC(C(=O)O)O NKASEPJANRVKDD-UHFFFAOYSA-N Sporovexin B N C12H14O6 254.07904 253.0714588 1.106635719 [M-H]- 5.312 0.574499414 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - CC(C(COC1=CC=C(C=C1)C(=O)O)O)C(=O)O ZWLHAEAWGFIHEL-UHFFFAOYSA-N 1-(S)-Methylbutyl-beta-D-glucopyranoside N C11H22O6 250.14164 249.1344292 0.356551004 [M-H]- 5.709 0.596331269 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CCC(C)COC1C(C(C(C(O1)CO)O)O)O DMALNKYCYUUBGC-OVHRRVLLSA-N Staphylionoside J N C19H34O9 406.22028 405.2133029 0.794950712 [M-H]- 5.827 0.723150579 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(C=CC1C(CC(C(C1(C)O)O)O)(C)C)OC2C(C(C(C(O2)CO)O)O)O FKLUOSPYDPNATQ-OKFFYJQPSA-N Phyllanthurinolactone N C14H18O8 314.10017 313.0931516 0.896388194 [M-H]- 5.228 0.633341342 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1C(C=CC2=CC(=O)OC21)OC3C(C(C(C(O3)CO)O)O)O NTDAFPROCLCPBL-ALLBUJQBSA-N Prephenic acid N C10H10O6 226.04774 225.0403184 0.537902905 [M-H]- 4.912 0.57675403 2 C18 Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives - HMDB0012283 C00254 map00400;map00401;map01060;map01061;map01063;map01100;map01110;map01130;map01230 - - C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O FPWMCUPFBRFMLH-UHFFFAOYSA-N 3-(2-Carboxyethenyl)-cis,cis-muconate N C9H8O6 212.03209 211.0244434 1.634610841 [M-H]- 5.429 0.658171288 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - C04366 map00940 - - C(=CC(=O)O)C(=CC(=O)O)C=CC(=O)O WKDXBDTUVVLFQV-JUBDMUOYSA-N Oxaloglutarate N C7H8O7 204.02701 203.0192202 2.400658452 [M-H]- 2.087 0.83012283 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - C05533 map01210 - - C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O PYOHERBGXSPHQI-UHFFFAOYSA-N 5-Hydroxycoumarin N C9H6O3 162.0317 161.0236954 4.348603094 [M-H]- 0.986 0.777047345 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins - - - - - - C1=CC(=C2C=CC(=O)OC2=C1)O CDHSCTCRBLLCBJ-UHFFFAOYSA-N 1-NBD-decanoyl-2-decanoyl-sn-Glycerol N C29H46N4O8 578.33157 577.3236988 0.987751977 [M-H]- 5.794 0.73010452 2 C18 Lipids and lipid-like molecules Glycerolipids Diradylglycerols - - - - - - CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-] ITRQGXURHCHLOH-UHFFFAOYSA-N Stoloniferone G N C28H44O5 460.31887 459.3120479 1.038238519 [M-H]- 9.861 0.621156057 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids - - - - LMST01031094 - CC(C)C(=C)CCC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)C(C=C4)O)C)O)O)O)C XLUAFUWMFZEETH-QFEHSGLGSA-N 13-Hydroxydocosanoic acid N C22H44O3 356.32904 355.3218587 0.333125891 [M-H]- 10.485 0.643607632 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - C03049 - LMFA01050210 - CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O BYCZEMFWXYCUSJ-UHFFFAOYSA-N (-)-Methylenolactocin N C11H16O4 212.10486 211.0972449 1.485573437 [M-H]- 5.539 0.591930391 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CCCCCC1C(C(=C)C(=O)O1)C(=O)O YZCRACGZKLIGLZ-DTWKUNHWSA-N Trigilletimine N C35H30N2O5 558.21547 557.2090936 1.654509521 [M-H]- 5.231 0.720246241 2 C18 Organoheterocyclic compounds Benzodioxins Benzo-p-dioxins - - - - - - CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NC=CC8=CC(=C(O3)C(=C78)O4)OC)C=C6 KGKLFRAJRDJKCD-MHZLTWQESA-N 6-Hydroxymyricetin 6,3',5'-trimethyl ether 3-glucoside N C24H26O14 538.13226 537.1253078 0.646286744 [M-H]- 5.456 0.579188176 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12113037 - COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O OGQFPRWXDNLKKC-WFSKRYLBSA-N 12-epi-19-O-methylscalarin N C28H42O5 458.30322 457.2961619 0.5278527 [M-H]- 9.923 0.570404828 2 C18 Lipids and lipid-like molecules Prenol lipids Sesterterpenoids - - - - - 24178773 CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OC(=O)C5=CC4)OC)C)C)(C)C)C UZTVCYOWDJHTOU-QLFGBWBRSA-N 21-hydroxy-heneicosanoic acid N C21H42O3 342.3134 341.3061903 0.263794383 [M-H]- 10.202 0.694230993 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01050076 - C(CCCCCCCCCCO)CCCCCCCCCC(=O)O NENJNFMRWQAPAC-UHFFFAOYSA-N Topsentisterol C2 N C29H48O4 460.35526 459.3479678 0.016973917 [M-H]- 9.87 0.603524074 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids - - - - - - CC1CC1C(C)CCC(C)C2CCC3C2(CCC4(C3=CC(C5(C4(CCC(C5)O)C)O)O)O)C WEHHOTPFPNWESE-UUUHKDFISA-N sasanquin N C21H30O11 458.17881 457.1718087 0.652030252 [M-H]- 5.194 0.719005831 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O FSCNUJMKSQHQSY-OSLYEKKFSA-N Goniothalamusin N C25H42O3 390.3134 389.3062508 0.386435037 [M-H]- 8.887 0.606972892 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - C=CCCCCCCC#CCCCCCCCCCCC1CC(OC1=O)CO PDSBIIGAXPWHRT-RPWUZVMVSA-N 2,6,10,14-Tetramethyl-6,10,15-hexadecatriene-2,3,8,14-tetrol 8-acetate N C22H38O5 382.27193 381.2646916 0.161171371 [M-H]- 7.877 0.5214997 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC(=CC(CC(=CCCC(C)(C=C)O)C)OC(=O)C)CCC(C(C)(C)O)O GELWQVJWIXTYEW-YVKNXETBSA-N Polyrhacitide B N C20H36O6 372.25119 371.2441259 0.633705141 [M-H]- 6.27 0.520683784 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - CCCCCCCC(CC(CC(CC1CC2CC(O1)CC(=O)O2)O)O)O JUGNVZAVZDAHMJ-UPGMHYFXSA-N D-alpha-D-Hep-(1->6)-beta-D-Glc N C13H24O12 372.12678 371.1193381 0.381289648 [M-H]- 1.431 0.572006079 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)C(CO)O)O)O)O YIJSCBWJYZFUTI-SEWDUDBHSA-N (2E)-21-hydroxyhenicos-2-enoic acid N C21H40O3 340.29774 339.2904625 0.066204048 [M-H]- 10.253 0.626358294 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - 86289811 C(CCCCCCCCCO)CCCCCCCCC=CC(=O)O CKLPOWVYEZATJE-HTXNQAPBSA-N 15-HEDE N C20H36O3 324.26644 323.259084 0.172754584 [M-H]- 9.621 0.595289985 2 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - - - - - - CCCCCC(C=CC=CCCCCCCCCCC(=O)O)O ZTRWPEHMGCHTIT-QWAPPMFBSA-N Psilocybin N C12H17N2O4P 284.0926 283.0860569 2.664405694 [M-H]- 5.515 0.548496631 2 C18 Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives - - C07576 map01063 - - CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O QVDSEJDULKLHCG-UHFFFAOYSA-N Hexane-1,5-diol 1-O-beta-D-glucopyranoside N C12H24O7 280.1522 279.1446567 0.868440944 [M-H]- 4.975 0.735674231 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(CCCCOC1C(C(C(C(O1)CO)O)O)O)O TUWUCUHEEAQPQK-KTWSDMTRSA-N Hexadeca-4,7,10,13-tetraenoic acid N C16H24O2 248.17763 247.1703156 0.058022155 [M-H]- 7.323 0.597345855 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - CCC=CCC=CCC=CCC=CCCC(=O)O IVTCJQZAGWTMBZ-UHFFFAOYSA-N (R)-(Homo)3-citrate N C9H14O7 234.07396 233.0675418 3.767378537 [M-H]- 5.138 0.529356142 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - C16598 map00680;map01210;map01120 - - C(CCC(CC(=O)O)(C(=O)O)O)CC(=O)O YNPKOQYWJZNZGP-SECBINFHSA-N AminoDHQ N C7H11NO5 189.06372 188.0558932 2.786313551 [M-H]- 1.905 0.840511043 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C12109 map01051;map01130 - - C1C(C(C(=O)CC1(C(=O)O)O)O)N WEKGHNWYEFXAQP-SYTVJDICSA-N 7-Hydroxychromone N C9H6O3 162.0317 161.0236959 4.345631589 [M-H]- 0.544 0.807242519 2 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - - - - - - C1=CC2=C(C=C1O)OC=CC2=O WVJCRTSTRGRJJT-UHFFFAOYSA-N Oxyphyllenone A N C12H18O3 210.1256 209.1179951 1.451206169 [M-H]- 5.595 0.575232914 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC12CCC(C(C1=CC(=O)CC2)(C)O)O ORLGUEREMYIFNG-GRYCIOLGSA-N 3-Deoxy-lyxo-heptulosaric acid N C7H10O8 222.03757 221.0298143 2.052428276 [M-H]- 1.422 0.784699151 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C21044 - - - C1C(C(C(OC1(C(=O)O)O)C(=O)O)O)O ZJDMTWUYUXJUEE-BMJXUZCVSA-N (7S)-Hydroprene N C17H30O2 266.22458 265.2172862 0.023143013 [M-H]- 9.597 0.711585647 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C FYQGBXGJFWXIPP-OJROSNHMSA-N 9-OxoOTrE N C18H28O3 292.20385 291.196757 0.708470138 [M-H]- 7.516 0.743740139 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 125559-74-2 - - - LMFA02000371 - CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O ACHDMUPTZYZIGR-CUHSZNQNSA-N Phellodenol F N C14H16O7 296.08961 295.0825427 0.785789971 [M-H]- 5.391 0.642914144 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins - - - - - - CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)O)O)OO)O RWHIGPWYYDEVKU-UHFFFAOYSA-N 20-hydroxy-PGF2a N C20H34O6 370.23554 369.2284038 0.44234866 [M-H]- 6.702 0.506480112 2 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids 57930-92-4 HMDB0004049 - - - - C1C(C(C(C1O)C=CC(CCCCCO)O)CC=CCCCC(=O)O)O XQXUYZDBZCLAQO-BFDMEJFDSA-N Lusitanicoside N C21H30O10 442.1839 441.176796 0.443180095 [M-H]- 5.651 0.567896682 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0034120 C10474 - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O DAELTTGCCPRYTP-ZLQZEYEISA-N 5-(8Z-Heptadecenyl)-1,3-benzenediol N C23H38O2 346.28718 345.279833 0.135677835 [M-H]- 10.431 0.69607532 2 C18 Benzenoids Phenols Benzenediols - - - - LMPK15030024 - CCCCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O DQSWQRFGZIJUCI-KTKRTIGZSA-N Kynapcin 13 N C12H10O7 266.04265 265.035962 2.300518518 [M-H]- 5.259 0.536043803 2 C18 Organoheterocyclic compounds Benzofurans - - - - - - - COC(=O)C1=C(OC2=CC(=C(C=C21)O)O)C(=O)OC CGSINLRWTHVPKP-UHFFFAOYSA-N Neobritannilactone A N C17H26O5 310.17802 309.1711482 1.380528469 [M-H]- 6.619 0.62320911 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1C2C=C(C(CC2OC1=O)(C)O)C(C)CCCOC(=O)C URCJMQGGAZJGGL-MRJZCNKMSA-N 9-O-Methylglyceofuran N C21H20O6 368.12599 367.1188267 0.37128335 [M-H]- 5.698 0.514498988 2 C18 Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids - HMDB0034112 - - LMPK12070112 - CC(C)(C1=CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)OC)O)O XRYDGCQYNMEJEL-UHFFFAOYSA-N Dendroside F N C21H34O9 430.22028 429.2134503 1.093111069 [M-H]- 5.581 0.719404022 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(C)C1C2C3CCC(C3(C(C1OC2=O)O)C)COC4C(C(C(C(O4)CO)O)O)O JEPAHIDPGWPTQK-QPJLQBPISA-N Levodione N C9H14O2 154.09938 153.0912336 5.492744221 [M-H]- 5.409 0.676065105 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC1CC(=O)CC(C1=O)(C)C HVHHZSFNAYSPSA-ZCFIWIBFSA-N 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione N C9H12O3 168.07864 167.0705517 4.689812715 [M-H]- 0.53 0.731934462 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC1=C(C(=O)CC(C1=O)(C)C)O BSRFZJMVFOPNKR-UHFFFAOYSA-N Norbisabolide N C12H18O2 194.13068 193.1228958 2.494248925 [M-H]- 5.67 0.616925383 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CC1=CCC(CC1)C2(CCC(=O)O2)C UNFHEEKKAAZTLL-PWSUYJOCSA-N Formyl-5-hydroxykynurenamine N C10H12N2O3 208.08479 207.0770882 1.931071238 [M-H]- 4.66 0.686594022 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0012948 C05647 map00380 - - C1=CC(=C(C=C1O)C(=O)CCN)NC=O CKAXPTWYSHDIBN-UHFFFAOYSA-N 3,4-Bis(methoxycarbonyl)benzoic acid N C11H10O6 238.04774 237.0407495 1.299999059 [M-H]- 5.583 0.710638004 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OC KUQGJFOIULVBKJ-UHFFFAOYSA-N 2-Methoxy-6-acetyl-7-methyljuglone N C14H12O5 260.06847 259.0608741 1.137873449 [M-H]- 5.68 0.51491344 2 C18 Benzenoids Naphthalenes Naphthoquinones - - - - - - CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O SSHJHOVVYKCJJI-UHFFFAOYSA-N Hydroxyacetone phosphate N C3H7O5P 154.00311 152.9960396 1.490719226 [M-H]- 5.453 0.54211007 2 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - - C03505 - - - CC(=O)COP(=O)(O)O YUDNQQJOVFPCTF-UHFFFAOYSA-N (1R,2R)-1,2-dihydronaphthalene-1,2-diol N C10H10O2 162.06808 161.0598756 5.580307763 [M-H]- 0.541 0.836064628 2 C18 Benzenoids Naphthalenes - - - - - - - C1=CC=C2C(C(C=CC2=C1)O)O QPUHWUSUBHNZCG-NXEZZACHSA-N Casuarine N C8H15NO5 205.09502 204.0872582 2.251467846 [M-H]- 4.727 0.621799776 2 C18 Organoheterocyclic compounds Pyrrolizidines - - - - - - - C1C(C(C2N1C(C(C2O)O)CO)O)O AXTGOJVKRHFYBT-XAZAIFFQSA-N N-Nonanoylglycine N C11H21NO3 215.15214 214.1445302 1.439948276 [M-H]- 5.919 0.733714418 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013279 - - - - CCCCCCCCC(=O)NCC(=O)O JXDFEUKNHBHUCP-UHFFFAOYSA-N 7,8-Dimethoxy-6-hydroxycoumarin N C11H10O5 222.05282 221.0453528 0.753106756 [M-H]- 5.578 0.698873564 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins - - - - - - COC1=C(C=C2C=CC(=O)OC2=C1OC)O ULJXDXSBXDSMLE-UHFFFAOYSA-N Annuionone B N C13H18O3 222.1256 221.1180897 0.946594584 [M-H]- 6.359 0.505459435 2 C18 Organoheterocyclic compounds Oxepanes - - HMDB0032121 - - - - CC(=O)C=CC1C2(CC(=O)CC1(OC2)C)C LYMNQFZEIGCRGT-GDNMSKEOSA-N N-decanoylglycine N C12H23NO3 229.16779 228.1603519 0.6026545 [M-H]- 6.114 0.865789359 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013267 - - - - CCCCCCCCCC(=O)NCC(=O)O WRRYZYASRAUROW-UHFFFAOYSA-N Jioglutin C N C10H16O6 232.09469 231.0872675 0.527867708 [M-H]- 5.137 0.540019611 2 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - COC1CC2C3C(O1)OCC3(C(C2O)O)O LVAWHTOAFSCIIW-NEYBOIOJSA-N Lemnaliadione N C14H20O3 236.14124 235.1338126 0.539342992 [M-H]- 6.403 0.509539938 2 C18 Organoheterocyclic compounds Oxepanes - - - - - - - CC1CCC2C3(C1(C(C(=O)CC3)C(=O)C)C)O2 GEKIRUNXRBCQFB-KDPWEKEESA-N Dioxolamycin N C11H15NO6 257.08994 256.0828254 0.721308302 [M-H]- 4.944 0.525299391 2 C18 Organic oxygen compounds Organooxygen compounds Ethers - - - - - - CC1(OC2C=C(CC(C2O1)O)C(=O)OC)C(=O)N SHAXHGRARCZUPJ-YEHZVILMSA-N Dihydrocitrinone N C13H14O6 266.07904 265.0718246 0.317914703 [M-H]- 5.311 0.644355581 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - HMDB0251297 - - - - CC1C(OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C VVVMDYGNIVXIIG-INEUFUBQSA-N Tridecanoylglycine N C15H29NO3 271.21474 270.2076931 0.933116909 [M-H]- 6.829 0.806009959 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013317 - - - - CCCCCCCCCCCCC(=O)NCC(=O)O BTHNNPTZHGZNAO-UHFFFAOYSA-N Myristoyl-Gly-OH N C16H31NO3 285.23039 284.2231057 0.055049905 [M-H]- 8.523 0.59854851 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCCCCCCCCCCCCC(=O)NCC(=O)O DYUGTPXLDJQBRB-UHFFFAOYSA-N N-Glycosyl-L-asparagine N C10H18N2O8 294.10632 293.0990741 0.184107676 [M-H]- 1.314 0.577472874 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C03411 - - - C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O RDVZONQWDDILKB-ITZFQDDFSA-N Icariside D2 N C14H20O7 300.1209 299.1134235 0.588121014 [M-H]- 5.28 0.506787419 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC(=CC=C1CCO)OC2C(C(C(C(O2)CO)O)O)O OJDSCNUKKOKOQJ-RKQHYHRCSA-N 5'-Hydroxyasperentin N C16H20O6 308.12599 307.1189187 0.742261842 [M-H]- 6.07 0.718896597 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - CC1C(CCC(O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O IEOXNDOOKTVJRQ-DRBGTSAUSA-N Fortunolide B N C19H18O5 326.11543 325.1073955 2.252176857 [M-H]- 4.673 0.546710287 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1C2C3C4(C5C1(CCC6=CC(=O)C=C(C(=C56)C4O2)C)C(=O)O3)O MEWOMXWUJQODIA-LMUCBQBZSA-N 2-Oxophytanate N C20H38O3 326.2821 325.2748567 0.173692219 [M-H]- 10.571 0.61772738 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - C02117 - LMPR0104010016 - CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O CQJGVSCAFSXDSB-KURKYZTESA-N Linoleoyl glycine N C20H35NO3 337.26169 336.2543665 0.069807184 [M-H]- 9.082 0.817211208 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 3/6/2764 - - - - - CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O YCRHZEHWEYAHCO-HZJYTTRNSA-N Melophlin E N C21H37NO3 351.27734 350.2698882 0.432110272 [M-H]- 9.236 0.789806042 2 C18 Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines - - - - - - CC(C)CCCCCCCCCCCCC(=C1C(=O)CN(C1=O)C)O CPMHESKNPLZJEM-ZZEZOPTASA-N 5-HYDROXY TRYPTOPHOL BETA-D-GLUCURONIDE N C16H19NO8 353.11107 352.1042019 1.223135924 [M-H]- 5.19 0.526214349 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO NFLHLWRXDOXSCF-UHFFFAOYSA-N Lariciresinol N C20H24O6 360.15729 359.1501961 0.572173666 [M-H]- 5.468 0.6264805 2 C18 Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans 27003-73-2 HMDB0253982 C10646 - - - COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O MHXCIKYXNYCMHY-AUSJPIAWSA-N Melophlin P N C22H39NO3 365.29299 364.2857265 0.09998346 [M-H]- 9.162 0.619796431 2 C18 Organoheterocyclic compounds Pyrrolines - - - - - - - CCCCCCCCCCCCCCCC(=O)C1=C(C(N(C1=O)C)C)O RGIDNGYHAFLDOD-UHFFFAOYSA-N (5Z,8Z)-tetradecadienoylcarnitine N C21H37NO4 367.27226 366.2647518 0.566969201 [M-H]- 8.656 0.761196095 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - HMDB0240756 - - LMFA07070020 - CCCCCC=CCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C REUVFPFCXKWJQA-UTJQPWESSA-N Semiplenamide F N C22H43NO3 369.32429 368.316706 0.768993799 [M-H]- 10.175 0.764489053 2 C18 Organoheterocyclic compounds Epoxides Oxirane carboxylic acids and derivatives - - - - LMFA08020281 - CCCCCCCCCCCCCCCC1C(O1)(C)C(=O)NC(C)CO WTOKUHHGBBPESF-VRAFCGOGSA-N Besarhanamide A N C23H43NO3 381.32429 380.3169161 0.193788261 [M-H]- 10.165 0.550502629 2 C18 Organoheterocyclic compounds Epoxides Oxirane carboxylic acids and derivatives - - - - - - CCCCCCCCCCCCCC=CCCC1C(O1)C(=O)NC(C)CO WFDZAQUSOQZZAS-HFXYZWCVSA-N Semiplenamide E N C24H45NO3 395.33994 394.332617 0.058211311 [M-H]- 10.373 0.68984245 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty amides - - - - LMFA08020279 - CCCCCCCCCCCCCCCC=C(C)C(=O)NC(C)COC(=O)C HMEVPMUFHLUBFU-KGAYOUTBSA-N Conyzatin N C20H20O9 404.11073 403.1031784 0.622557397 [M-H]- 5.453 0.557267561 2 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12113277 - COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC WFUOMXZWZFSZEM-UHFFFAOYSA-N Celerioside E N C20H36O8 404.24102 403.2342201 1.237032071 [M-H]- 5.723 0.660261208 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC12CCC(CC1C(CCC2O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O DBWZPLQKCYDMCB-GYRNGLTDSA-N Malyngamide W N C23H39NO5 409.28282 408.2755786 0.143175624 [M-H]- 8.804 0.752611159 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CCCCCC(CC=CCCC(=O)NCC(C1=CCC(C(C1=O)C)O)OC)OC ZECLKHBQXKMZMZ-JEBUHTPESA-N alpha-Maltose 1-phosphate N C12H23O14P 422.08255 421.0753332 0.197212318 [M-H]- 1.316 0.869212968 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C20237 map00500;map01100 - - C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(O)O)CO)O)O)O)O VRKQBSISJQUWFI-QUYVBRFLSA-N Adenosine-5'-diphosphate Di(monocyclohexylammonium)salt N C10H15N5O10P2 427.02942 426.0227826 1.551588202 [M-H]- 1.641 0.759435434 2 C18 Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides - - - - - - C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N XTWYTFMLZFPYCI-UHFFFAOYSA-N Tortifolisine N C27H41NO3 427.30864 426.3012822 0.135239276 [M-H]- 9.843 0.893933329 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids - - - - - - CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 KYELXPJVGNZIGC-ZAVURYGYSA-N 7alpha-Hydroxy-3-oxo-4-cholestenoate N C27H42O4 430.30831 429.3008301 0.417986759 [M-H]- 9.983 0.626573129 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - HMDB0012458 C17337 map00120 LMST04030149 - CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C SATGKQGFUDXGAX-MYWFJNCASA-N Lophodiol B N C22H26O9 434.15769 433.150826 1.004308992 [M-H]- 5.56 0.751515349 2 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC(=C)C1CC(C23C(O2)C(CC(C(C4=CC(=C(C1)O4)C=O)O)(C)O)OC3=O)OC(=O)C HDOFLMSTYCZGEX-QSJUJLHKSA-N Blazeispirol V N C28H38O6 470.26684 469.2596795 0.296678448 [M-H]- 8.587 0.636281912 2 C18 Organoheterocyclic compounds Naphthopyrans - - - - - - - CC1C2CCC3(C2(C=CC4=C3C(C(C5=CC(=O)CCC45C)O)O)C)OC16C(C(C(O6)(C)C)C)O GKTIPUYIQKAQLI-XBUYSURHSA-N Wahlenoside A N C22H30O13 502.16865 501.1616377 0.57295601 [M-H]- 5.475 0.563434182 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)O MFEWOKRTEWMMJA-DLGIYZPOSA-N Stachybotrin C N C31H39NO5 505.28282 504.2754418 0.154800076 [M-H]- 9.216 0.787414807 2 C18 Organoheterocyclic compounds Isoindoles and derivatives Isoindolines - - - - - - CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)CCC4=CC=C(C=C4)O)O)O)C)C)C VXPNPWUFHMIFJE-LCVDRPHOSA-N Sedumoside A5 N C25H46O13 554.29385 553.2868628 0.564294329 [M-H]- 5.785 0.667712189 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1CC(CC(C1CCC(CO)OC2C(C(C(C(O2)CO)O)O)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O LSNZLSXCUOMLFW-UMARSYFPSA-N Annomuricatin C N C27H38N6O7 558.2802 557.2730777 0.318215163 [M-H]- 9.078 0.58732982 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CC3=CC=CC=C3 NTRKFALVAIXZGY-OYJIISJGSA-N Gnetifolin K N C27H34O14 582.19486 581.1879862 0.732018313 [M-H]- 5.385 0.544478433 2 C18 Phenylpropanoids and polyketides Stilbenes Stilbene glycosides - - - - - - COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O SKQIOEZYEYGYEH-KFPNGALKSA-N Clematin N C28H34O15 610.18978 609.182676 0.321130373 [M-H]- 5.432 0.602932626 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12140438 - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O APSNPMVGBGZYAJ-YMYIZJMGSA-N Steppogenin 4'-O-beta-D-glucoside N C21H22O11 450.11622 449.1093954 1.056145693 [M-H]- 5.331 0.801978362 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12140460 - C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O KQOMSODFXPHFOP-XIXRQGLNSA-N Itoside I N C18H26O11 418.14751 417.1402431 0.079236339 [M-H]- 4.805 0.655922657 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC=C3O)O)O)O)O)O)O ZMVYDQYHQHSHAJ-GYFNHIKNSA-N 3-O-methyl-alpha-L-rhamnose N C7H14O5 178.08413 177.076146 3.840808572 [M-H]- 2.325 0.665647793 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)O)O)OC)O OEKPKBBXXDGXNB-PAMBMQIZSA-N Squarrosin N C18H14O7 342.07396 341.0667575 0.284981225 [M-H]- 5.519 0.689794634 2 C18 Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids - - - - LMPK12050413 - COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)OC ZXWGLCIRUZGYPA-UHFFFAOYSA-N Monocillin I N C18H18O6 330.11034 329.1030959 0.169462898 [M-H]- 5.405 0.55755236 2 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1 XTUZVEOWUSGCSV-HLZLSLRQSA-N Muricatacin N C17H32O3 284.23514 283.2277391 0.355025248 [M-H]- 7.96 0.586407151 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - HMDB0038685 - - LMFA05000682 - CCCCCCCCCCCCC(C1CCC(=O)O1)O VFLQJBVJJLGBKM-UHFFFAOYSA-N Asystasioside A N C22H34O14 522.19486 521.1869251 1.215822377 [M-H]- 5.064 0.514697637 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1CCC2C1C(OC=C2C(=O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O CUSICZFUZAPHLA-CAWNXBOYSA-N Murrastifoline C N C37H36N2O2 540.27768 539.2706809 0.556946239 [M-H]- 5.764 0.673685848 2 C18 Organoheterocyclic compounds Indoles and derivatives Carbazoles - - - - - - CC1=CC2=C(C(=C1)OC)N(C3=CC=CC=C32)CC4=CC5=C(C6=C4OC(C=C6)(C)CCC=C(C)C)NC7=CC=CC=C75 OUMPCHLTWGZFFZ-DIPNUNPCSA-N EPIAFZELECHIN (2R,3R)(-) N C15H14O5 274.08413 273.0759295 3.285559941 [M-H]- 5.241 0.504356098 2 C18 Phenylpropanoids and polyketides Flavonoids Flavans 24808-04-6 - - - LMPK12020036 - C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O RSYUFYQTACJFML-UKRRQHHQSA-N Piscrocin E N C11H18O5 230.11543 229.1079923 0.59834739 [M-H]- 5.306 0.509102986 2 C18 Organoheterocyclic compounds Oxanes - - - - - - - CCOC1C2C(CCO1)C(C3C2(O3)CO)O YJOYYSNWDZCBDG-VFZPANTDSA-N 3-Epiphlomurin N C18H28O11 420.16316 419.1562002 0.809599114 [M-H]- 5.283 0.522481096 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(CC2=C(C(OC(C12)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)O PSQQPRMLISSRFV-VYVLMKMUSA-N (+)-8-Hydroxy-alpha-conidendric acid methyl ester N C21H24O8 404.14712 403.1402093 0.963344589 [M-H]- 5.623 0.505576281 2 C18 Lignans, neolignans and related compounds Aryltetralin lignans - - - - - - - COC1=C(C=C2C(C(C(CC2=C1)(C(=O)OC)O)CO)C3=CC(=C(C=C3)O)OC)O AHZRNDDIIHQSQY-RFVSGWPVSA-N Phomolide A N C12H16O3 208.10995 207.1022723 1.814880951 [M-H]- 6.429 0.550524078 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives - - - - - - CCCC1CC2C(O2)C=CC=CC(=O)O1 PBTXLWGLUDWVOG-XYTDYBDDSA-N Tensyuic acid F N C11H16O6 244.09469 243.087345 0.184293562 [M-H]- 5.191 0.583680879 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - - - LMFA01170158 - CCOC(=O)CCCC(C(=C)C(=O)O)C(=O)O DFYGVGBRRIMUSH-UHFFFAOYSA-N Botryolide C N C13H16O6 268.09469 267.0874718 0.30527006 [M-H]- 5.42 0.557387038 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CC1CC2C(O2)C=CC3(CC(C(=O)O3)O)CC(=O)O1 MPBXBRPXWNZKJE-VPHIQXKFSA-N Pentamethoxyacetophenone N C13H18O6 270.11034 269.1032569 0.802972852 [M-H]- 5.324 0.763756471 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC(=O)C1=C(C(=C(C(=C1OC)OC)OC)OC)OC SHHSMFFJWZGNKR-UHFFFAOYSA-N Loliolide beta-D-glucopyranoside N C17H26O8 358.16277 357.1554299 0.1120638 [M-H]- 5.463 0.573277499 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1(CC(CC2(C1=CC(=O)O2)C)OC3C(C(C(C(O3)CO)O)O)O)C WFNLLLYWGLKLJX-URWUWABHSA-N Phlorigidoside B N C19H28O13 464.153 463.1459541 0.547543502 [M-H]- 4.796 0.661054976 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 288248-46-4 - - - - - CC(=O)OC1(CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)C HTOSOQRDFDYOGW-OKJPHAGLSA-N Swertiapunimarin N C22H32O14 520.17921 519.1727621 1.638065529 [M-H]- 5.263 0.525364362 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O LILOLDYAQAFVGN-DFOQSZTGSA-N Thiazostatin A N C15H18N2O3S2 338.07589 337.0678074 2.314864941 [M-H]- 5.079 0.644276621 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC1(CSC(N1C)C2CSC(=N2)C3=CC=CC=C3O)C(=O)O IYXVCNSDGXPAND-UHFFFAOYSA-N Diospyrososide N C21H32O13 492.1843 491.17784 1.706724174 [M-H]- 5.283 0.90156268 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O)O)O UMVIMMXRSNKVKQ-CFAWKADXSA-N Citrifolinin B epimer b N C17H22O12 418.11113 417.1042231 0.940214282 [M-H]- 5.229 0.525659254 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC(=O)C1=COC(C2C1C3C(C24C(O4)O)O3)OC5C(C(C(C(O5)CO)O)O)O UXNDFLAYYHSFII-HRVAGKKISA-N Bis(glycerophospho)-glycerol N C9H22O13P2 400.05357 399.0463765 0.266109219 [M-H]- 1.211 0.640664902 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerophosphoglycerols - - C03853 - - - C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O RCBRFGAYXGRKBS-UHFFFAOYSA-N Apigeniflavan 5-O-xyloside N C20H22O8 390.13147 389.1244978 0.840245126 [M-H]- 5.446 0.614918079 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12020261 - C1CC2=C(C=C(C=C2OC3C(C(C(CO3)O)O)O)O)OC1C4=CC=C(C=C4)O VPEUIUGPXMAUGW-XZOPPUQASA-N alpha-1,5-L-Arabinobiose N C10H18O9 282.09509 281.0876523 0.487961843 [M-H]- 1.422 0.880330225 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C20570 map02010 - - C(C1C(C(C(O1)OCC2C(C(C(O2)O)O)O)O)O)O HANDMAIZTZRPTQ-PMOQGPMASA-N Acetyl-maltose N C14H24O12 384.12678 383.1194998 0.051498005 [M-H]- 1.56 0.738246848 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C02130 - - - CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O IJVLHLCOMOKFHH-DURRTVQMSA-N 2-Formaminobenzoylacetate N C10H9NO4 207.05316 206.0455645 1.427362533 [M-H]- 5.111 0.874199329 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - C05835 map00380 - - C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O ZGQVEYFFYPOUKD-UHFFFAOYSA-N Ancistroquinone F N C13H10O6 262.04774 261.0413488 3.467944799 [M-H]- 5.239 0.835442063 2 C18 Benzenoids Naphthalenes Naphthoquinones - - - - - - CC1=C(C2=CC3=C(C(=C2C(=O)C1=O)OC)OCO3)O RMCDWHMZEQQDNB-UHFFFAOYSA-N alpha-Hydroxycycloheptanetridecanoic acid N C20H38O3 326.2821 325.2748881 0.269877557 [M-H]- 9.967 0.681493293 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - C1CCCC(CC1)CCCCCCCCCCCC(C(=O)O)O QMSDXTYLUVLIRZ-IBGZPJMESA-N (-)-7-Hydroxyspectaline N C20H39NO3 341.29299 340.2849725 2.102410873 [M-H]- 9.508 0.527687551 2 C18 Alkaloids and derivatives - - - - - - - - CC(=O)CCCCCCCCCCCCC1CCC(C(N1)CO)O DIMNETMAIUHJFR-XUVXKRRUSA-N Neovasipyridone B N C21H35NO3 349.26169 348.2542114 0.511435872 [M-H]- 8.725 0.652260489 2 C18 Organoheterocyclic compounds Pyridines and derivatives Hydropyridines - - - - - - CCC(C)C=C(C)C1C(C(=O)C(=CN1CCC(C)C)C(=O)CC)(C)O QBQYFCPQNQEGCP-VBKFSLOCSA-N pantetheine 4'-phosphate N C11H23N2O7PS 358.09636 357.0897169 1.834373991 [M-H]- 5.04 0.661999667 2 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0001416 C01134 map00332;map00770;map01100;map01130 - - CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O JDMUPRLRUUMCTL-UHFFFAOYSA-N Madangolide N C23H39NO3 377.29299 376.2856134 0.203129085 [M-H]- 9.115 0.614984035 2 C18 Phenylpropanoids and polyketides Macrolactams - - - - - - - CC1CCC(C(=O)N(C=CC=CCCC(C(=O)OC(C1)C(C)(C)C)C)C)C PZISRZRLNYYESW-SCLISBBUSA-N Auriculoside N C22H26O10 450.1526 449.1455502 0.555812531 [M-H]- 5.292 0.614058121 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - C09478 - LMPK12020249 - COC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O IJMWYFHXJWRHQH-PSWNVJQFSA-N Fruticoside B N C29H46O4 458.33961 457.3325674 0.561690856 [M-H]- 10.379 0.700247589 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - - - - - CC1C2CC=C3C4CCC(C4(CCC3C2(CC(C1O)O)C)C)C(CCC(=C)C(C)C)C(=O)O AYCQAFSTPBCSLH-GDMQXADVSA-N Proacacipetalin N C11H17NO6 259.10559 258.0984923 0.780855017 [M-H]- 5.132 0.747166289 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C08338 - - - CC(=C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O KVHIMSJVFJPBKJ-MPVQUNCYSA-N 3-propylbenzene-1,2-diol N C9H12O2 152.08373 151.0755948 5.491717812 [M-H]- 5.573 0.698733947 2 C18 Benzenoids Benzene and substituted derivatives Phenylpropanes 2896-63-1 - - - - - CCCC1=C(C(=CC=C1)O)O GOZVFLWHGAXTPA-UHFFFAOYSA-N Methylgrandifloroside N C26H32O13 552.1843 551.1776057 1.096914881 [M-H]- 5.299 0.765010121 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - COC1=C(C=CC(=C1)C=CC(=O)OCCC2C(C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=C)O PLTGIFOLPHETSZ-GWYYIRIBSA-N Turpinionoside E N C19H32O8 388.20972 387.2028153 1.018256009 [M-H]- 5.566 0.725636102 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1=C(C(C(CC1=O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O AJXYNZCNGHTKHQ-NBBQBKSFSA-N Oxyisocyclointegrin N C21H20O7 384.1209 383.1138786 0.725293003 [M-H]- 5.63 0.508761204 2 C18 Organoheterocyclic compounds Benzoxepines - - HMDB0030621 - - LMPK12111540 - CC(C)(C1CC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)O CLBXZXANZHXYLN-UHFFFAOYSA-N Xanthine N C5H4N4O2 152.03343 151.0252947 5.494063845 [M-H]- 2.374 0.825266335 2 C18 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 69-89-6 HMDB0000292 C00385 map01120;map01100;map00230;map01065;map00232;map01110;map01060 - - C1=NC2=C(N1)C(=O)NC(=O)N2 LRFVTYWOQMYALW-UHFFFAOYSA-N Uric acid N C5H4N4O3 168.02834 167.0202882 4.474288581 [M-H]- 1.967 0.663457825 2 C18 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 69-93-2 HMDB0000289 C00366 map04976;map01120;map01100;map00230 - - C12=C(NC(=O)N1)NC(=O)NC2=O LEHOTFFKMJEONL-UHFFFAOYSA-N Cetoniacytone B N C7H9NO4 171.05316 170.0451992 3.863098068 [M-H]- 2.781 0.796715738 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - C21249 map00525;map01130 - - C1=C(C(C2C(C1=O)(O2)CO)O)N JKNVJVJEQNRUFL-XVMARJQXSA-N 4-Methoxy-l-phenylalanine N C10H13NO3 195.08954 194.0817527 2.497948926 [M-H]- 6.95 0.742244055 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - COC1=CC=C(C=C1)CC(C(=O)O)N GEYBMYRBIABFTA-VIFPVBQESA-N N-Acetyl-D-quinovosamine N C8H15NO5 205.09502 204.0872027 2.52207039 [M-H]- 2.209 0.827091181 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C15481 - - - CC1C(C(C(C(O1)O)NC(=O)C)O)O XOCCAGJZGBCJME-ZQLGFOCFSA-N 7-HYDROXY-DL-TRYPTOPHAN N C11H12N2O3 220.08479 219.077222 1.21751121 [M-H]- 2.933 0.576591737 2 C18 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives 52899-02-2 - - - - - C1=CC2=C(C(=C1)O)NC=C2CC(C(=O)O)N VQSRKJZICBNQJG-UHFFFAOYSA-N Avicennone G N C15H18O5 278.11543 277.1080469 0.298851617 [M-H]- 5.94 0.508768294 2 C18 Organoheterocyclic compounds Naphthofurans - - - - - - - CC(C)(C1CC2(C(O1)C(C3=CC=CC=C3C2=O)O)O)O ZLJJLKHHPMWSAQ-MDHDOXDCSA-N Piscerisoflavone E N C21H18O8 398.10017 397.0929216 0.129629523 [M-H]- 6.16 0.57319808 2 C18 Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids - - - - - - CC(C)(C1=CC2=C(O1)C(=CC(=C2O)OC)C3=COC4=CC(=CC(=C4C3=O)O)O)O QOCRZTXBRNJBOO-UHFFFAOYSA-N Cyclic ADP-ribose N C15H21N5O13P2 541.06111 540.0541498 0.628097447 [M-H]- 1.898 0.729744142 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0249529 C13050 map04970;map04921;map04020;map04972 - - C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O BQOHYSXSASDCEA-KEOHHSTQSA-N Dehydro-1,8-cineole N C10H16O 152.12011 151.1119765 5.478986092 [M-H]- 5.735 0.771328484 2 C18 Organoheterocyclic compounds Pyrans - - HMDB0036085 - - - - CC1(C2CCC(O1)(C=C2)C)C LOOYOTLEOHYYOV-UHFFFAOYSA-N Phenol A N C11H16O3 196.10995 195.1022088 2.249662733 [M-H]- 5.736 0.654912217 2 C18 Benzenoids Benzene and substituted derivatives Phenylpropanes - HMDB0256407 - - - - CC1=C(C=C(C=C1O)O)C(C)C(C)O ZYUVGYBAPZYKSA-UHFFFAOYSA-N (10E,12E)-9,14-Dioxo-10,12-octadecadienoic acid N C18H28O4 308.19876 307.1917561 0.960834038 [M-H]- 6.706 0.86779708 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - - - - - CCCCC(=O)C=CC=CC(=O)CCCCCCCC(=O)O HRYSXCQQEVMPFB-UTLPMFLDSA-N Bengamide K N C22H40N2O4 396.29881 395.2914199 0.227249007 [M-H]- 9.292 0.663359881 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCCCCCCCCCCCCC(=O)OC1CCC(C(=O)N(C1)C)NC=O WSSBADLNJHGESH-PMACEKPBSA-N Paxisterol N C28H42O4 442.30831 441.3010034 0.014877679 [M-H]- 10.035 0.80173459 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives - - - - - - CC(C)C(=C)CCC1(C2CC3C4C2(CCC5C46C(O6)CC7C5(CCC(C7)O)C)C(O3)O1)C WUKYEOQJBJKFPH-FWHSHOASSA-N LysoPE(0:0/18:0) N C23H48NO7P 481.31684 480.3096112 0.147860054 [M-H]- 9.622 0.80793794 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011129 - - LMGP02050038 - CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN KIHAGWUUUHJRMS-JOCHJYFZSA-N Erythroxyloside B N C21H30O13 490.16865 489.1617516 0.819349746 [M-H]- 5.285 0.718100562 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C)O)O)O)O)O)O)O NRXBTQRAGXSHQT-NHYAYHNCSA-N Pregnenolone-3,21-disulfate N C21H32O9S2 492.14878 491.1411671 0.63579128 [M-H]- 4.992 0.518824674 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids - HMDB0242133 - - - - CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C CBOVWLYQUCVTFA-WPWXJNKXSA-N Scrophuloside A1 N C26H32O12 536.18938 535.182611 0.990319465 [M-H]- 5.41 0.66013397 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)OC UYZNVVOAAXRBNY-SUTKTRFQSA-N Zeatin-9-glucoside-O-glucoside N C22H33N5O11 543.21766 542.2100811 0.513505962 [M-H]- 4.979 0.697337505 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(C(O3)CO)O)O)O)COC4C(C(C(C(O4)CO)O)O)O DTPCZPXFOQSQNC-MMHCNIRFSA-N Euscapholide N C8H12O3 156.07864 155.0706017 4.730216306 [M-H]- 0.528 0.66068216 2 C18 Organoheterocyclic compounds Pyrans Pyranones and derivatives - - - - - - CC(CC1CC=CC(=O)O1)O AOPJIQXDBLPZDD-NKWVEPMBSA-N Rengyolone N C8H10O3 154.063 153.0548185 5.721401842 [M-H]- 4.682 0.583349941 2 C18 Organoheterocyclic compounds Benzofurans - - - - - - - C1COC2C1(C=CC(=O)C2)O HSGPAWIMHOPPDA-JGVFFNPUSA-N Dihydrosyringin N C17H26O9 374.15769 373.1500547 0.896151484 [M-H]- 5.298 0.587396033 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CCCO NBCWSGSBMHILQP-GAGVYUBLSA-N Allyltetramethoxybenzene N C13H18O4 238.12051 237.1131665 0.182834956 [M-H]- 5.809 0.51212048 2 C18 Benzenoids Phenol ethers Anisoles - - - - - - COC1=C(C(=C(C(=C1)CC=C)OC)OC)OC HRAXJWRHSUTMCS-UHFFFAOYSA-N 3,3',4,5,5'-Pentahydroxystilbene N C14H12O5 260.06847 259.0611559 0.05417471 [M-H]- 5.354 0.518605995 2 C18 Phenylpropanoids and polyketides Stilbenes - - - - - - - C1=C(C=C(C=C1O)O)C=CC2=CC(=C(C(=C2)O)O)O PBRNOKNVNSKDQZ-OWOJBTEDSA-N N-Acetyl-alpha-D-glucosamine 1-phosphate N C8H16NO9P 301.05627 300.048926 0.146016142 [M-H]- 1.311 0.87725527 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 6866-69-9 HMDB0001367 C04501 map01100;map01130;map00520 - - CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O FZLJPEPAYPUMMR-FMDGEEDCSA-N galactopinitol A N C13H24O11 356.13187 355.1249664 1.113164595 [M-H]- 1.38 0.674272113 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0039475 - - - - COC1C(C(C(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O WFSVEMFCPALUBB-GDYURJOXSA-N Myobontioside A N C15H23ClO9 382.10306 381.0950098 1.963441154 [M-H]- 5.267 0.522619018 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - C1C(C2C=COC(C2C1(CCl)O)OC3C(C(C(C(O3)CO)O)O)O)O BGKKWSNXGCFWIU-KUCMQDQUSA-N Aralidioside N C18H24O13 448.1217 447.114594 0.433025872 [M-H]- 5.23 0.501506131 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - COC(=O)C1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O FBCCHXZZIXDKRH-COLWNSHYSA-N Ebracteatoside C N C20H36O12 468.22068 467.2137676 0.827889035 [M-H]- 5.505 0.67140615 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - C=CC(CCCCCO)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O DPBPIQZVUPQHCO-YSCNKMLASA-N Shogasulfonic acid D N C21H26O10S 470.12467 469.1170042 0.778012198 [M-H]- 5.403 0.505017673 2 C18 Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids - - - - - - COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C(=C2)OC)O)O)S(=O)(=O)O ZKNBKMKBFDAWTE-UHFFFAOYSA-N 9beta-Hydroxy-11beta,13-epoxyatripliciolide-8-O-methacrylate N C19H20O8 376.11582 375.1087397 0.584137256 [M-H]- 5.623 0.518904126 2 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CC1=CC2C(C(C(C3(C(=O)C=C1O3)C)O)OC(=O)C(=C)C)C4(CO4)C(=O)O2 SCYULBYWDDKXSN-GPFRZKTCSA-N Porphobilinogen N C10H14N2O4 226.09536 225.0878829 0.783351237 [M-H]- 4.964 0.564388876 2 C18 Organic nitrogen compounds Organonitrogen compounds Amines 487-90-1 HMDB0000245 C00931 map01120;map01110;map01100;map00860 - - C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O QSHWIQZFGQKFMA-UHFFFAOYSA-N Phellodensin C N C20H20O7 372.1209 371.1138671 0.717798417 [M-H]- 5.661 0.521300748 2 C18 Phenylpropanoids and polyketides Flavonoids Flavans - - - - - - CC(C)(C1CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O)O LFOTZGWNITYXGY-CXRLMVSZSA-N lysophosphatidylmyoinositol N C27H53O12P 600.32747 599.320824 1.08937614 [M-H]- 11.449 0.659384975 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols - - - - - - CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O MXAFDFDAIFZFET-ZHPLLDBUSA-N 3-O-alpha-Mycarosylerythronolide B N C28H50O10 546.3404 545.333627 0.964594678 [M-H]- 6.48 0.561630691 2 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - C06630 map00522;map01130 - - CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)O)(C)O)C)C)O)C WWWXDCNRNMZGEN-UPOWUTDQSA-N Mosloflavanone N C17H16O6 316.09469 315.0878797 1.549368991 [M-H]- 5.585 0.55839749 2 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12140692 - COC1=C(C(=C2C(=O)CC(OC2=C1)(C3=CC=CC=C3)O)O)OC GDGDGXJBOLVFBL-KRWDZBQOSA-N (+)-Bornyl diphosphate N C10H20O7P2 314.06843 313.0601391 3.155152178 [M-H]- 5.084 0.536187475 2 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - HMDB0301814 C03190 map00902;map01062;map01100;map01110 - - CC1(C2CCC1(C(C2)OP(=O)(O)OP(=O)(O)O)C)C VZPAJODTZAAANV-WEDXCCLWSA-N ACTG toxin B N C21H32O4 348.23006 347.2228017 0.119750265 [M-H]- 7.524 0.840757771 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC(=CCC=C(C)C1CCC(C1CC2=C(C(CCC2=O)O)O)(C)O)C GGWQDOIRSAQRFH-AUWJEWJLSA-N 15-Acetoxyrudmollin N C17H24O5 308.16237 307.1549967 0.23789328 [M-H]- 6.698 0.54144526 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1CC2C(CC3(C1CCC3O)COC(=O)C)C(=C)C(=O)O2 YPJDNPTZPPPTEV-AZQFOKQKSA-N 2-Oxopimelate N C7H10O5 174.05282 173.0447959 4.159952042 [M-H]- 4.822 0.606100924 2 C18 Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives - - C16588 map00680;map01210;map01120 - - C(CCC(=O)O)CC(=O)C(=O)O HABHUTWTLGRDDU-UHFFFAOYSA-N LysoPE(20:4(8Z,11Z,14Z,17Z)/0:0) N C25H44NO7P 501.28554 500.2785385 0.595388179 [M-H]- 8.908 0.655760351 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011518 - - LMGP02050067 - CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O JPNPIRVRGLGTRE-YSKCIPFOSA-N Gephyronic acid N C26H48O8 488.33492 487.3280471 0.874609631 [M-H]- 6.054 0.719557735 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(CC(C)C(=O)C(C)(C)C(C(C)C(CC(=O)O)O)OC)C(C(C)(C(C(C)C=C(C)C)O)O)O QLGNJMNPBNKCBO-CBBMPAPCSA-N Sarcotin C N C25H34O4 398.24571 397.238461 0.127937017 [M-H]- 10.793 0.509423953 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1=C(C(OC1=O)CC(=CCCC(=CCCC(=CCCC2=COC=C2)C)C)C)O XLZQAXPNYWWSQS-PZHQUXCFSA-N (S)-ACPA N C8H10N2O5 214.05897 213.0513098 1.682574606 [M-H]- 4.067 0.63520482 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C13673 - - - CC1=C(C(=NO1)C(=O)O)CC(C(=O)O)N JDNMYUBSFDGCSX-YFKPBYRVSA-N Lanceolitol B4 N C28H52O12 580.34588 579.33948 1.550844681 [M-H]- 5.698 0.545671715 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CCCCCC(C)CCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O GGRCCPGVMYMGMZ-RMBWUOKYSA-N N-Methyl-N,4-dinitrosoaniline N C7H7N3O2 165.05383 164.0470589 3.204504761 [M-H]- 5.296 0.673059954 2 C18 Benzenoids Benzene and substituted derivatives Phenylhydrazines - - C19452 - - - CN(C1=CC=C(C=C1)N=O)N=O FMGUJLASXUBMOP-UHFFFAOYSA-N Amoenin N C15H22O6 298.14164 297.1344446 0.350917497 [M-H]- 5.436 0.511425247 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC(C)C1C2C(C3(C(C1C(=O)O2)(CC4C3(O4)CO)O)C)O CDAJMSZNJMJNKK-HKPBBABOSA-N Caledonixanthone E N C19H16O6 340.09469 339.0870326 1.050901527 [M-H]- 6.139 0.570204488 2 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - - - - - - CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C ZIEUXPKJRAAADX-UHFFFAOYSA-N 4-nitrophenylphosphobutanoyl-glycine N C12H15N2O8P 346.05661 345.0498057 1.432514016 [M-H]- 4.703 0.719005389 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O WLNKGRQBMNPVSJ-UHFFFAOYSA-N Paeciloquinone E N C20H16O7 368.08961 367.0824234 0.307965389 [M-H]- 6.237 0.516138192 2 C18 Benzenoids Anthracenes Anthraquinones - - - - - - CC12CCC(CO1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O VDUWMFOCSYSODX-SQFXPLBJSA-N (+)-Usararotenoid B N C19H16O8 372.08452 371.077654 1.166475109 [M-H]- 5.767 0.623988363 2 C18 Phenylpropanoids and polyketides Isoflavonoids Rotenoids - - - - - - COC1=C(C2=C(C=C1)C(=O)C3(C(O2)COC4=CC5=C(C=C43)OCO5)O)OC YCLLOJPGIQDROB-BEFAXECRSA-N phytosphingosine 1-phosphate N C18H40NO6P 397.25933 396.2518766 0.386224407 [M-H]- 8.633 0.731549564 2 C18 Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids - - - - LMSP01050003 - CCCCCCCCCCCCCCC(C(C(COP(=O)(O)O)N)O)O AYGOSKULTISFCW-KSZLIROESA-N Rossicasin B N C20H28O11 444.16317 443.1567709 2.028316862 [M-H]- 5.473 0.554039081 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=CC3=CC=C(C=C3)O)O)O)O)O)O)O YCTDNVHNLSTJIK-PSARBORFSA-N Ulmoside N C21H32O14 508.17921 507.1720627 0.300400851 [M-H]- 5.159 0.588991408 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O NOVFAHFRCMKDBE-WWPUYSJASA-N Angeloside N C15H24O9 348.14204 347.135425 1.967536009 [M-H]- 5.26 0.516018248 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C2C(C=COC2OC3C(C(C(C(O3)CO)O)O)O)C(C1O)O PVNCIZYCWIYOJP-DOPINODRSA-N Dentatin A N C21H32O9 428.20464 427.197445 0.245125756 [M-H]- 5.499 0.836345074 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1C(CC2C1C3C(C(C(=O)O3)C)C(CC2=C)O)OC4C(C(C(C(O4)CO)O)O)O FHJCIEPIVAMXRP-YXRSEMDCSA-N cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate N C8H10O4 170.05791 169.0499257 4.023663069 [M-H]- 0.529 0.529160328 2 C18 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives - - C06729 map00622;map01120;map01100;map01220 - - CC1=CC(C(C=C1)(C(=O)O)O)O KWQSYZVAOWYCNP-UHFFFAOYSA-N Isotanciloide N C15H20O6 296.12599 295.1187242 0.11551723 [M-H]- 5.449 0.677576873 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - [C@H]12[C@]([C@@](CC[C@@H]3[C@@H]1OC(=O)C3=C)(O)C)([C@@H]([C@@H]1[C@@]2(C)O1)O)O WXEQZOMYEYZFSK-NDENJLPYNA-N Dendroside D N C27H44O14 592.27311 591.2661078 0.502760941 [M-H]- 5.308 0.670442649 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1CCC2C1C3C(C3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)CCC2(COC5C(C(C(C(O5)CO)O)O)O)O LRLWNFCOLQJNHA-KNCJFJOOSA-N beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp N C18H33O19P 584.13537 583.1280091 0.104237879 [M-H]- 1.342 0.755393162 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - 46224575 C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)COP(=O)(O)O)O)O)O)O)O ZPRPEQRSDHTXEP-SJIFLGHSSA-N Actofunicone N C21H22O9 418.12639 417.1196974 1.452700101 [M-H]- 5.595 0.610700293 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC(CC1=CC(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC(=O)C VSHBHDIKPQHDHQ-NSHDSACASA-N 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone N C19H20O7 360.1209 359.1141711 1.585912073 [M-H]- 5.417 0.562727872 2 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12140458 - CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)O)C)O KBHNNERSMMYNCG-UHFFFAOYSA-N 3-Hydroxyphenylacetate N C8H8O3 152.04735 151.0391808 5.716874309 [M-H]- 0.538 0.876776382 2 C18 Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids - HMDB0000440 C05593 map01120;map00350;map00643;map00360 - - C1=CC(=CC(=C1)O)CC(=O)O FVMDYYGIDFPZAX-UHFFFAOYSA-N L-tyrosyl-L-valine N C14H20N2O4 280.14231 279.1350045 0.01949572 [M-H]- 5.091 0.683061311 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0029118 - - - - CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N OYOQKMOWUDVWCR-RYUDHWBXSA-N lysophosphatidic acid N C21H41O7P 436.25899 435.2517633 0.167999937 [M-H]- 10.17 0.906434235 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0007855 - - LMGP10050045 - CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O WRGQSWVCFNIUNZ-KTKRTIGZSA-N 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside N C24H28O11 492.16317 491.156577 1.436472254 [M-H]- 5.451 0.538798251 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12120326 - COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O SKEDPSLKNJWMAC-GQCTYLIASA-N H-Ile-Asn-OH N C10H19N3O4 245.13756 244.1303203 0.246089188 [M-H]- 5.127 0.635005294 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 59652-59-4 - - - - - CCC(C)C(C(=O)NC(CC(=O)N)C(=O)O)N HZYHBDVRCBDJJV-HAFWLYHUSA-N H-PHE-LEU-OH N C15H22N2O3 278.16304 277.1559944 0.9147248 [M-H]- 5.498 0.706959596 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N RFCVXVPWSPOMFJ-STQMWFEESA-N 5,9-epi-Penstemoside N C17H26O11 406.14751 405.1404776 0.658936853 [M-H]- 4.776 0.550082554 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O MLTZHVBDDNOQNM-RNLJPYGHSA-N Broussonetine X N C24H41NO9 487.27813 486.2713014 0.967476482 [M-H]- 6.1 0.729464259 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)OC3C(C(C(C(O3)CO)O)O)O XZKKUHFZPYQKNG-QZLVBEGRSA-N Paulownioside N C15H24O11 380.13187 379.1252013 1.660706415 [M-H]- 5.112 0.521821525 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - C1=COC(C2C1C(C(C2(CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O KZZZOJWMRBMLKD-DGRJUGGBSA-N Tephrowatsin A N C22H26O4 354.18311 353.1758164 0.018117366 [M-H]- 8.269 0.541069665 2 C18 Phenylpropanoids and polyketides Flavonoids Flavans - - C09970 - LMPK12020160 - CC(=CCC1=C2C(=C(C=C1OC)OC)C(CC(O2)C3=CC=CC=C3)O)C ADIMMCHZVYYGPW-MSOLQXFVSA-N 4'-Deoxykanokoside A N C21H32O11 460.19447 459.1879025 1.591779771 [M-H]- 5.216 0.551101963 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - - - - - - CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(CC(O4)CO)O)O MVGRLUFDUYUKBV-DSXUAXRVSA-N 1-heptadecanoyl-sn-glycero-3-phosphate N C20H41O7P 424.25899 423.2519812 0.686330208 [M-H]- 10.335 0.563373837 2 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - - - - LMGP10050036 44575057 CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O AXKVUJMUBAXXKG-LJQANCHMSA-N N-glycoloyl-D-glucosamine N C8H15NO7 237.08485 236.0771991 1.480105494 [M-H]- 1.412 0.695497297 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C(C1C(C(C(C(O1)O)NC(=O)CO)O)O)O KSWRTSFNOKOHBE-ZQLGFOCFSA-N Piptocarphin B N C22H28O9 436.17334 435.166837 1.827242211 [M-H]- 5.417 0.566398343 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - - - - - CC=C(C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)O)(C)O MQNMSVWAHXTXJT-DEKCZAFFSA-N 4-cholesten-7alpha,12alpha,26-triol-3-one N C27H44O4 432.32396 431.3164751 0.427727457 [M-H]- 8.739 0.66269467 2 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - HMDB0062400 - - LMST04030158 - CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)CO WOODKECARRKLJJ-DIJRFRLPSA-N 5,4'-Dihydroxy-6,7,8-trimethoxyflavanone N C18H18O7 346.10525 345.0985538 1.744436633 [M-H]- 5.556 0.501037543 2 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12140684 - COC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC TZVHQZKWRMUZBY-UHFFFAOYSA-N L-glycero-D-manno-Heptose N C7H14O7 210.07396 209.0660826 2.748427897 [M-H]- 1.412 0.955940737 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C21043 - - - C(C(C1C(C(C(C(O1)O)O)O)O)O)O BGWQRWREUZVRGI-OLLRPPRZSA-N Pentadecanal N C15H30O 226.22966 225.2220563 1.342484217 [M-H]- 9.479 0.671924419 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty aldehydes 11/9/2765 HMDB0031078 C01948 - LMFA06000083 - CCCCCCCCCCCCCCC=O XGQJZNCFDLXSIJ-UHFFFAOYSA-N Leu-Ala-Gly N C11H21N3O4 259.15321 258.1460348 0.48162497 [M-H]- 5.112 0.687922882 2 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC(C(=O)NC(C)C(=O)NCC(=O)O)N WNGVUZWBXZKQES-YUMQZZPRSA-N (8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate N C18H30O4 310.21441 309.2074193 0.99713474 [M-H]- 7.081 0.813834185 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - - C20704 - - - CCC=CCC=CCC(C=CCCCCCCC(=O)O)OO PTYXOLTZOUXIKI-ZLXVQWIVSA-N 9(S)-HPODE N C18H32O4 312.23006 311.2230661 0.980504478 [M-H]- 7.031 0.763087147 2 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - HMDB0006940 C14827 map00591;map01100 LMFA02000012 - CCCCCC=CC=CC(CCCCCCCC(=O)O)OO JGUNZIWGNMQSBM-UINYOVNOSA-N benzyl acuminose N C18H26O10 402.1526 401.1455268 0.563879261 [M-H]- 5.332 0.608615029 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O NJMQSVWMCODQIP-FQXXIRCGSA-N Oleoylglycerone phosphate N C21H39O7P 434.24334 433.2360347 0.012295392 [M-H]- 9.389 0.979385448 2 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - C03630 - - - CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)COP(=O)(O)O YZKFNNQAEBNCEN-KTKRTIGZSA-N Atractyloside B N C21H38O10 450.2465 449.2397652 1.255376142 [M-H]- 5.634 0.606910646 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - C17859 - - - CC1(C2CC(CCC(C2CC1O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O ZQIOVWYOYSNXID-PSWNBIAJSA-N Cryptocaryol E N C28H52O7 500.37131 499.364156 0.291734028 [M-H]- 10.318 0.798809557 2 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - CCCCCCCCCCCCCCCC(CC(CC(CC(CC1C(C=CC(=O)O1)O)O)O)O)O CVJWXRNBYKUGQI-AIFRIFMOSA-N cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene N C11H12O2 176.08373 175.0757315 3.966923463 [M-H]- 5.595 0.523562634 2 C18 Benzenoids Naphthalenes - - - C14102 map00626;map01120 - - CC1=CC2=C(C=CC(C2O)O)C=C1 ISBMHLUJIIODOL-WDEREUQCSA-N Validoxylamine A N C14H25NO8 335.15802 334.1510481 0.978857528 [M-H]- 5.488 0.887444261 2 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 82309-75-9 - C17700 map00525;map01130 - - C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO YCJYNBLLJHFIIW-MBABXGOBSA-N Clauslactone N N C20H22O7 374.13655 373.1295829 0.889757894 [M-H]- 5.66 0.91535968 2 C18 Phenylpropanoids and polyketides Coumarins and derivatives - - - - - - - CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)CC3CC(C(=O)O3)(C)O WIKPBGTZLCOVAL-MXVWIBPMSA-N 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol N C20H26O2 298.19328 297.1863318 1.179753269 [M-H]- 8.333 0.692442907 2 C18 Benzenoids Phenanthrenes and derivatives - - - C15142 - - - CC12CCC3=C(C1CCCC2O)CCC4=C3C=CC(=C4)OC NVNOGUBWHDSNGO-UFYCRDLUSA-N 10-Dehydrogardenoside N C17H22O11 402.11622 401.1091543 0.582692787 [M-H]- 5.184 0.570478121 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - COC(=O)C1=COC(C2C1C=CC2(C=O)O)OC3C(C(C(C(O3)CO)O)O)O KUPAPVWGAYWLHS-MJUVBZGXSA-N 8,10-Dihydroxy-2,6,10-trimethyl-2,6,11-dodecatrien-4-one N C15H24O3 252.17255 251.1652631 0.051790942 [M-H]- 6.824 0.589717936 2 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC(=CC(=O)CC(=CC(CC(C)(C=C)O)O)C)C QUHAGGBURLHHIO-KOJAKUIZSA-N N-Acetylnorloline N C9H14N2O2 182.10553 181.0976644 3.105946536 [M-H]- 4.96 0.536853804 2 C18 Alkaloids and derivatives Loline alkaloids and derivatives - - - - - - - CC(=O)NC1C2CN3C1C(O2)CC3 BWGXNGORZPWYGZ-UYXSQOIJSA-N 2-Hydroxyphytanic acid N C20H40O3 328.29774 327.2904984 0.17776579 [M-H]- 11.174 0.792706448 2 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - HMDB0061666 - - LMPR0104010011 - CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O CGKMKXBKVBXUGK-UHFFFAOYSA-N 7,3',4'-Trihydroxy-5-methoxy-6-C-methylflavanone 7-O-glucoside N C23H26O11 478.14751 477.1408645 1.368848266 [M-H]- 5.41 0.649510991 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12140558 - CC1=C(C=C2C(=C1OC)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O DYRNKQIDEAXXHP-UHFFFAOYSA-N Agehoustin B N C22H24O9 432.14203 431.1350874 0.827045166 [M-H]- 5.605 0.572643083 2 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12111286 - COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OC CNWLLDUECPZGHJ-UHFFFAOYSA-N Kunzeaphlogin A N C23H34O14 534.19486 533.1877455 0.34716206 [M-H]- 5.382 0.536033509 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC(C)CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O GADZSCBSWAWYOJ-AYFBIXLLSA-N D-Glucose 6-sulfate N C6H12O9S 260.02021 259.0132983 1.493255082 [M-H]- 1.302 0.809369909 2 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C02827 - - - C(C1C(C(C(C(O1)O)O)O)O)OS(=O)(=O)O OKUVUONOJCDUJY-GASJEMHNSA-N Phellatin N C26H30O12 534.17373 533.1667804 0.65598086 [M-H]- 5.468 0.525359981 2 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12111709 - CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O BQLZQPGWNVTIHR-AWGWVDLJSA-N 3',4'-Dihydrooxepino-6'-hydroxybutein N C20H18O6 354.11034 353.1030276 0.034954111 [M-H]- 6.894 0.627912285 2 C18 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones - - - - LMPK12120270 - CC1=CCC2=C(C=C(C(=C2O)C(=O)C=CC3=CC(=C(C=C3)O)O)O)OC1 JNDKJNCDJCKGNJ-QPJJXVBHSA-N Steperoxide A N C14H22O4 254.15181 253.1445573 0.18600261 [M-H]- 5.894 0.598899346 2 C18 Organoheterocyclic compounds Dioxanes 1,2-dioxanes - - - - - 56598742 CC1(CCC(=O)C2(C13CCC(C(C3)OO2)O)C)C QYJVCFQEMCWLHS-GZZJDILISA-N Penstemonoside N C17H26O10 390.1526 389.1455784 0.713456681 [M-H]- 5.123 0.600664459 2 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O MTMCJGRBRGDLOQ-QUYPTVEMSA-N N-Hydroxypipecolic acid N C6H11NO3 145.07389 144.0656407 6.54378974 [M-H]- 4.677 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 115819-92-6 - - - - - C1CCN(C(C1)C(=O)O)O SEWARTPIJFHCRP-UHFFFAOYSA-N Telocinobufagin N C24H34O5 402.24063 401.233542 0.527030482 [M-H]- 7.692 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 472-26-4 HMDB0258793 C17072 - LMST01130025 - CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O PBSOJKPTQWWJJD-ZBDZJSKLSA-N Deoxyarbutin N C11H14O3 194.0943 253.1081423 0.29753051 [M+CH3COOH-H]- 6.193 - 3 C18 Benzenoids Phenols 4-alkoxyphenols 53936-56-4 - - - - 11745519 C1CCOC(C1)OC2=CC=C(C=C2)O GFBCWCDNXDKFRH-UHFFFAOYSA-N Ilexgenin A N C30H46O6 502.32944 483.3117231 0.165397654 [M-H-H2O]- 8.004 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids 108524-94-3 HMDB0253399 - - - 13857524 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O UIEGOKVPCRANSU-UHFFFAOYSA-N ascaroside C3 N C9H16O6 220.09469 219.0870743 1.434597582 [M-H]- 5.181 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 1086696-26-5 - - - LMFA13040005 - CC1C(CC(C(O1)OCCC(=O)O)O)O RYYMJVGKZLQYPG-YYWONIAYSA-N 2-hydroxy-4-(methylthio)butanoate N C10H18CaO6S2 338.01707 383.0149867 0.838141423 [M+HCOOH-H]- 5.96 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 4857-44-7 HMDB0037115 - - - - CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2] ABRVDWASZFDIEH-UHFFFAOYSA-L 24-Epicastasterone N C28H48O5 464.35018 463.3430819 0.434798544 [M-H]- 9.899 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 72050-71-6 HMDB0301789 - - - - CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O VYUIKSFYFRVQLF-QONPFPPSSA-N Castanospermine N C8H15NO4 189.10011 234.0981773 0.70187837 [M+HCOOH-H]- 3.488 - 3 C18 Organoheterocyclic compounds Indolizidines - 79831-76-8 HMDB0249700 C02256 - - 2592 OC1CCN2CC(O)C(O)C(O)C12 JDVVGAQPNNXQDW-UHFFFAOYSA-N Di-O-methyldemethoxycurcumin N C22H22O5 366.14673 365.1403751 2.581126714 [M-H]- 7.965 - 3 C18 Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids 824951-60-2 - - - - - COC1=CC=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC)OC FTMVHEMEBLBNPN-LUZURFALSA-N Barlerin N C19H28O12 448.15808 493.1565207 0.537180936 [M+HCOOH-H]- 4.855 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 57420-46-9 - - - - - CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C ARFRZOLTIRQFCI-NGQYDJQZSA-N Alisol A 24-acetate N C32H52O6 532.37639 577.3748615 0.510042974 [M+HCOOH-H]- 10.224 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids 18674-16-3 HMDB0260413 - - - 76336194 CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1 WXHUQVMHWUQNTG-UHFFFAOYSA-N Fructo-oligosaccharide DP9/GF8 N C54H92O46 1476.48599 1475.477919 0.521998255 [M-H]- 1.479 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 143625-74-5 - - - - - C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)CO)O)O)O)O DBAJKYHMJYXYGC-RVHNGVBJSA-N Gymnemagenin N C30H50O6 506.36074 505.3539876 1.081472724 [M-H]- 11.01 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids 22467-07-8 - - - - - CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C VKJLHZZPVLQJKG-ABHKXHSUSA-N Lucideric acid A N C27H38O6 458.26684 439.2490662 0.057202042 [M-H-H2O]- 9.47 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids 95311-94-7 HMDB0037611 - - - - CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C INIPQDKLXQHEAJ-NCQSLMINSA-N Rosarin N C20H28O10 428.16825 473.1668537 0.942930231 [M+HCOOH-H]- 5.395 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 84954-93-8 - - - - - C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O IEBFEMIXXHIISM-YZOUKVLTSA-N Isomalt N C12H24O11 344.13187 325.1148716 2.329410577 [M-H-H2O]- 4.919 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 64519-82-0 HMDB0029911 - - - - OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O SERLAGPUMNYUCK-UHFFFAOYSA-N N-Arachidonylglycine N C22H35NO3 361.26169 360.254612 0.614526032 [M-H]- 7.563 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 179113-91-8 HMDB0005096 - - LMFA08020003 5283389 CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)NCC(O)=O YLEARPUNMCCKMP-DOFZRALJSA-N Mevalonic acid N C6H12O4 148.07356 147.065368 6.024038694 [M-H]- 5.221 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 17817-88-8 HMDB0000227 C00418 map01100;map01062;map01110;map00900;map01060;map01130;map04216;map01070 LMFA01050352 439230 C[C@@](O)(CCO)CC(O)=O KJTLQQUUPVSXIM-ZCFIWIBFSA-N Nicotinamide riboside N C11H15N2O5+ 255.0981 299.0889543 1.89849906 [M+HCOOH-H]- 4.597 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 23111-00-4 HMDB0000855 C03150 map00760 - 439924 C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N JLEBZPBDRKPWTD-TURQNECASA-O Dihydroconiferyl alcohol N C10H14O3 182.0943 241.1080917 0.594916436 [M+CH3COOH-H]- 5.746 - 3 C18 Benzenoids Phenols Methoxyphenols 2305-13-7 HMDB0303757 C10448 - - - COC1=CC(CCCO)=CC=C1O MWOMNLDJNQWJMK-UHFFFAOYSA-N Isofraxidin N C11H10O5 222.05282 221.0453369 0.824362032 [M-H]- 0.538 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 486-21-5 HMDB0253642 C17480 - - 5318565 COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O HOEVRHHMDJKUMZ-UHFFFAOYSA-N Phenylalanylalanine N C12H16N2O3 236.11609 235.1087087 0.34433423 [M-H]- 5.26 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 3918-87-4 HMDB0028988 - - - 5488196 C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O MIDZLCFIAINOQN-WPRPVWTQSA-N N-Desmethyl Clomipramine N C18H21ClN2 300.13933 359.1534466 0.721606405 [M+CH3COOH-H]- 10.564 - 3 C18 Organoheterocyclic compounds Benzazepines Dibenzazepines 29854-14-6 HMDB0060947 - - - 622606 CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 VPIXQGUBUKFLRF-UHFFFAOYSA-N Threonic acid N C4H8O5 136.03717 135.0302969 3.13777264 [M-H]- 2.134 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 7306-96-9 HMDB0000943 C01620 map00053 - 5460407 OC[C@H](O)[C@@H](O)C(O)=O JPIJQSOTBSSVTP-STHAYSLISA-N trans-urocanate N C6H6N2O2 138.04293 137.0346435 7.146340033 [M-H]- 4.665 - 3 C18 Organoheterocyclic compounds Azoles Imidazoles 104-98-3 HMDB0000301 C00785 map00340;map01100 - 736715 OC(=O)C=CC1=CNC=N1 LOIYMIARKYCTBW-OWOJBTEDSA-N 2-Amino-2-deoxy-D-gluconate N C6H13NO6 195.07429 194.066463 2.701438037 [M-H]- 1.293 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 3646-68-2 HMDB0250755 C03752 map00030;map02060;map01120 - 235915 NC(C(O)C(O)C(O)CO)C(O)=O UFYKDFXCZBTLOO-UHFFFAOYSA-N 7,8-Dihydroneopterin N C9H13N5O4 255.09676 236.0784096 2.157715621 [M-H-H2O]- 6.099 - 3 C18 Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives 1218-98-0 HMDB0002275 C04874 map00790;map01100 - 65074 NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)CO)N1 YQIFAMYNGGOTFB-XINAWCOVSA-N 3-Methyluridine N C10H14N2O6 258.08519 303.0834345 0.172611613 [M+HCOOH-H]- 4.695 - 3 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 2140-69-4 HMDB0004813 - - - 316991 CN1C(=O)C=CN(C2OC(CO)C(O)C2O)C1=O UTQUILVPBZEHTK-UHFFFAOYSA-N 5-Hydroxymethylcytidine N C10H15N3O6 273.09609 272.0889302 0.513494865 [M-H]- 5.161 - 3 C18 Nucleosides, nucleotides, and analogues Pyrimidine nucleosides - 19235-17-7 - - - - 14367004 C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)CO NFEXJLMYXXIWPI-JXOAFFINSA-N Phenylalanylvaline N C14H20N2O3 264.14739 263.1402957 0.778724617 [M-H]- 5.342 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 3918-90-9 HMDB0029008 - - - 7359121 CC(C)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O IEHDJWSAXBGJIP-RYUDHWBXSA-N 23-Nordeoxycholic acid N C23H38O4 378.27701 377.269761 0.134909994 [M-H]- 8.525 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 53608-86-9 HMDB0304947 - - LMST04060020 314374 CC(CC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C PLRQOCVIINWCFA-UHFFFAOYSA-N Hexadecanoic acid N C16H32O2 256.24023 301.2383547 0.29384519 [M+HCOOH-H]- 10.398 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 57-10-3 HMDB0000220 C00249 map00073;map01100;map00062;map00071;map01040;map01212;map01060;map00061 LMFA01010001 985 CCCCCCCCCCCCCCCC(O)=O IPCSVZSSVZVIGE-UHFFFAOYSA-N 3-Methylhistidine N C7H11N3O2 169.08513 168.0770471 4.629961079 [M-H]- 1.243 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 368-16-1 HMDB0000479 C01152 - - 64969 [H][C@](N)(CC1=CN=CN1C)C(O)=O JDHILDINMRGULE-LURJTMIESA-N Perfluorohexanoic acid N C6HF11O2 313.98009 312.9733872 1.901879594 [M-H]- 6.183 - 3 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 307-24-4 HMDB0256324 - - - - OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F PXUULQAPEKKVAH-UHFFFAOYSA-N p-Coumaric acid sulfate N C9H8O6S 244.00416 242.9969895 0.530927038 [M-H]- 5.202 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids 151481-49-1 HMDB0125166 - - - 6070438 OC(=O)C=CC1=CC=C(OS(O)(=O)=O)C=C1 OYDCCWNLILCHDJ-ZZXKWVIFSA-N (3-Chlorophenyl)hydrazonomalononitrile N C9H5ClN4 204.02027 203.0125154 2.22839435 [M-H]- 5.884 - 3 C18 Benzenoids Benzene and substituted derivatives Phenylhydrazines - HMDB0249720 C11164 - - 2603 ClC1=CC=CC(NN=C(C#N)C#N)=C1 UGTJLJZQQFGTJD-UHFFFAOYSA-N Uralenneoside N C12H14O8 286.06887 285.0618383 0.937845481 [M-H]- 5.375 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 143986-30-5 HMDB0041272 - - - 53462251 OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O VWQASRWQZBVNEI-UHFFFAOYSA-N beta-D-Xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-D-fucose N C17H30O13 442.16864 441.1617848 1.006005901 [M-H]- 5.019 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0041225 - - - 91859160 [H][C@]1(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])C(O)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O UQYIWBRIELHTMI-MHHRBAHSSA-N 3-Methylcatechol 2-sulfate N C7H8O5S 204.00925 203.0016739 1.353157001 [M-H]- 2.933 - 3 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates - HMDB0240663 - - - - CC1=CC=CC(O)=C1OS(O)(=O)=O TZVUCGJSHGKWCJ-UHFFFAOYSA-N 8-Hydroxynevirapine glucuronide N C21H22N4O8 458.14377 457.1359195 1.201656593 [M-H]- 5.365 - 3 C18 Benzenoids Naphthalenes - - HMDB0061130 - - - 131770039 CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1 IVZWGLRSSHUFTI-WCYOCWRHSA-N D-4'-Phosphopantothenate N C9H18NO8P 299.07701 298.069715 0.016607067 [M-H]- 4.025 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 5875-50-3 HMDB0001016 C03492 map00770;map00410;map01100 - 41635 CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O XHFVGHPGDLDEQO-ZETCQYMHSA-N 4'-O-Methylkievitone N C21H22O6 370.14164 369.1346194 0.754799954 [M-H]- 5.465 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Isoflavans - HMDB0038114 - - LMPK12050486 44257389 COC1=CC(O)=C(C=C1)C1COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O UWWHTKLNJDNLDI-UHFFFAOYSA-N 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl N C16H12N2O4 296.07971 295.0719022 1.715159752 [M-H]- 5.813 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles - HMDB0029301 - - - 21590181 OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2 UHYVKNUCMCSKMR-UHFFFAOYSA-N 5,5-Diphenylbarbituric acid N C16H12N2O3 280.08479 279.0769103 2.069639669 [M-H]- 6.361 - 3 C18 Benzenoids Benzene and substituted derivatives Diphenylmethanes - HMDB0246852 - - - 46484 O=C1NC(=O)C(C(=O)N1)(C1=CC=CC=C1)C1=CC=CC=C1 IKVPZYAOGOJTLK-UHFFFAOYSA-N Estriol 3-sulfate N C18H24O6S 368.12936 367.1229839 2.509664193 [M-H]- 5.475 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids - HMDB0251977 - - - - CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O ZORQMBLUMWNJEQ-UHFFFAOYSA-N PA(16:0/18:1(12Z)-O(9S,10R)) N C37H69O9P 688.46792 687.461082 0.671071798 [M-H]- 11.727 - 3 C18 - - - - HMDB0263322 - - - - [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCC1OC1CC=C/CCCCC AYYLMSCIFDNZFW-DUQRCAMMSA-N 2-Amino-5-phosphonopentanoic acid N C5H12NO5P 197.04531 196.0373844 3.174711223 [M-H]- 5.132 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0247376 C13734 - - - NC(CCCP(O)(O)=O)C(O)=O VOROEQBFPPIACJ-UHFFFAOYSA-N Glycerol 1-(5-hydroxydodecanoate) N C15H30O5 290.20932 289.2022885 0.925050946 [M-H]- 5.868 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 26446-32-2 HMDB0040168 - - - 175553 CCCCCCCC(O)CCCC(=O)OCC(O)CO KCEQGTJBAICOKH-UHFFFAOYSA-N Midodrine N C12H18N2O4 254.12666 253.1194151 0.216737488 [M-H]- 5.111 - 3 C18 Benzenoids Benzene and substituted derivatives Methoxybenzenes 133163-28-7 HMDB0014356 C07890 - - 4195 COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 PTKSEFOSCHHMPD-UHFFFAOYSA-N Cymorcin diglucoside N C22H34O12 490.20503 489.1973793 0.715482728 [M-H]- 5.35 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0039386 - - - 131752626 CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1 STVIMSVCYHRGIY-UHFFFAOYSA-N (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol N C15H16N2O3 272.11609 271.1090217 0.851329802 [M-H]- 6.05 - 3 C18 Alkaloids and derivatives Harmala alkaloids - 220345-69-7 HMDB0035191 - - - 15394713 OCC(O)CC(O)C1=NC=CC2=C1NC1=C2C=CC=C1 YPOORAFYDFLOBZ-UHFFFAOYSA-N Propyl 1-(propylsulfinyl)propyl disulfide N C9H20OS3 240.06763 239.0594385 3.713627422 [M-H]- 1.958 - 3 C18 Organosulfur compounds Sulfoxides - - HMDB0033071 - - - 85752107 CCCSSC(CC)S(=O)CCC NIBWKLISDHVING-UHFFFAOYSA-N Sulforaphane-cysteine-glycine N C11H21N3O4S3 355.06942 354.0612092 2.565219562 [M-H]- 1.592 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0240559 - - - 66551435 CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O XXNFGCPBPYXDGU-UHFFFAOYSA-N 1-Naphthalenesulfonyl chloride N C10H7ClO2S 225.98553 224.9790973 3.837702268 [M-H]- 5.893 - 3 C18 Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives 85-46-1 HMDB0243956 - - - 66560 ClS(=O)(=O)C1=CC=CC2=CC=CC=C12 DASJFYAPNPUBGG-UHFFFAOYSA-N N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole N C14H19N2O7P 358.09299 357.0857695 0.221945855 [M-H]- 1.418 - 3 C18 Nucleosides, nucleotides, and analogues Benzimidazole ribonucleosides and ribonucleotides - - HMDB0003882 C04778 - - 444941 CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O ZMRGXEJKZPRBPJ-SYQHCUMBSA-N 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside N C15H22O8 330.13147 329.1232857 2.678714086 [M-H]- 5.664 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0038304 - - - 85366474 OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1 HGKIWLYFVQJOOO-UHFFFAOYSA-N 1-Phenyl-2-decanoylamino-3-morpholino-1-propanol N C23H38N2O3 390.28824 389.2811888 0.637453122 [M-H]- 7.402 - 3 C18 Organic nitrogen compounds Organonitrogen compounds Amines - HMDB0247335 - - - 3129 CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)C1=CC=CC=C1 UYNCFCUHRNOSCN-UHFFFAOYSA-N Cysteinyl-Methionine N C8H16N2O3S2 252.06024 251.0536935 2.989254573 [M-H]- 5.714 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0028781 - - - 16657136 CSCCC(NC(=O)C(N)CS)C(O)=O OOULJWDSSVOMHX-UHFFFAOYSA-N 6-Caffeoylsucrose N C21H28O14 504.14791 503.1410724 0.917274462 [M-H]- 5.243 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0035486 - - - 131751779 OCC1OC(CO)(OC2OC(COC(=O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O UZUDNVXQOKQTDO-DUXPYHPUSA-N lysine phosphoester N C6H15N2O5P 226.07186 225.0643862 0.768867939 [M-H]- 5.243 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0254265 - - - 76500745 NCCCCC(N)C(=O)OP(O)(O)=O UGPVGRMTKQLUNS-UHFFFAOYSA-N 4-Methylumbelliferyl phosphate N C10H9O6P 256.01368 255.0057876 2.313829456 [M-H]- 6.063 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives - 4/5/3368 HMDB0246521 - - - - CC1=CC(=O)OC2=C1C=CC(OP(O)(O)=O)=C2 BCHIXGBGRHLSBE-UHFFFAOYSA-N 1-Iodopentane N C5H11I 197.99055 196.9836495 2.017996334 [M-H]- 5.899 - 3 C18 Organohalogen compounds Organoiodides - 628-17-1 HMDB0243909 - - - 12335 CCCCCI BLXSFCHWMBESKV-UHFFFAOYSA-N LysoPS(18:1(9Z)/0:0) N C24H46NO9P 523.29102 522.2841096 0.744536761 [M-H]- 9.648 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines 89319-60-8 HMDB0240603 - - LMGP03050001 - CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O JZWNYZVVZXZRRH-YFKVPUFHSA-N Asparaginyl-Tryptophan N C15H18N4O4 318.13281 317.1248197 2.169974835 [M-H]- 5.259 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0028742 - - - 18218187 NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O RGGVDKVXLBOLNS-UHFFFAOYSA-N Homovanillic acid 4-glucuronide N C15H18O10 358.09 357.0830346 0.934513985 [M-H]- 5.29 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0240526 - - - 122372628 [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O CXBMXYMXMRBMJY-DKBOKBLXSA-N 5alpha-Pregnan-3alpha,20beta-diol disulfate N C21H36O8S2 480.18516 479.1775614 0.621863928 [M-H]- 5.053 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids - HMDB0240582 - - - 99600203 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@@H](C)OS(O)(=O)=O LSQGWMYMIHQKSA-HZCKZVNYSA-N Hemiariensin N C22H24O7 400.1522 399.1446171 0.707062015 [M-H]- 5.25 - 3 C18 Lignans, neolignans and related compounds Dibenzylbutane lignans - 112448-60-9 HMDB0029869 - - - 13939341 CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1 ZSECDNBADLTTJC-UHFFFAOYSA-N 4-(4-Methylcyclohexyl)-4-oxobutanoic acid N C11H18O3 198.1256 197.1178654 2.193448737 [M-H]- 5.788 - 3 C18 Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives - HMDB0253742 - - - 6919096 CC1CCC(CC1)C(=O)CCC(O)=O JOWMTYWOBJALGB-UHFFFAOYSA-N Vemlidy N C21H29N6O5P 476.19371 475.1871127 1.475724505 [M-H]- 7.505 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0251727 - - - 72370618 CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC1=CC=CC=C1 LDEKQSIMHVQZJK-UHFFFAOYSA-N Meropenem N C17H25N3O5S 383.15149 382.1442058 0.041260649 [M-H]- 5.097 - 3 C18 Organoheterocyclic compounds Lactams Beta lactams 119478-56-7 HMDB0014898 - - - 441130 [H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] DMJNNHOOLUXYBV-PQTSNVLCSA-N Avenin N C6H14NO5P 211.06096 210.0531545 2.395193772 [M-H]- 5.376 - 3 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0248738 - - - 95924 COP(=O)(NC(=O)OC(C)C)OC XXRYFVCIMARHRS-UHFFFAOYSA-N Rutacultin N C16H18O4 274.12051 273.1133349 0.455646037 [M-H]- 6.363 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives - 31526-60-0 HMDB0034132 - - - 182049 COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C IPLJDPYEDULBAK-UHFFFAOYSA-N 3-Hydroxy-4-butanolide N C10H16O8 264.08452 263.0775571 1.276399658 [M-H]- 5.131 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 211107-44-7 HMDB0034681 - - - 72569818 OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O MQEPWBMWFIVRPS-UHFFFAOYSA-N Ilicifolinoside A N C11H20O7 264.1209 263.1138343 0.886962247 [M-H]- 5.255 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0041186 - - - 131753062 CC(COC1OC(CO)C(O)C(O)C1O)=CCO CCMAOVDWTXGECN-KXFIGUGUSA-N Benzofuran isophthalate N C16H8O5 280.03717 279.0297175 0.544629622 [M-H]- 5.24 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - HMDB0249014 - - - 129654330 O=C1OC2=C(OC(=O)C3=CC1=CC=C3)C1=CC=CC=C1O2 QBZIQORRGWYVRK-UHFFFAOYSA-N 2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one N C10H11NO6 241.05864 240.0512916 0.200914985 [M-H]- 5.192 - 3 C18 Organoheterocyclic compounds Benzoxazines Benzoxazinones 67467-45-2 HMDB0037548 - - - 14893473 COC1=C(OC)C=C2N(O)C(=O)C(O)OC2=C1 VVCAIBZWJDJGJQ-UHFFFAOYSA-N Sapidolide A N C14H18O5 266.11543 265.1083353 0.771371919 [M-H]- 6.791 - 3 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones 182191-87-3 HMDB0041582 - - - 85214158 CC12C3CCC1(O)C1C(C=C)C(OC1=O)C2(O)OC3 OZRZMHKATMSFPV-UHFFFAOYSA-N 2-(4-Methoxyphenyl)ethyl hydrogen sulfate N C9H12O5S 232.04055 231.0331732 0.330848384 [M-H]- 11.874 - 3 C18 Benzenoids Phenols Tyrosols and derivatives - HMDB0304915 - - - 88463799 COC1=CC=C(CCOS(O)(=O)=O)C=C1 LIEMNMRUKMNDIT-UHFFFAOYSA-N 14,19-Dihydroaspidospermatine N C21H28N2O2 340.21508 339.2077147 0.19196931 [M-H]- 10.602 - 3 C18 Alkaloids and derivatives Strychnos alkaloids - - HMDB0030359 - - - 131751006 CCC1C2N3CCC22C(CC1CC3)N(C(C)=O)C1=C2C=CC=C1OC KNCZYJAUVPNGON-UHFFFAOYSA-N LysoPA(20:3(8Z,11Z,14Z)/0:0) N C23H41O7P 460.25899 459.2519635 0.59422252 [M-H]- 9.225 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0114759 - - - 87978475 CCCCCC=C/CC=C/CC=C/CCCCCCC(=O)OCC(O)COP(O)(O)=O LZSKMXWVALYCLG-QNEBEIHSSA-N 2-Propenyl 1-(propylsulfinyl)propyl disulfide N C9H18OS3 238.05198 237.0442898 1.639263248 [M-H]- 5.024 - 3 C18 Organosulfur compounds Sulfoxides - - HMDB0036375 - - - 131751980 CCCS(=O)C(CC)SSCC=C KMCDWQRCCFTFPU-UHFFFAOYSA-N 3,4-Dimethylthiophene N C6H8S 112.03467 111.0269372 3.863133707 [M-H]- 2.448 - 3 C18 Organoheterocyclic compounds Heteroaromatic compounds - 632-15-5 HMDB0032980 - - - 79089 CC1=CSC=C1C GPSFYJDZKSRMKZ-UHFFFAOYSA-N Heptadecanal N C17H34O 254.26096 253.2536242 0.140976354 [M-H]- 10.335 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty aldehydes 629-90-3 HMDB0031039 - - LMFA06000097 71552 CCCCCCCCCCCCCCCCC=O PIYDVAYKYBWPPY-UHFFFAOYSA-N CPA(18:2(9Z,12Z)/0:0) N C21H37O6P 416.23278 415.2255571 0.18514721 [M-H]- 9.828 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives - HMDB0007007 - - - 53477947 CCCCCC=C/CC=C/CCCCCCCC(=O)OCC1COP(O)(=O)O1 AZRMIMGGEACCGU-HZJYTTRNSA-N 3-Methoxy-4-Hydroxyphenylglycol sulfate N C9H12O7S 264.03038 263.0232101 0.492841354 [M-H]- 5.282 - 3 C18 Benzenoids Phenols Methoxyphenols 71324-20-4 HMDB0003332 - - - 3035420 COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O SBKADJXSGGTEPN-UHFFFAOYSA-N 4-Fluoro-2-(trifluoromethyl)phenylacetic acid N C9H6F4O2 222.03039 221.0235582 2.108588577 [M-H]- 5.572 - 3 C18 Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes 195447-80-4 HMDB0244849 - - - 2737592 OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F BMUFUJMVNODTAD-UHFFFAOYSA-N 4-Methyldibenzothiophene N C13H10S 198.05032 197.0425695 2.274490362 [M-H]- 5.515 - 3 C18 Organoheterocyclic compounds Benzothiophenes Dibenzothiophenes 7372-88-5 HMDB0040164 - - - 30364 CC1=C2SC3=CC=CC=C3C2=CC=C1 NICUQYHIOMMFGV-UHFFFAOYSA-N 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid N C10H19NO5 233.12632 232.1188868 0.571339427 [M-H]- 5.023 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0246316 - - - 2527 CC(C)(CO)C(O)C(=O)NCCCC(O)=O SBBDHANTMHIRGW-UHFFFAOYSA-N N-Palmitoyl phenylalanine N C25H41NO3 403.30864 402.3013289 0.027611456 [M-H]- 10.175 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0062339 - - LMFA08020091 181534 [H][C@@](CC1=CC=CC=C1)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O BAHIJPSQSKWCJX-QHCPKHFHSA-N Glyceryl 5-hydroxydecanoate N C13H26O5 262.17802 261.170967 0.942226278 [M-H]- 5.628 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 26446-31-1 HMDB0032297 - - - 5463954 CCCCCC(O)CCCC(=O)OCC(O)CO ILJDYMFZBMWGGZ-UHFFFAOYSA-N Agar N C14H24O9 336.14204 335.1351466 1.20969945 [M-H]- 4.944 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 9002-18-0 HMDB0248056 - - - 76645041 COC1C(O)C(CO)OC(OC2C3COC2C(O)C(C)O3)C1O GYYDPBCUIJTIBM-UHFFFAOYSA-N 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione N C13H16O4 236.10486 235.0974105 0.633227092 [M-H]- 6.036 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0248526 - - - 2748618 O=C1CCCC(=O)C1CC1C(=O)CCCC1=O ILUMEPMGPCKGHH-UHFFFAOYSA-N N-Gluconyl ethanolamine N C8H17NO7 239.1005 238.0930572 0.597228358 [M-H]- 1.288 - 3 C18 Organic nitrogen compounds Organonitrogen compounds Amines 686298-93-1 HMDB0032293 - - - 226311 OCCNC(=O)C(O)C(O)C(O)C(O)CO DTMUKVUZNZJFNO-UHFFFAOYSA-N Musanolone C N C19H14O4 306.08921 305.0822238 1.025302025 [M-H]- 6.236 - 3 C18 Benzenoids Naphthalenes Phenylnaphthalenes - HMDB0037111 - - - 10804574 OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1 HQIRTAPJDZWJHS-UHFFFAOYSA-N Desethylchloroquine N C16H22ClN3 291.15022 290.1433579 1.503901635 [M-H]- 6.477 - 3 C18 Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives 1476-52-4 HMDB0041870 - - - 95478 CCNCCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 MCYUUUTUAAGOOT-UHFFFAOYSA-N N-(1-Deoxy-1-fructosyl)tyrosine N C15H21NO8 343.12672 342.120024 1.760336304 [M-H]- 5.387 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 34393-22-1 HMDB0037845 - - - 131752248 OC[C@H]1OC(O)(CN[C@@H](CC2=CC=C(O)C=C2)C(O)=O)[C@@H](O)[C@@H]1O QLJKHQIODQKMNW-VJDSNFAGSA-N Propyl 1-(propylthio)propyl disulfide N C9H20S3 224.07271 223.0644872 4.118378628 [M-H]- 4.792 - 3 C18 Organosulfur compounds Organic disulfides Dialkyldisulfides 126876-27-5 HMDB0033040 - - - 528859 CCCSSC(CC)SCCC NPIXBDUKSDQMKL-UHFFFAOYSA-N Gingerglycolipid B N C33H58O14 678.38266 677.375776 0.613257178 [M-H]- 8.696 - 3 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 88168-90-5 HMDB0041094 - - LMGL04010023 131753023 CCCCCC=C/CC=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O UHISGSDYAIIBMO-HZJYTTRNSA-N 6-n-Propyluracil N C7H10N2O2 154.07423 153.0659749 6.198882779 [M-H]- 1.993 - 3 C18 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives - HMDB0247095 - - - 96188 CCCC1=CC(=O)NC(=O)N1 IMUTYIOWQFQGIC-UHFFFAOYSA-N sorbitol 3-phosphate N C6H15O9P 262.04537 261.0375533 1.971678053 [M-H]- 5.631 - 3 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0062530 - - - 129544 [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO RSCVCIHYYQHRMQ-JGWLITMVSA-N Isopropyl-beta-D-thiogalactopyranoside N C9H18O5S 238.0875 237.0806386 1.842381452 [M-H]- 1.41 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 367-93-1 HMDB0253575 - - - 552632 CC(C)SC1OC(CO)C(O)C(O)C1O BPHPUYQFMNQIOC-UHFFFAOYSA-N 3,5-Dihydroxyergosta-7,22-dien-6-one N C28H44O3 428.32904 427.3215557 0.430163708 [M-H]- 9.919 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids - HMDB0031953 - - - 6293947 CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3CCC12C KAIVGEVOBNIWLR-BQYQJAHWSA-N 2-Phenylethyl beta-D-glucopyranoside N C14H20O6 284.12599 283.1186927 0.009635672 [M-H]- 5.625 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 18997-54-1 HMDB0029819 - - - 468284 OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O MLRIJUWUQTVDQE-UHFFFAOYSA-N LysoPC(0:0/16:0) N C24H50NO7P 495.33249 494.3254662 0.557644749 [M-H]- 10.115 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 66757-27-5 HMDB0240262 - - LMGP01050074 15061532 CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C NEGQHKSYEYVFTD-HSZRJFAPSA-N Crosatoside B N C20H30O11 446.17881 445.1718992 0.87219244 [M-H]- 5.515 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 139742-28-2 HMDB0039253 - - - 131752590 CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O BMZAMCOQJLZXCY-UHFFFAOYSA-N 2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one N C8H6N2O2S 194.015 193.0080677 1.895215669 [M-H]- 5.831 - 3 C18 Organoheterocyclic compounds Thienopyrimidines - 123495-11-4 HMDB0244476 - - - 129981 O=C1N2CCOC2=NC2=C1SC=C2 BJAJDJDODCWPNS-UHFFFAOYSA-N 1,10-Bis(carboxymethylthio)decane N C14H26O4S2 322.12725 321.1194988 1.400693654 [M-H]- 5.07 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives - HMDB0244052 - - - 161757 OC(=O)CSCCCCCCCCCCSCC(O)=O YGPHOWJPGUHNSY-UHFFFAOYSA-N (-)-Dioxibrassinin N C11H12N2O2S2 268.03402 267.0257643 3.565778501 [M-H]- 5.934 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 133761-64-5 HMDB0038634 - - - 11807698 CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2 DXLDPLVGKCAHPY-UHFFFAOYSA-N Maltodextrin N (C12H22O11)n 684.23243 683.225286 0.227963124 [M-H]- 1.447 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 9050-36-6 HMDB0037138 C00897 - - 439341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O GUBGYTABKSRVRQ-ASMJPISFSA-N 1,4-Dihydroxy-2-naphthoic acid N C11H8O4 204.04226 203.0344831 2.337295455 [M-H]- 0.555 - 3 C18 Benzenoids Naphthalenes Naphthalenecarboxylic acids and derivatives 31519-22-9 HMDB0244212 C03657 map00130;map01100;map01110 - 671 OC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1 VOJUXHHACRXLTD-UHFFFAOYSA-N Anabaseine N C10H12N2 160.10005 159.0919035 5.287206388 [M-H]- 5.24 - 3 C18 Organoheterocyclic compounds Pyridines and derivatives Hydropyridines - HMDB0248374 C16906 - - 18985 C1CCC(=NC1)C1=CN=CC=C1 AUBPMADJYNSPOA-UHFFFAOYSA-N 4-Methoxyindoxyl sulfate N C9H11NO5S 245.03579 244.0284731 0.069008442 [M-H]- 5.341 - 3 C18 - - - - HMDB0304935 - - - - COC1=CC2=C(NCC2OS(O)(=O)=O)C=C1 IBLCRTNVHXHBPT-UHFFFAOYSA-N 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid N C13H12N2O4 260.07971 259.0726594 0.958776327 [M-H]- 5.443 - 3 C18 Alkaloids and derivatives Harmala alkaloids - 59132-30-8 HMDB0032102 - - - 151564 OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O ZWMZDKZTZLGVRQ-UHFFFAOYSA-N Ixocarpanolide N C28H40O6 472.28249 471.2752002 0.021498413 [M-H]- 9.274 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 108157-59-1 HMDB0033899 - - - 14605184 CC1CC(OC(=O)C1C)C(C)(O)C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C MLMDWCVFKUVZGH-UHFFFAOYSA-N (3beta,24xi)-Cycloartane-3,24,25-triol N C30H52O3 460.39165 459.384407 0.12370717 [M-H]- 9.659 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives 110044-47-8 HMDB0035998 - - - 14314548 CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C BKRIPHYESIGPJC-UHFFFAOYSA-N LysoPE(0:0/20:1(11Z)) N C25H50NO7P 507.33249 506.3250621 0.252174181 [M-H]- 9.833 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011482 - - LMGP02050046 53480931 [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=C/CCCCCCCC DGAUETYRWFLGRT-OPSAWKISSA-N Fluanisone N C21H25FN2O2 356.19001 355.1821682 1.521129326 [M-H]- 7.879 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 1480-19-9 HMDB0252320 - - - 15139 COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 IRYFCWPNDIUQOW-UHFFFAOYSA-N LysoPE(0:0/20:0) N C25H52NO7P 509.34814 508.3407077 0.259705847 [M-H]- 10.58 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011481 - - LMGP02050045 53480930 [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC QEQAJJJSRGAOOG-XMMPIXPASA-N 1,5-Dibutyl methyl hydroxycitrate N C15H26O8 334.16277 333.1557505 0.839555523 [M-H]- 5.85 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - HMDB0040461 - - - 9974117 CCCCOC(=O)CC(O)(C(O)C(=O)OCCCC)C(=O)OC JRMBFEKUMNWOIE-UHFFFAOYSA-N Hydroxyprolyl-Threonine N C9H16N2O5 232.10592 231.0984474 0.743766432 [M-H]- 4.892 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0028873 - - - 61158058 CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O HBWOJLKKRRLNRN-UHFFFAOYSA-N (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside N C16H30O9 366.18899 365.1819415 0.686741537 [M-H]- 5.566 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 402593-84-4 HMDB0039976 - - - 85402711 CC(O)(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1 OUUOFMUQJUUKQQ-UHFFFAOYSA-N (R)-1-O-b-D-glucopyranosyl-1,3-octanediol N C14H28O7 308.1835 307.1763697 0.550625845 [M-H]- 5.184 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 120727-21-1 HMDB0029362 - - - 14213498 CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O PDTNYXYWXDHHEM-UHFFFAOYSA-N Coriandrone A N C16H20O5 292.13108 291.1239043 0.425430625 [M-H]- 0.544 - 3 C18 Organoheterocyclic compounds Benzopyrans 2-benzopyrans 139906-03-9 HMDB0037774 - - - 131752231 COC1=C2CC(OC2=C2C(=O)OC(C)CC2=C1)C(C)(C)O QBALHQFWXZYTDM-UHFFFAOYSA-N Ethanone, 1-(4-butylphenyl)- N C12H16O 176.12011 175.1121711 3.627759107 [M-H]- 5.654 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0246227 - - - 123470 CCCCC1=CC=C(C=C1)C(C)=O MQESVSITPLILCO-UHFFFAOYSA-N 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine N C8H12N6O2 224.10217 223.0948261 0.195965835 [M-H]- 6.035 - 3 C18 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives - HMDB0246998 - - - 94588 NC1=NC2=C(N=CN2COCCO)C(N)=N1 CSMCRCLIPQDIKB-UHFFFAOYSA-N Phenylmethanethiol N C7H8S 124.03467 123.0270838 2.307526202 [M-H]- 0.575 - 3 C18 Benzenoids Benzene and substituted derivatives - 100-53-8 HMDB0029633 - - - 7509 SCC1=CC=CC=C1 UENWRTRMUIOCKN-UHFFFAOYSA-N Di-phosphofructose N C6H14O12P2 339.99605 338.9885054 0.71933101 [M-H]- 6.268 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0251116 - - - 21872893 OCC(O)C(O)C(OP(O)(O)=O)C(=O)COP(O)(O)=O QHXJJAVTMZGTSF-UHFFFAOYSA-N Pristanoylglycine N C21H41NO3 355.30864 354.3012229 0.329629035 [M-H]- 9.967 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - HMDB0013303 - - - 53481664 CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O ILSMDNVBZYGMDG-UHFFFAOYSA-N (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan N C19H24O7 364.1522 363.145162 0.719546668 [M-H]- 6.001 - 3 C18 Lignans, neolignans and related compounds - - 62137-27-3 HMDB0040324 - - - 187917 COC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1 KMYQEVOSRSCASE-UHFFFAOYSA-N Humilixanthin N C14H18N2O7 326.1114 325.1031786 2.825331589 [M-H]- 7.935 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 111534-70-4 HMDB0039123 C08548 - - - OCCCC(N=CC=C1CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O RVPIQBBRHBAQKG-UMBPYZIISA-N fluorobenzoylpropionic acid N C10H8F2O3 214.04415 213.0377606 4.25444331 [M-H]- 5.289 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 84313-94-0 HMDB0060951 - - - 2758337 OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1 GYDFFFKCUNUZEL-UHFFFAOYSA-N Zeanoside B N C16H17NO9 367.09033 366.0837922 2.076265177 [M-H]- 5.02 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 113202-67-8 HMDB0038844 - - - 13988326 OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O GRKTWUMXBYWXNZ-UHFFFAOYSA-N 1-(3-Methylbutanoyl)-6-apiosylglucose N C16H28O11 396.16316 395.156082 0.56033425 [M-H]- 5.26 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 467242-31-5 HMDB0039953 - - - 74029760 CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O ZIEQNJFDWXPCBV-UHFFFAOYSA-N 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid N C25H22N2O2 382.16813 381.1600475 2.047480241 [M-H]- 5.048 - 3 C18 Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines - HMDB0252947 - - - - OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1 WVSBGSNVCDAMCF-UHFFFAOYSA-N 10,20-Dihydroxyeicosanoic acid N C20H40O4 344.29266 343.2854274 0.195630395 [M-H]- 8.268 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 120727-26-6 HMDB0031923 - - - 14259007 OCCCCCCCCCCC(O)CCCCCCCCC(O)=O RIIQXYZWFWMFSB-UHFFFAOYSA-N Cappariloside A N C16H18N2O6 334.11649 333.109615 1.272059915 [M-H]- 5.517 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 229483-41-4 HMDB0034937 - - - 72761836 OCC1OC(OC2=CC=CC3=C2C(CC#N)=CN3)C(O)C(O)C1O ZVFUTZQNUQUJLW-UHFFFAOYSA-N Hexafluoroisopropanol N C3H2F6O 168.00098 166.9934751 1.219639374 [M-H]- 0.527 - 3 C18 Organohalogen compounds Halohydrins Fluorohydrins 38701-74-5 HMDB0060648 - - - 13529 OC(C(F)(F)F)C(F)(F)F BYEAHWXPCBROCE-UHFFFAOYSA-N Corchoionoside B N C19H28O9 400.17334 399.1663638 0.809187271 [M-H]- 5.644 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 189344-54-5 HMDB0030975 - - - 131751110 CC1=CC(=O)CC(C)(C)C1(O)C=CC(=O)COC1OC(CO)C(O)C(O)C1O FUXBESIRIBMOMU-SNAWJCMRSA-N {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid N C12H14O7S 302.04603 301.0393687 2.114729652 [M-H]- 5.308 - 3 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates - HMDB0127769 - - - 131834093 COC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1 FYRRHCSCZYSADR-UHFFFAOYSA-N Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] N C22H40O13 512.24689 511.2398325 0.473362698 [M-H]- 5.436 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0038738 - - - 73981596 CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O QAIPLYVRKVVKMO-UHFFFAOYSA-N 3,3'-Dichlorobenzidine N C12H10Cl2N2 252.0221 251.0146854 0.454656711 [M-H]- 5.544 - 3 C18 Benzenoids Benzene and substituted derivatives Biphenyls and derivatives 91-94-1 HMDB0245999 C19225 - - - NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1 HUWXDEQWWKGHRV-UHFFFAOYSA-N Promethazine sulfoxide N C17H20N2OS 300.12963 299.1231456 2.717555944 [M-H]- 5.152 - 3 C18 Organoheterocyclic compounds Benzothiazines Phenothiazines 7640-51-9 HMDB0247377 - - - - CC(CN1C2=CC=CC=C2S(=O)C2=CC=CC=C12)N(C)C OWTCLFIFAFHQIX-UHFFFAOYSA-N Hpmpa N C9H14N5O5P 303.07326 302.0663203 1.188713914 [M-H]- 3.513 - 3 C18 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives - HMDB0253216 - - - 6335162 NC1=NC=NC2=C1N=CN2CC(CO)OCP(O)(O)=O FRPXSOOHWNMLPH-UHFFFAOYSA-N 2,3-Butanediol apiosylglucoside N C15H28O11 384.16316 383.1564495 1.534560982 [M-H]- 4.924 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0033063 - - - 85267368 CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O IXOASERJLNPXSS-UHFFFAOYSA-N 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol N C28H46O3 430.3447 429.3378122 0.957818909 [M-H]- 9.857 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids - HMDB0062386 - - LMST01010228 44263318 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C(O)=O)[C@]1([H])CC3 RODBXVVNKJCWQR-GSQAGGHASA-N 2-Methoxynaphthalene N C11H10O 158.07316 157.0650772 4.951950242 [M-H]- 5.594 - 3 C18 Benzenoids Naphthalenes - 93-04-9 HMDB0032861 - - - 7119 COC1=CC2=C(C=CC=C2)C=C1 LUZDYPLAQQGJEA-UHFFFAOYSA-N 2-Methyl-4-propyl-1,3-oxathiane N C8H16OS 160.09219 159.0847888 0.63205265 [M-H]- 5.272 - 3 C18 Organoheterocyclic compounds Oxathianes - 67715-80-4 HMDB0031572 - - - 101010 CCCC1CCOC(C)S1 GKGOLPMYJJXRGD-UHFFFAOYSA-N PA(18:1(9Z)-O(12,13)/18:2(9Z,11Z)) N C39H69O9P 712.46792 711.4614874 1.21745988 [M-H]- 10.611 - 3 C18 - - - - HMDB0263948 - - - - [H][C@@](COC(=O)CCCCCCCC=C/CC1OC1CCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCC=C/C=CCCCCCC YKZMZLNGSZMNAS-DMSCTKDQSA-N 1-Iodoheptane N C7H15I 226.02185 225.0149064 1.576931363 [M-H]- 5.96 - 3 C18 Organohalogen compounds Organoiodides - 4282-40-0 HMDB0243907 - - - 20274 CCCCCCCI LMHCYRULPLGEEZ-UHFFFAOYSA-N Coumestan N C15H8O3 236.04735 235.0394393 2.587212578 [M-H]- 5.677 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Coumestans - HMDB0250498 - - - 638309 O=C1OC2=CC=CC=C2C2=C1C1=CC=CC=C1O2 JBIZUYWOIKFETJ-UHFFFAOYSA-N Metomidate N C13H14N2O2 230.10553 229.098123 0.465121268 [M-H]- 5.176 - 3 C18 Organoheterocyclic compounds Azoles Imidazoles 5377-20-8 HMDB0254679 - - - - COC(=O)C1=CN=CN1C(C)C1=CC=CC=C1 FHFZEKYDSVTYLL-UHFFFAOYSA-N beta-Phenylethanol beta-D-rutinoside N C20H30O10 430.1839 429.1767855 0.431312202 [M-H]- 5.404 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0303058 - - - - C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O OKUGUNDXBGUFPA-OCGSKHJZSA-N 5,6-Dimethoxysterigmatocystin N C20H16O8 384.08452 383.0775133 0.76365036 [M-H]- 5.335 - 3 C18 Phenylpropanoids and polyketides Sterigmatocystins - 65176-75-2 HMDB0030592 - - - 5284386 COC1=CC2=C(C3C=COC3O2)C2=C1C(=O)C1=C(O2)C(OC)=C(OC)C=C1O RSPJLZQIZABVSE-UHFFFAOYSA-N M-Terphenyl N C18H14 230.10955 229.1021717 0.340136661 [M-H]- 1.988 - 3 C18 Benzenoids Benzene and substituted derivatives Terphenyls 92-06-8 HMDB0244175 - - - 7076 C1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1 YJTKZCDBKVTVBY-UHFFFAOYSA-N 4,6-O-Ethylidene-D-glucose N C8H14O6 206.07904 205.0712869 2.198860869 [M-H]- 4.725 - 3 C18 Organoheterocyclic compounds Dioxanes 1,3-dioxanes - HMDB0246615 - - - 18534704 CC1OCC(O)C(O1)C(O)C(O)C=O CYJNDOQNVXFIJC-UHFFFAOYSA-N Falimint N C11H14N2O4 238.09536 237.0878276 0.976254258 [M-H]- 4.776 - 3 C18 Benzenoids Benzene and substituted derivatives Nitrobenzenes 553-20-8 HMDB0040988 - - - 68377 CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O OPTZOXDYEFIPJZ-UHFFFAOYSA-N Piperic acid N C12H10O4 218.05791 217.050169 2.02219188 [M-H]- 0.562 - 3 C18 Organoheterocyclic compounds Benzodioxoles - 5285-18-7 HMDB0033779 - - - 13001421 OC(=O)C=CC=C/C1=CC2=C(OCO2)C=C1 RHBGITBPARBDPH-HSFFGMMNSA-N Fenthion oxon N C10H15O4PS 262.04287 261.035656 0.328110606 [M-H]- 5.788 - 3 C18 Benzenoids Benzene and substituted derivatives Phenoxy compounds - HMDB0252225 - - - 23046 COP(=O)(OC)OC1=CC(C)=C(SC)C=C1 ZNRZGJAHNMGWQN-UHFFFAOYSA-N 3,7-Dimethyl-5-octene-1,7-diol 1-glucoside N C16H30O7 334.19916 333.1920446 0.552277328 [M-H]- 5.289 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0034771 - - - 131751622 CC(CCOC1OC(CO)C(O)C(O)C1O)CC=CC(C)(C)O ZCDKJIRLFSPIQI-QPJJXVBHSA-N 2,4-Dimethoxyquinazoline N C10H10N2O2 190.07423 189.0664047 2.763606697 [M-H]- 5.46 - 3 C18 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines - HMDB0245454 - - - 4206565 COC1=NC2=CC=CC=C2C(OC)=N1 RVZMPNMUBCAPQO-UHFFFAOYSA-N Bufadienolide N C24H34O2 354.25588 353.2484627 0.331085852 [M-H]- 9.821 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones - HMDB0249427 C16921 - - 12358887 CC12CCC3C(CCC4CCCCC34C)C1CCC2C1=COC(=O)C=C1 YBPMPRDOWHIVNA-UHFFFAOYSA-N Tyrosyl-Proline N C14H18N2O4 278.12666 277.119782 1.517285326 [M-H]- 5.024 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0029113 - - - 13055260 NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O VNYDHJARLHNEGA-UHFFFAOYSA-N (S)-3-Octanol glucoside N C14H28O6 292.18859 291.1816697 1.299438493 [M-H]- 5.384 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 129742-31-0 HMDB0032958 - - - 22269604 CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O UZTJHMFXKSHSMS-UHFFFAOYSA-N LysoPE(20:2(11Z,14Z)/0:0) N C25H48NO7P 505.31684 504.3097147 0.345762261 [M-H]- 9.216 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011513 - - LMGP02050021 52925140 [H][C@@](O)(COC(=O)CCCCCCCCCC=C/CC=C/CCCCC)COP(O)(=O)OCCN QJHRNPQXCMXOOH-XBJNFHHOSA-N LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) N C27H44NO7P 525.28554 524.2781992 0.077639442 [M-H]- 8.842 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011526 - - LMGP02050013 52925132 [H][C@@](O)(COC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC)COP(O)(=O)OCCN XEVRBOQZSXWGQO-PAUXXPOVSA-N L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid N C12H12N2O2 216.08988 215.0824034 0.817378204 [M-H]- 5.429 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Pyridoindoles 42438-90-4 HMDB0035665 - - - 98285 OC(=O)C1CC2=C(CN1)NC1=CC=CC=C21 FSNCEEGOMTYXKY-UHFFFAOYSA-N 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one N C8H12O6 204.06339 203.0559205 0.830581076 [M-H]- 5.184 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 76663-30-4 HMDB0041031 - - - - COC1=C(O)CC(O)(CO)C(O)C1=O OPIUUJWCOWMEJN-UHFFFAOYSA-N Desmethylxanthohumol N C20H20O5 340.13108 339.1238283 0.142049018 [M-H]- 5.452 - 3 C18 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 115063-39-3 HMDB0030610 C16416 map00941 - 6443339 CC(C)=CCC1=C(O)C(C(=O)C=CC2=CC=C(O)C=C2)=C(O)C=C1O FUSADYLVRMROPL-UXBLZVDNSA-N 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose N C17H28O15 472.14283 471.1354833 0.098903609 [M-H]- 1.448 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 10365-86-3 HMDB0039742 - - - 78382737 COC1C(O)C(O)C(OC2C(O)C(O)COC2OC2COC(O)C(O)C2O)OC1C(O)=O XZGRJCXNJVJWKJ-UHFFFAOYSA-N Phlorin N C12H16O8 288.08452 287.0772866 0.231346849 [M-H]- 5.17 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 28217-60-9 HMDB0035589 - - - 12314169 OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O WXTPOHDTGNYFSB-UHFFFAOYSA-N Isomaltoside N C14H26O10 354.1526 353.1459446 1.820097918 [M-H]- 4.897 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0253660 - - - 13889162 COC1OC(CCC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O NZZFEUNDIKEEJZ-UHFFFAOYSA-N Methyl 6-O-galloyl-beta-D-glucopyranoside N C14H18O10 346.09 345.0829414 0.697581863 [M-H]- 5.174 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 88647-06-7 HMDB0039354 - - - 78385296 COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O FNCIIGZVDLRIDE-UHFFFAOYSA-N N-Linoleoyl Glutamine N C23H40N2O4 408.29881 407.2915377 0.067964648 [M-H]- 8.727 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0241975 - - - 124027581 CCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(O)=O HDRFYISWHFCNJB-UHFFFAOYSA-N N-Undecylbenzenesulfonic acid N C17H28O3S 312.17592 311.1677478 2.794056262 [M-H]- 6.351 - 3 C18 Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 50854-94-9 HMDB0032549 - - - 38222 CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O UCDCOJNNUVYFKJ-UHFFFAOYSA-N Dibenzothiophene N C12H8S 184.03467 183.0268441 2.857490461 [M-H]- 3.668 - 3 C18 Organoheterocyclic compounds Benzothiophenes Dibenzothiophenes 132-65-0 HMDB0251165 C20125 - - 3023 S1C2=C(C=CC=C2)C2=C1C=CC=C2 IYYZUPMFVPLQIF-UHFFFAOYSA-N Triethylene glycol dimethacrylate N C14H22O6 286.14164 285.1346549 1.100577165 [M-H]- 5.37 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 109-16-0 HMDB0244334 - - - 7979 CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C HWSSEYVMGDIFMH-UHFFFAOYSA-N 5,6-Dihydroxyprostaglandin F1a N C20H36O7 388.24611 387.2392325 1.088307167 [M-H]- 5.925 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids 11000-26-3 HMDB0012109 C06475 - - 6439819 CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(O)=O SAAOVBGAFHJPIF-NYNACFBQSA-N Fluorescamine N C17H10O4 278.05791 277.0509069 1.067716653 [M-H]- 1.312 - 3 C18 Organoheterocyclic compounds Benzofurans Benzofuranones 38183-12-9 HMDB0252357 - - - 37927 O=C1OC2(OC=C(C2=O)C2=CC=CC=C2)C2=CC=CC=C12 ZFKJVJIDPQDDFY-UHFFFAOYSA-N N-Palmitoyltaurine N C18H37NO4S 363.24433 362.2372048 0.481198828 [M-H]- 9.724 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty amides 83982-06-3 HMDB0240594 - - LMFA08020080 14504290 CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O LPDJCYFKKSLKRO-UHFFFAOYSA-N 3-(4-Methyl-3-pentenyl)thiophene N C10H14S 166.08162 165.0742764 0.26274253 [M-H]- 4.991 - 3 C18 Organoheterocyclic compounds Heteroaromatic compounds - 62469-65-2 HMDB0038183 - - - 566107 CC(C)=CCCC1=CSC=C1 UAGFAMQTBLSQSU-UHFFFAOYSA-N LysoPE(0:0/20:3(5Z,8Z,11Z)) N C25H46NO7P 503.30119 502.2940271 0.272440081 [M-H]- 8.68 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011485 - - LMGP02050049 53480934 [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCC=C/CC=C/CC=C/CCCCCCCC FJDVENKXPUIXRG-WMTBOZPISA-N LysoPE(0:0/22:2(13Z,16Z)) N C27H52NO7P 533.34814 532.3411483 0.578093108 [M-H]- 10.135 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - HMDB0011492 - - LMGP02050056 53480941 [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=C/CC=C/CCCCC KZPDUKAMWGOSFG-IPQYAGCOSA-N Pergolide N C19H26N2S 314.18167 313.1748607 1.561678659 [M-H]- 8.464 - 3 C18 Organoheterocyclic compounds Quinolines and derivatives Indoloquinolines 66104-22-1 HMDB0015317 C07425 - - 47811 [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC YEHCICAEULNIGD-MZMPZRCHSA-N N-Linoleoyl Valine N C23H41NO3 379.30864 378.3013036 0.096029031 [M-H]- 9.626 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0241988 - - LMFA08020121 75955262 CCCCCC=CCC=CCCCCCCCC(=O)NC(C(C)C)C(O)=O OBXMQPZPFUXHDL-UHFFFAOYSA-N Diethyl 4-aminobenzylphosphonate N C11H18NO3P 243.10243 242.0946222 2.088961476 [M-H]- 1.312 - 3 C18 Benzenoids Benzene and substituted derivatives Aniline and substituted anilines 20074-79-7 HMDB0251236 - - - 88358 CCOP(=O)(CC1=CC=C(N)C=C1)OCC ZVAYUUUQOCPZCZ-UHFFFAOYSA-N Methyl 3-[(diethoxyphosphorothioyl)oxy]but-2-enoate N C9H17O5PS 268.05343 267.0461424 0.046315986 [M-H]- 5.694 - 3 C18 Organic acids and derivatives Organic thiophosphoric acids and derivatives Thiophosphoric acid esters - HMDB0250562 - - - - CCOP(=S)(OCC)OC(C)=CC(=O)OC IPDDIRXDRFQIQW-UHFFFAOYSA-N 1-(4-Methoxyphenyl)-1-penten-3-one N C12H14O2 190.09938 189.091539 2.845827567 [M-H]- 5.311 - 3 C18 Benzenoids Phenol ethers Anisoles 104-27-8 HMDB0030905 - - - 5803450 CCC(=O)C=CC1=CC=C(OC)C=C1 SLDQOBRACOQXGE-QPJJXVBHSA-N Decarbamoylsaxitoxin N C9H16N6O3 256.12839 255.1214793 1.519949202 [M-H]- 6.671 - 3 C18 Phenylpropanoids and polyketides Saxitoxins, gonyautoxins, and derivatives - 58911-04-9 HMDB0038319 C20021 - - 14917396 OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12 VRRIYZJUSNMZMP-UHFFFAOYSA-N Imirestat N C15H8F2N2O2 286.05538 285.0475492 1.855632644 [M-H]- 5.073 - 3 C18 Benzenoids Fluorenes - 89391-50-4 HMDB0253435 - - - 65673 FC1=CC2=C(C=C1)C1=C(C=C(F)C=C1)C21NC(=O)NC1=O QCCHBHSAIQIQGO-UHFFFAOYSA-N Coriandrone B N C16H20O5 292.13108 291.1236904 0.30673118 [M-H]- 6.116 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 139906-04-0 HMDB0037775 - - - 131752232 COC1=C2CC(O)C(C)(C)OC2=C2C(=O)OC(C)CC2=C1 BWHXOOBBSCGLBC-UHFFFAOYSA-N Nabilone N C24H36O3 372.26644 371.259076 0.172053014 [M-H]- 8.52 - 3 C18 Organoheterocyclic compounds Naphthopyrans Naphthopyranones 51022-71-0 HMDB0014629 - - - 5284592 [H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC GECBBEABIDMGGL-RTBURBONSA-N Valylasparagine N C9H17N3O4 231.12191 230.1145405 0.300563387 [M-H]- 3.121 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 66170-00-1 HMDB0029122 - - - 7020200 CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O WITCOKQIPFWQQD-FSPLSTOPSA-N 1-Hydroxy-2-(N-acetylcysteinyl)-3-butene N C9H15NO4S 233.07218 232.0648876 0.032820811 [M-H]- 5.103 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0244631 - - - 3547512 CC(=O)NC(CSC(CO)C=C)C(O)=O CVFXMLXLNNEEJM-UHFFFAOYSA-N Lenalidomide N C13H13N3O3 259.09569 258.0887681 1.459494135 [M-H]- 5.015 - 3 C18 Organoheterocyclic compounds Isoindoles and derivatives Isoindolines 191732-72-6 HMDB0014623 - - - - NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O GOTYRUGSSMKFNF-UHFFFAOYSA-N 6-Ketomyristic acid N C14H26O3 242.1882 241.1808603 0.164108396 [M-H]- 7.117 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 1619-89-2 HMDB0030982 - - LMFA01060100 454063 CCCCCCCCC(=O)CCCCC(O)=O FCMLVMXRWKFUTG-UHFFFAOYSA-N 16-HDoHE N C22H32O3 344.23514 343.2276329 0.601721907 [M-H]- 7.983 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - HMDB0060047 - - - 131769806 CCC=C/C=CC(O)CC=C/CC=C/CC=C/CC=C/CCC(O)=O CSXQXWHAGLIFIH-OMFYHICESA-N Ethyl 4-(acetylthio)butyrate N C8H14O3S 190.06637 189.0592324 0.854477596 [M-H]- 1.901 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters 104228-51-5 HMDB0032259 - - LMFA07010866 54048924 CCOC(=O)CCCSC(C)=O AKUUBUQNHOTPHG-UHFFFAOYSA-N Hexanethioic acid S-propyl ester N C9H18OS 174.10784 173.1005611 0.121401041 [M-H]- 5.546 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 2432-78-2 HMDB0039466 - - - 538678 CCCCCC(=O)SCCC XWEXGRZJPGGXCY-UHFFFAOYSA-N L-enantiomer N C12H18O6 258.11034 257.1031083 0.264637039 [M-H]- 5.419 - 3 C18 Organoheterocyclic compounds Dioxolopyrans - - HMDB0253884 - - - 4229821 CC1(C)OC2COC3(COC(C)(C)O3)C(=O)C2O1 IVWWFWFVSWOTLP-UHFFFAOYSA-N Cepharadione B N C19H15NO4 321.10011 320.0920848 2.258363315 [M-H]- 2.547 - 3 C18 Alkaloids and derivatives Aporphines 4,5-dioxoaporphines 55610-02-1 HMDB0030391 - - - 189151 COC1=C(OC)C2=C3C(=CC4=CC=CC=C24)N(C)C(=O)C(=O)C3=C1 AFKGBLKLNRDQFN-UHFFFAOYSA-N DHAP(10:0) N C13H25O7P 324.13379 323.1255548 2.885374456 [M-H]- 5.48 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0011675 - - - 53481023 CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O DWBYHKXQHTVKTE-UHFFFAOYSA-N (x)-1,2-Propanediol 1-O-b-D-glucopyranoside N C9H18O7 238.10525 237.0977 1.049812144 [M-H]- 5.073 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0033065 - - - 21225084 CC(O)COC1OC(CO)C(O)C(O)C1O AJLVEHFNMNRXNI-UHFFFAOYSA-N 19-Hydroxycinnzeylanol 19-glucoside N C26H42O13 562.26255 561.2557538 0.896024581 [M-H]- 5.658 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - HMDB0036856 - - - 131752068 CC(COC1OC(CO)C(O)C(O)C1O)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C JDXUGCGESVBRHW-UHFFFAOYSA-N 2-C-methyl-D-erythritol-4-phosphate N C5H13O7P 216.03989 215.0323466 1.126515839 [M-H]- 1.319 - 3 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - HMDB0304061 C11434 - - 443198 [H][C@@](O)(COP(O)(O)=O)[C@@](C)(O)CO XMWHRVNVKDKBRG-UHNVWZDZSA-N Zizybeoside II N C25H38O16 594.21599 593.2092174 0.887602276 [M-H]- 5.209 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 81417-79-0 HMDB0034955 C17565 - - 73156985 OCC1OC(OC2C(O)C(CO)OC(OCC3=CC=CC=C3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O BEDWWZCYHCGAKV-UHFFFAOYSA-N (+)-Quebrachidine N C21H24N2O3 352.17869 351.1706361 2.140597317 [M-H]- 7.547 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 21641-60-1 HMDB0030390 - - - 5884740 COC(=O)C12[C@@H]3CC4(C(NC5=CC=CC=C45)[C@@H]4CC1C(CN34)=C/C)[C@@H]2O RLUORQGMBKDXPO-CFAUMIGUSA-N Nobiletin N C21H22O8 402.13147 401.1243054 0.336684978 [M-H]- 5.628 - 3 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 478-01-3 HMDB0029540 C10112 - LMPK12111468 72344 COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC MRIAQLRQZPPODS-UHFFFAOYSA-N Lyciumoside III N C32H56O13 648.37209 647.3656412 1.312901294 [M-H]- 6.167 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - HMDB0039553 - - - 131752673 CC(CCC=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C OZHKUJVWCFTHRG-IDXRHMDNSA-N Isoferulic acid 3-sulfate N C10H10O7S 274.01473 273.0079825 2.016192991 [M-H]- 5.225 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - HMDB0041748 - - - 71749556 [H]C(=C([H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O DCMKMHVTKFJMAU-HWKANZROSA-N Carboxyphosphamide N C7H15Cl2N2O4P 292.01465 291.0074957 0.499017176 [M-H]- 5.789 - 3 C18 Organic nitrogen compounds Organonitrogen compounds Nitrogen mustard compounds - HMDB0060449 C07646 map00982 - 31515 NP(=O)(OCCC(O)=O)N(CCCl)CCCl QLAKAJLYYGOZQL-UHFFFAOYSA-N Lepidiumterpenyl ester N C23H42O4 382.30831 381.300973 0.096668053 [M-H]- 9.173 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 255833-57-9 HMDB0036865 - - - 11794320 CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C PASMASQJCDKBJK-UHFFFAOYSA-N 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol N C15H16N2O2 256.12118 255.1137062 0.678585883 [M-H]- 5.598 - 3 C18 Alkaloids and derivatives Harmala alkaloids - 220345-68-6 HMDB0035193 - - - 15394712 OCCCC(O)C1=NC=CC2=C1NC1=C2C=CC=C1 SPYBYBYFMPTBMD-UHFFFAOYSA-N N-Palmitoyl Threonine N C20H39NO4 357.28791 356.2805939 0.045167728 [M-H]- 9.413 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0241933 - - LMFA08020107 14239841 CCCCCCCCCCCCCCCC(=O)NC(C(C)O)C(O)=O JOIXCEREMHWULC-UHFFFAOYSA-N alpha-Carboxy-delta-decalactone N C11H18O4 214.12051 213.1129237 1.3373131 [M-H]- 5.595 - 3 C18 Organoheterocyclic compounds Lactones Delta valerolactones - HMDB0030985 - - - 131751112 CCCCCC1CCC(C(O)=O)C(=O)O1 UYZBRJHRPDMUHS-UHFFFAOYSA-N 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol N C13H20O5 256.13108 255.1239013 0.473605343 [M-H]- 5.558 - 3 C18 Benzenoids Benzene and substituted derivatives Phenylpropanes 98205-47-1 HMDB0031772 - - - 131751190 COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC IXNRGYSRFBDZLB-UHFFFAOYSA-N Dehydro-4-methoxycyclobrassinin N C12H10N2OS2 262.02346 261.0156537 1.932205334 [M-H]- 6.033 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Indoles 154933-74-1 HMDB0041060 - - - 10332932 COC1=CC=CC2=C1C1=CN=C(SC)SC1=N2 JDYSKRAQSOYTDY-UHFFFAOYSA-N Aminofructose 6-phosphate N C6H14NO8P 259.04571 258.0386273 0.838992956 [M-H]- 5.378 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0060436 C12214 map01051;map01130 - 443711 N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO KYORZMSTOXVELJ-VRPWFDPXSA-N N-Succinimidyl 6-Maleimidohexanoate N C14H16N2O6 308.10084 307.0939667 1.384783969 [M-H]- 5.207 - 3 C18 Organoheterocyclic compounds Pyrrolidines Pyrrolidones 55750-63-5 HMDB0246963 - - - 5091655 O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O VLARLSIGSPVYHX-UHFFFAOYSA-N Tetrazepam N C16H17ClN2O 288.10294 287.0952134 1.480558192 [M-H]- 5.069 - 3 C18 Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 10379-14-3 HMDB0042029 - - - 25215 CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1 IQWYAQCHYZHJOS-UHFFFAOYSA-N Porrigenin A N C27H44O5 448.31887 447.3112576 0.696735799 [M-H]- 10.346 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids 196607-75-7 HMDB0032783 - - LMST01080001 12312669 CC1C2C(CC3C4CC(O)C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 FYRLHXNMINIDCB-UHFFFAOYSA-N 8-Chloroinosine N C10H11ClN4O5 302.0418 301.033943 1.844121108 [M-H]- 5.095 - 3 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - 116285-77-9 HMDB0247428 - - - 16759255 OCC1OC(C(O)C1O)N1C(Cl)=NC2=C1N=CNC2=O ROPMUQKCJYNROP-UHFFFAOYSA-N CPA(18:0/0:0) N C21H41O6P 420.26408 419.2570265 0.586492469 [M-H]- 7.381 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates - HMDB0007004 - - - 51040919 CCCCCCCCCCCCCCCCCC(=O)OCC1COP(O)(=O)O1 BAAJXXGEGGUMMX-UHFFFAOYSA-N 5,6-Dihydro-5-azacytidine N C8H14N4O5 246.09642 245.0887397 1.545333671 [M-H]- 1.301 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0246860 - - - 319859 NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1 LJIRBXZDQGQUOO-UHFFFAOYSA-N Gingerglycolipid C N C33H60O14 680.39831 679.3912324 0.326861685 [M-H]- 9.246 - 3 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 35949-86-1 HMDB0041095 - - LMGL04010018 131753024 CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O VROZOADUAPWACT-KTKRTIGZSA-N Margaroylglycine N C19H37NO3 327.27734 326.2695561 1.478664798 [M-H]- 9.894 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0013246 - - - 17937508 CCCCCCCCCCCCCCCCC(=O)NCC(O)=O AEKJBHKVBQSNGN-UHFFFAOYSA-N Mytilin A N C13H20N2O8 332.12197 331.1150703 1.205152628 [M-H]- 4.891 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 73112-73-9 HMDB0039002 - - - - COC1=C(CC(O)(CO)CC1=N/C(CO)C(O)=O)NCC(O)=O WXEQFJUHQIGKNG-OVCLIPMQSA-N PC(18:1(11Z)/P-16:0) N C42H82NO7P 743.58289 742.5761021 0.688718174 [M-H]- 10.588 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines - HMDB0008093 - - - 53478757 CCCCCCCCCCCCCCC=C/OC(COC(=O)CCCCCCCCCC=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C QZDZCTPKRWPFFS-RTVLTNFHSA-N Palmitoyl glucuronide N C22H42O7 418.29305 417.2857111 0.092988251 [M-H]- 7.91 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0010331 C03033 - - 161223 CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O QFUQXEVPTHAOHS-SXFAUFNYSA-N 6-Thioinosinic acid N C10H12N4O4S 284.05793 283.0496311 3.516571366 [M-H]- 5.177 - 3 C18 Nucleosides, nucleotides, and analogues Purine nucleosides - - HMDB0060791 - - - 676166 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S NKGPJODWTZCHGF-KQYNXXCUSA-N Fenethazine N C16H18N2S 270.11907 269.1119447 0.646635275 [M-H]- 5.154 - 3 C18 Organoheterocyclic compounds Benzothiazines Phenothiazines 522-24-7 HMDB0240228 - - - - CN(C)CCN1C2=CC=CC=C2SC2=CC=CC=C12 PFAXACNYGZVKMX-UHFFFAOYSA-N 10-Hydroxy-8-nor-2-fenchanone glucoside N C15H24O7 316.1522 315.1452345 1.058008997 [M-H]- 5.749 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 240495-82-3 HMDB0033643 - - - 85249407 CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O PDFITCQLYDDVKZ-UHFFFAOYSA-N 11'-Carboxy-alpha-chromanol N C26H42O4 418.30831 417.3014371 1.021100276 [M-H]- 10.69 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - HMDB0012515 - - - 53481451 C[C@@H](CCC[C@@H](C)CCC(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C FKTCHXAVPYGOSM-CUAXAMRHSA-N 3'-Hydroxyhexobarbital N C12H16N2O4 252.11101 251.1036596 0.199904851 [M-H]- 5.22 - 3 C18 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives 427-29-2 HMDB0013940 - - - 160460 CN1C(=O)NC(=O)C(C)(C2=CC(O)CCC2)C1=O YHCGILGEMWNROZ-UHFFFAOYSA-N N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol N C41H83NO5 669.62712 668.6202366 0.622115375 [M-H]- 9.995 - 3 C18 Lipids and lipid-like molecules Sphingolipids Ceramides - HMDB0035470 - - - 25200791 CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC LXCDJSOYWPJYDC-UHFFFAOYSA-N 3,6-dichlorocatechol N C6H4Cl2O2 177.95884 176.9515251 0.08382889 [M-H]- 0.53 - 3 C18 Benzenoids Phenols Benzenediols - HMDB0304104 C07094 map00361;map01120;map01100;map01220 - 32819 OC1=C(Cl)C=CC(Cl)=C1O OLCABUKQCUOXNU-UHFFFAOYSA-N Deoxyribose 1-phosphate N C5H11O7P 214.02424 213.0177157 3.624360993 [M-H]- 5.553 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 17210-42-3 HMDB0001351 C00672 map00230;map00240 - 439287 OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O KBDKAJNTYKVSEK-PYHARJCCSA-N 7-beta-D-Glucopyranosyloxybutylidenephthalide N C18H22O8 366.13147 365.1236629 1.385105861 [M-H]- 5.447 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 240823-19-2 HMDB0034752 - - - 131751617 CCCC=C1OC(=O)C2=C1C=CC=C2OC1OC(CO)C(O)C(O)C1O LNWJAAMNXBMBCE-UXBLZVDNSA-N 4'-O-Galloylsucrose N C19H26O15 494.12718 493.1202964 0.842720916 [M-H]- 4.795 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 115713-44-5 HMDB0039284 - - - 14055553 OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 VQNOKSMTUKSLMO-UHFFFAOYSA-N 11-Dehydro-2,3-dinor-txb2 N C18H28O6 340.18859 339.1813804 0.265819218 [M-H]- 6.108 - 3 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives - HMDB0244346 - - LMFA03030013 53394243 CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O PJAAKFHMQLYVGV-UHFFFAOYSA-N 4-Methyl-2-phenyl-2-pentenal N C12H14O 174.10447 173.0964893 3.909547159 [M-H]- 5.599 - 3 C18 Benzenoids Benzene and substituted derivatives Phenylacetaldehydes 26643-91-4 HMDB0037281 - - - 5363896 CC(C)C=C(/C=O)C1=CC=CC=C1 ULRYRAHIBWLZKC-XYOKQWHBSA-N N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol N C43H87NO5 697.65842 696.6515545 0.622793318 [M-H]- 10.995 - 3 C18 Lipids and lipid-like molecules Sphingolipids Ceramides - HMDB0035471 - - - 25203454 CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC YADUGDLSXPPFIP-UHFFFAOYSA-N Dihydroxyacetone phosphate N C3H7O6P 169.99803 168.9911317 2.363139367 [M-H]- 5.391 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 57-04-5 HMDB0001473 C00111 map00052;map01120;map00640;map00760;map00010;map01230;map00040;map00562;map00561;map01100;map00051;map00190;map00564;map00680;map00710;map01110;map01200;map01130 - 668 OCC(=O)COP(O)(O)=O GNGACRATGGDKBX-UHFFFAOYSA-N Sorbitan laurate N C18H34O6 346.23554 345.2283773 0.396632752 [M-H]- 6.021 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters 1338-39-2 HMDB0029885 - - LMFA07011017 - CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O LWZFANDGMFTDAV-UHFFFAOYSA-N Spirapril N C22H30N2O5S2 466.15962 465.1513831 2.009782671 [M-H]- 4.796 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 83647-97-6 HMDB0015438 - - - 5311447 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2 HRWCVUIFMSZDJS-SZMVWBNQSA-N LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) N C29H49O12P 620.29617 619.2887165 0.247442232 [M-H]- 9.139 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols 1246430-04-5 HMDB0061690 - - LMGP06050006 - CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O LXUGKKVCSTYZFK-HYNUQJCBSA-N Ficiolide K N C14H22O7 302.13655 301.1295266 0.915324104 [M-H]- 5.289 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - [H][C@](C)(O)CCCC=CC(=O)OC1([H])C([H])(O)C2([H])COC([H])(O2)C1([H])O VHYHVKOVKKLPQI-LLSZIJKQSA-N Chaetoviridin H N C23H26O6 398.17294 397.1664862 2.125089224 [M-H]- 6.547 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - [H][C@](C)(CC)C=CC1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@]([H])(C)[C@@]([H])(C)O)=C3C2=CO1 HKVYPGSRVJADQC-PJBDDNSMSA-N (3R,5R)-3-(((3R,5R)-3,5-dihydroxy decanoyl)oxy)-5-hydroxydecanoic acid N C20H38O7 390.26175 389.2550914 1.643457467 [M-H]- 5.897 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - - - - - - CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(O)=O CTNBQIWYCDDZAM-UHFFFAOYSA-N BCA 1 N C21H34O5 366.24063 365.2335192 0.516577737 [M-H]- 6.882 - 3 C18 - - - - - - - - - CC(CO)CCCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O PCLCDPVEEFVAAQ-UHFFFAOYSA-N Ficiolide I N C17H28O7 344.1835 343.1759184 0.81827275 [M-H]- 5.811 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - [H][C@](C)(O)CC[C@]([H])(O)C=CC(=O)O[C@]([H])(C)CC[C@]([H])(O)C=CC(=O)OC VEDYDEVHOOQRCN-KBXIAJHMSA-N (+)-(10R)-7-hydroxy-3-(2-hydroxypropyl)-5,6-dimethylisochromen-1-one N C14H16O4 248.10486 247.0973979 0.653393239 [M-H]- 6.44 - 3 C18 Phenylpropanoids and polyketides Isocoumarins and derivatives - - - - - - - [H][C@](C)(O)CC1=CC2=C(C)C(C)=C(O)C=C2C(=O)O1 DPATWVFAIKWKPY-SSDOTTSWSA-N 6-deoxy-6-sulfoglucono-1,5-lactone N C6H10O8S 242.00964 241.0026445 1.258368282 [M-H]- 5.106 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - O[C@H]1[C@H](O)[C@@H](CS(O)(=O)=O)OC(=O)[C@@H]1O YOMAOVCVRGQULE-SQOUGZDYSA-N S-inosyl-L-homocysteine N C14H19N5O6S 385.10561 384.0985876 0.720924966 [M-H]- 3.603 - 3 C18 Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides - - C03431 - - - [H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O VNPWVMVYUSNFAW-WFMPWKQPSA-N Aspergillic acid N C12H20N2O2 224.15248 223.1449073 1.216745284 [M-H]- 6.239 - 3 C18 Organoheterocyclic compounds Isoquinolines and derivatives Isoquinoline quinones - - C10571 - - - CCC(C)C1=CN=C(CC(C)C)C(=O)N1O IUZCDJYHMMWBBE-UHFFFAOYSA-N PA(15:0cycw5/10:0(3-OH)) N C28H53O9P 564.34272 563.3357183 0.528525585 [M-H]- 10.578 - 3 C18 - - - - - - - - - [H][C@@](COC(=O)CCCCCCCC1CC1CCCC)(COP(O)(O)=O)OC(=O)CC(O)CCCCCCC BMPONWWMZLQFBO-BDSJNSOASA-N Kipukasin J N C20H22N2O10 450.12745 449.1204195 0.598783847 [M-H]- 5.22 - 3 C18 Organoheterocyclic compounds Lactams Beta lactams - - - - - - [H][C@]1(CO)O[C@@]([H])(N2C=CC(=O)N(C)C2=O)[C@]([H])(OC(C)=O)[C@]1([H])OC(=O)C1=C(O)C=C(O)C=C1C IXQHYJHUSQNOOZ-BNEJOLLZSA-N 1,2-dihydroxydibenzothiophene N C12H8O2S 216.0245 215.0173352 0.625828015 [M-H]- 2.981 - 3 C18 Organoheterocyclic compounds Benzothiophenes Dibenzothiophenes - - C06722 - - - OC1=C(O)C2=C(SC3=CC=CC=C23)C=C1 VKHFOUIAKVUCEF-UHFFFAOYSA-N PS(10:0/17:0cycw7c) N C33H62NO10P 663.41114 662.4042375 0.599126778 [M-H]- 9.572 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - [H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)C(O)=O SITXODFWDOGBHI-HZPHIZQBSA-N 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol N C18H22O6 334.14164 333.1345482 0.623092617 [M-H]- 6.344 - 3 C18 Lignans, neolignans and related compounds - - 10535-17-8 - C21419 - - - COC1=CC=CC=C1OC(CO)C(O)C1=CC(OC)=C(OC)C=C1 IEWUCQVFAWBYOC-UHFFFAOYSA-N Niduterpenoid B N C25H40O4 404.29266 403.2849375 1.044993681 [M-H]- 7.772 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Indoles - - - - - - [H][C@@]12[C@@]3([H])[C@]([H])(C)[C@]4(C)[C@@]([H])(O)CC5([H])[C@@](C)(O)CC[C@@]45[C@@]3([H])C[C@@]11[C@@]([H])(C[C@]([H])(O)[C@@]21C)C(C)(C)O PTGRSEKFBBYBMB-NJHNOLDWSA-N Anhydroophiobolin A N C25H34O3 382.2508 381.2442931 2.074884639 [M-H]- 11.021 - 3 C18 Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives - - - - - - [H]C1=C(C=O)[C@@]2([H])C(=O)C=C(C)[C@@]2([H])C[C@@]2(C)CC[C@@]3(O[C@]([H])(C[C@]3([H])C)C=C(C)C)[C@]2([H])C1 MDYSLOGZXCWLSL-CWPAWFJGSA-N Ficipyrone A N C14H22O5 270.14673 269.1396292 0.737335262 [M-H]- 5.605 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - [H][C@](O)(CCCCCC)C1=C(CO)C(OC)=CC(=O)O1 QRYFRWHYTAOGHG-NSHDSACASA-N 6-epiophiobolin I N C25H36O3 384.26644 383.2592985 0.412503327 [M-H]- 8.236 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - [H]C1=C(CO)[C@@]2([H])C(=O)C=C(C)[C@@]2([H])C[C@@]2(C)CC[C@@]3(O[C@]([H])(C[C@]3([H])C)C=C(C)C)[C@]2([H])C1 PWHAYWTWJLFKJT-CWPAWFJGSA-N Botcinic acid N C20H34O8 402.22537 401.2183139 0.606282998 [M-H]- 5.762 - 3 C18 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives - - - - - - [H]C(=C([H])[C@@]([H])(O)CCCC)C(=O)O[C@@]1([H])[C@]([H])(C)O[C@](C)([C@@]([H])(O)[C@@]([H])(C)C(O)=O)[C@@]([H])(O)[C@]1([H])C XGNHXARWXKZZNY-HZVPPPABSA-N Steresterone B N C28H40O4 440.29266 439.2854185 0.132864772 [M-H]- 10.186 - 3 C18 Organosulfur compounds Thioethers Aryl thioethers - - - - - - [H]C(=C([H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2(OO)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]([H])(C)C(C)C OTWHNGVOOHULFH-XOAGXEAJSA-N Prolylyphenylalanine N C14H18N2O3 262.13174 261.1247793 1.294265128 [M-H]- 5.403 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 IWIANZLCJVYEFX-UHFFFAOYSA-N Phenylbenzimidazole sulfonic acid N C13H10N2O3S 274.04121 273.033945 0.12756145 [M-H]- 5.236 - 3 C18 Organoheterocyclic compounds Benzimidazoles Phenylbenzimidazoles - - - - - 33919 O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3 UVCJGUGAGLDPAA-UHFFFAOYSA-N Cyanidin 3-(2G-glucosylrutinoside) N C33H41O20 757.21913 755.2052812 0.992005821 [M-2H]- 5.554 - 3 C18 - - - - HMDB0037988 - - LMPK12010125 - OC=1C=C(O)C=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(CO)C(O)C(O)C5O)C(=[O+]C2C1)C=6C=CC(O)=C(O)C6 MSUVUDCULKNUJL-UHFFFAOYNA-O Diferuloyl glycerol N C23H24O9 444.14203 443.1351819 1.017365472 [M-H]- 5.889 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - O=C(OCC(O)COC(=O)C=CC1=CC=C(O)C(OC)=C1)C=CC2=CC=C(O)C(OC)=C2 PATJZXBBUQEFOY-UHFFFAOYSA-N 9-methanesulfinylnonanoic acid N C10H20O3S 220.11332 219.1064286 1.856241017 [M-H]- 5.054 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - O=C(O)CCCCCCCCS(=O)C XZYIQKMSOAQJCG-UHFFFAOYSA-N DGMG 18:3 N C33H56O14 676.36701 675.3601856 0.703224576 [M-H]- 8.212 - 3 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols - - - - - - O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC MPSGDHOYFIUPSO-UHFFFAOYSA-N N-Fructosyl gamma-glutamyl-S-methylcysteine N C15H26N2O10S 426.13082 425.1230513 1.099799447 [M-H]- 5.421 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - O=C(O)C(N=C(O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O)CSC OXQONDBZMLPJFL-UHFFFAOYSA-N FA 18:4+1O N C18H28O3 292.20385 291.1967789 0.783218335 [M-H]- 6.642 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - - - - - - O=C(O)CCCCCCCC1C(=O)C=CC1CC=CCC IYEHRWJNUWAXAD-UHFFFAOYSA-N Pyroglutamyl-Isoleucine N C11H18N2O4 242.12666 241.1192797 0.331564484 [M-H]- 5.514 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - O=C(O)C(N=C(O)C1N=C(O)CC1)C(C)CC MKCVLTRITQNGQI-UHFFFAOYSA-N D-Tartaric acid N C4H6O6 150.01644 149.0086221 3.452287229 [M-H]- 7.721 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 147-71-7 HMDB0029878 C02107 - - 439655 O=C(O)C(O)C(O)C(=O)O FEWJPZIEWOKRBE-LWMBPPNESA-N CYSTEIC ACID N C3H7NO5S 169.00449 167.996355 4.940985574 [M-H]- 1.301 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 13100-82-8 HMDB0002757 - - - - O=C(O)C(N)CS(=O)(=O)O XVOYSCVBGLVSOL-UHFFFAOYSA-N 3-Hydroxyphenylaceitic acid sulfate N C8H8O6S 232.00416 230.9969756 0.498397326 [M-H]- 5.064 - 3 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates - - - - - - O=C(O)CC=1C=CC=C(OS(=O)(=O)O)C1 VBCLPDSIELLWDI-UHFFFAOYSA-N 2-Amino-5-nitrophenol N C6H6N2O3 154.03784 153.0297173 5.341178369 [M-H]- 0.543 - 3 C18 Benzenoids Phenols Nitrophenols 121-88-0 - C19322 - - 4984721 O=N(=O)C1=CC=C(N)C(O)=C1 DOPJTDJKZNWLRB-UHFFFAOYSA-N Sinapyl alcohol N C11H14O4 210.08921 209.0815969 1.49031281 [M-H]- 0.529 - 3 C18 Benzenoids Phenols Methoxyphenols 537-33-7 HMDB0013070 C02325 map00940;map01061;map01100;map01110 - - OC=1C(OC)=CC(C=CCO)=CC1OC LZFOPEXOUVTGJS-ONEGZZNKSA-N Diazoxide N C8H7ClN2O2S 229.99168 228.983871 2.213241014 [M-H]- 2.58 - 3 C18 Organoheterocyclic compounds Thiadiazines Benzothiadiazines 364-98-7 HMDB0015251 C06949 - - - O=S1(=O)NC(=NC=2C=CC(Cl)=CC21)C GDLBFKVLRPITMI-UHFFFAOYSA-N 2-Deoxyribose N C5H10O4 134.05791 133.0496451 7.19794961 [M-H]- 3.549 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0245099 C01801 map00030 - - O=CCC(O)C(O)CO ASJSAQIRZKANQN-CRCLSJGQSA-N Perfluoroheptanoic acid N C7HF13O2 363.97689 362.9700722 1.324748613 [M-H]- 6.446 - 3 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 375-85-9 HMDB0256322 - - - 67818 O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZWBAMYVPMDSJGQ-UHFFFAOYSA-N Leprapinic acid N C20H16O6 352.09469 351.0875278 0.391493896 [M-H]- 6.402 - 3 C18 Benzenoids Phenol ethers Anisoles - - - - - - O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3OC IWYVMUDIEOXASM-FBMGVBCBSA-N Chlorovirensic acid N C18H13ClO8 392.0299 391.0229562 0.908652246 [M-H]- 5.774 - 3 C18 Phenylpropanoids and polyketides Depsides and depsidones - - - - - - - O=CC1=C(O)C(Cl)=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3C)C)C NLEQXKZDZFGBFP-UHFFFAOYSA-N Mycosporine glutaminol N C13H22N2O6 302.14779 301.1404957 0.018958034 [M-H]- 5.258 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - O=C1C(OC)=C(NC(CO)CCC(=N)O)CC(O)(CO)C1 BVWBDCIYHWDCRQ-UHFFFAOYSA-N N-[1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide N C42H83NO4 665.63221 664.6253852 0.713978416 [M-H]- 9.967 - 3 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - - - - - O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC WAYLDHLWVYQNSQ-UHFFFAOYSA-N Perfluorodecanoic acid N C10HF19O2 513.96731 512.9604573 0.870291161 [M-H]- 7.456 - 3 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 335-76-2 - - - - 9555 O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F PCIUEQPBYFRTEM-UHFFFAOYSA-N Perfluoropentanoic acid N C5HF9O2 263.98328 262.9762846 1.15369495 [M-H]- 5.928 - 3 C18 Organohalogen compounds Alkyl halides Alkyl fluorides 2706-90-3 - - - - 75921 O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CXZGQIAOTKWCDB-UHFFFAOYSA-N Methiocarb-sulfoxide phenol N C9H12O2S 184.0558 183.0485883 0.47952377 [M-H]- 4.27 - 3 C18 Benzenoids Benzene and substituted derivatives Phenyl sulfoxides 22454-92-8 - - - - 3029900 O=S(C=1C(=CC(O)=CC1C)C)C ZHBBDQFXEDCQFI-UHFFFAOYSA-N Moclobemide N C13H17ClN2O2 268.09786 267.0909498 1.453867692 [M-H]- 5.72 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 71320-77-9 HMDB0015302 D02561 - - 4235 O=C(NCCN1CCOCC1)C2=CC=C(Cl)C=C2 YHXISWVBGDMDLQ-UHFFFAOYSA-N Tianshic acid methylester N C19H36O5 344.25628 343.2490985 0.344283393 [M-H]- 6.73 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - CCCCCCC(C(C=CC(CCCCCCC(=O)OC)O)O)O VAGGDCACZPJMFS-CCEZHUSRSA-N Miraxanthin-V N C17H18N2O6 346.11649 345.1094217 0.669284688 [M-H]- 5.656 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C08557 map00965;map01110 - - C1C(NC(=CC1=CC=NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O PDKFHZWVCCZUIF-DJSQHCOFSA-N TRIPROPIONIN N C12H20O6 260.12599 259.1188861 0.753854088 [M-H]- 5.4 - 3 C18 Lipids and lipid-like molecules Glycerolipids Triradylcglycerols 139-45-7 HMDB0032857 - - - - CCC(=O)OCC(COC(=O)CC)OC(=O)CC YZWRNSARCRTXDS-UHFFFAOYSA-N Cochinolide beta-glucopyranoside N C21H24O9 420.14203 419.1349321 0.481029706 [M-H]- 5.413 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1CC2=C(C(=O)OC2=CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4=CC=CC=C4)O OYGWXJKSVNAKMS-DEHMZHIJSA-N Guayulin B N C23H30O3 354.2195 353.2121243 0.2137713 [M-H]- 8.389 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC1=CC2C(C2(C)C)C(CC(=CCC1)C)OC(=O)C3=CC=C(C=C3)OC PSEUVXLMKIAASF-LQDMAEROSA-N Sclerophytin A N C20H34O4 338.24571 337.238528 0.348952124 [M-H]- 8.708 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - LMPR0104210006 - CC(C)C1CCC(=C)C2C1C3C(CCC(C(CC2O3)(C)O)O)(C)O BEAXQAULPSVWQY-QXXRKKQISA-N Albocycline M-6 N C18H30O5 326.20932 325.2022147 0.596965531 [M-H]- 6.128 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CC(C=C(C(C=CC(CCC(=O)OC1C)(C)O)OC)C)O OQBWAWZWLOIZFL-VJTQDIFFSA-N 1,3,5,6-Tetrahydroxy-8-methylxanthone N C14H10O6 274.04774 273.0399518 1.781580782 [M-H]- 5.374 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - - - - - - CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O REMPMEBGVJJOHV-UHFFFAOYSA-N 2-O-(alpha-D-Glucopyranosyl)glycerol N C9H18O8 254.10017 253.0927512 0.467379251 [M-H]- 5.595 - 3 C18 Lipids and lipid-like molecules Glycerolipids Glycosylglycerols - - C11546 - - - C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O AQTKXCPRNZDOJU-ZEBDFXRSSA-N Valinopine N C10H17NO6 247.10559 246.0982842 0.023399936 [M-H]- 5.534 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C19976 - - - CC(C)C(C(=O)O)NC(CCC(=O)O)C(=O)O OEZFTGUQNATVAL-SVRRBLITSA-N (1S,2S)-3-Oxo-2[(2Z)-pentenyl]cyclopentane-1-butyric acid N C14H22O3 238.15689 237.149538 0.218403007 [M-H]- 6.573 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - LMFA02010011 - CCC=CCC1C(CCC1=O)CCCC(=O)O LVQJNKFFJNUFNY-WGPFEIJOSA-N (3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol N C10H20O4 204.13616 203.1284947 1.789718299 [M-H]- 5.747 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - HMDB0035133 - - - - CC(=CCC(C(C)(C)O)O)C(CO)O QJGNMNVVLILWRD-QPJJXVBHSA-N 1-heptadecanoyl-glycero-3-phosphoethanolamine N C22H46NO7P 467.30119 466.2936814 0.446295688 [M-H]- 9.147 - 3 C18 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines - - - - LMGP02050030 - CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O RVNBVQKDPQVSOY-OAQYLSRUSA-N Eiseniaiodide B N C18H29IO3 420.11614 419.1091011 0.62138163 [M-H]- 5.228 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CCC1C2CC(C(C2C=CCCCCCCCC(=O)O1)O)I XTORBLOSTOUDGB-RAETWKFMSA-N Linderofruticoside A N C17H20O11 400.10056 399.093105 0.38737947 [M-H]- 5.243 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1C(C(C2C(O1)OC3=CC(=C(C=C3)O)C(=O)OCC4(COC(C4O)O2)O)O)O KZFNTLYLMIGDHI-UXJHBWSYSA-N Teuhircoside N C15H20O9 344.11073 343.1036412 0.613716861 [M-H]- 4.974 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1=CC(=O)C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O JTUGHXNNGQUKSQ-YTCZYKBUSA-N (-)-Glyceollin I N C20H18O5 338.11543 337.1084273 0.879252748 [M-H]- 5.721 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids - HMDB0033901 C01701 map00943 LMPK12070123 - CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C YIFYYPKWOQSCRI-AZUAARDMSA-N Rengyoside B N C14H24O8 320.14712 319.1399716 0.473540933 [M-H]- 5.716 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1CC(CCC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O BCPZXYWRQMEQAG-UJPOAAIJSA-N Clandonensine N C12H20O7 276.1209 275.1137747 0.632645337 [M-H]- 5.199 - 3 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - CC(=O)OC1(CC(C2(C1C(OC(C2)O)OC)O)O)C GWGHMCJQYGRQOT-QSZMHOAKSA-N Botryolide D N C10H16O5 216.09978 215.092217 1.216944187 [M-H]- 5.639 - 3 C18 Organoheterocyclic compounds Lactones - - - - - - - CC1CC(C(=O)CCC(CC(=O)O1)O)O YVRSFHGCOSYPMO-YUTBPMSOSA-N 1-(3,4-Dimethoxyphenyl)-1,3-propanediol N C11H16O4 212.10486 211.0972256 1.576425684 [M-H]- 0.529 - 3 C18 Benzenoids Benzene and substituted derivatives Methoxybenzenes - - - - - - COC1=C(C=C(C=C1)C(CCO)O)OC ONMDAHJANCARQN-UHFFFAOYSA-N isovanillate N C8H7O4- 167.03444 166.0264737 3.988995724 [M-H]- 0.528 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - HMDB0060003 - - - - COC1=C(C=C(C=C1)C(=O)O)[O-] LBKFGYZQBSGRHY-UHFFFAOYSA-M Phe-gly N C11H14N2O3 222.10044 221.0928796 1.172667623 [M-H]- 5.25 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0304788 - - - - C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N GLUBLISJVJFHQS-VIFPVBQESA-N Tectoionol A N C13H24O3 228.17255 227.1650996 0.659087984 [M-H]- 6.795 - 3 C18 Organoheterocyclic compounds Tetrahydrofurans - - - - - - - CC1CCC2(O1)C(CC(CC2(C)O)O)(C)C FVXKPFUGZQUEDM-YGNMPJRFSA-N Jioglutin E N C11H20O5 232.13108 231.1237041 0.327170132 [M-H]- 5.39 - 3 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - CC1(CC(C2C1C(OC(C2)OC)OC)O)O YBCFURRNWBFVNX-VDNGDJRNSA-N H-LEU-ILE-OH N C12H24N2O3 244.17869 243.1714146 0.100759948 [M-H]- 5.417 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 36077-41-5 - - - - - CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N AZLASBBHHSLQDB-GUBZILKMSA-N PISCIDIC ACID N C11H12O7 256.05831 255.050916 0.367287861 [M-H]- 5.179 - 3 C18 Phenylpropanoids and polyketides Phenylpropanoic acids - 35388-57-9 HMDB0030809 - - - - C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O TUODPMGCCJSJRH-UHFFFAOYSA-N (Z)-3-Hexenyl beta-D-glucopyranoside N C12H22O6 262.14164 261.1344789 0.529783364 [M-H]- 5.192 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CCC=CCCOC1C(C(C(C(O1)CO)O)O)O OZIPFYKAIOOVEJ-ODWUMMNUSA-N Taxiphyllin N C14H17NO7 311.1005 310.0935303 1.061717512 [M-H]- 5.174 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 21401-21-8 HMDB0030704 C01855 - - - C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O NVLTYOJHPBMILU-GMDXDWKASA-N Albocycline M-1 N C18H28O5 324.19367 323.1865488 0.551661074 [M-H]- 6.162 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CCC2C(O2)(C(C=CC(C=CC(=O)OC1C)(C)O)OC)C DWPSZWXJNGIASS-JCRVKWHYSA-N Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside N C13H24O10 340.13695 339.1297959 0.428901588 [M-H]- 2.815 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - C04698 - - - CC1C(C(C(C(O1)OC2C(C(C(OC2OC)CO)O)O)O)O)O ZUPSABSQBFCIOU-IBVRSMRASA-N Lamiol N C16H26O10 378.1526 377.1459589 1.742412058 [M-H]- 5.2 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - LMPR0102070065 - CC1=COC(C2C1(C(CC2(C)O)O)O)OC3C(C(C(C(O3)CO)O)O)O IPTRSKQQZMUJQM-AEKJLLHFSA-N Chemomicin A N C19H20O9 392.11073 391.1033635 0.169674502 [M-H]- 5.566 - 3 C18 Benzenoids Tetralins - - - - - - - CC1(C(C(C2(C(C1=O)CCC34C2(O3)C(C5=C(C4=O)C(=CC=C5)O)O)O)O)O)O YNVGLAUJWUMOQY-UHFFFAOYSA-N Leu-Phe-Asn N C19H28N4O5 392.20597 391.1978551 2.077618247 [M-H]- 6.043 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)O)N BIZNDKMFQHDOIE-KKUMJFAQSA-N Venoxidine N C22H28N2O5 400.19982 399.1922725 0.618429301 [M-H]- 8.123 - 3 C18 Alkaloids and derivatives Yohimbine alkaloids - - - - - - - COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)C[N+]4(CC3)[O-] SANIGXXUGRLAGR-BXUFFXRESA-N Euodionoside E N C20H36O9 420.23594 419.2294143 1.842586422 [M-H]- 5.747 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC(C=CC1(C(CCC(C1(C)OC)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O VNWOHXDKMNDMQM-FINDIULESA-N Rhyncoside A N C18H26O12 434.14243 433.1354377 0.708692055 [M-H]- 5.382 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC1=C(C=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O)O HBDPPXYSTUTNOM-JRMMIJPGSA-N HC Toxin N C21H32N4O6 436.23219 435.2246232 0.611550099 [M-H]- 5.708 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 83209-65-8 - - - - - CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3 GNYCTMYOHGBSBI-SVZOTFJBSA-N Scroside D N C20H30O13 478.16865 477.1615454 0.40869098 [M-H]- 5.305 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O FKUWQWJFTAWUKB-KOIGGHRSSA-N Fraxiresinol 4'-O-beta-D-glucopyranoside N C27H34O13 566.19995 565.193103 0.800132194 [M-H]- 5.429 - 3 C18 Lignans, neolignans and related compounds Lignan glycosides - - - - - - - COC1=CC(=CC(=C1O)OC)C2C3(COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O OTMTZTOMTOXZLO-GDNCAEEVSA-N verminoside N C24H28O13 524.153 523.1457092 0.017585161 [M-H]- 5.376 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 50932-19-9 - - - - - C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O MZQXNUBTVLKMLP-QOEJBJAYSA-N Mallophenol A N C23H26O13 510.13734 509.1304747 0.852052455 [M-H]- 5.449 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives - - - - - - COC1=C(C=CC(=C1)C2C(OC3C(O2)C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)CO)O AKCZTYUUVZJONY-HBYZOQDXSA-N Ericifolin N C23H26O12 494.14243 493.1356157 0.982907244 [M-H]- 5.351 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0035442 - - - - COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O LFQREKVEOMIWQF-JTLUYSSBSA-N Stolonic acid A N C26H42O5 434.30322 433.2958445 0.173850157 [M-H]- 11.164 - 3 C18 Organoheterocyclic compounds Dioxanes 1,2-dioxanes - - - - - - C=CCCC=CC=CCCCCCCCCC1CCC(O1)C2CCC(OO2)CC(=O)O CXCMJRMPCNJUNT-MPNMZWIHSA-N Ligantrol monoacetate N C22H38O6 398.26684 397.2597075 0.420549981 [M-H]- 6.911 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(=CCO)CCC=C(CCC(C1(CCC(O1)C(C)(C)O)C)O)COC(=O)C HQNQQDPJKGHMFM-QBTQHPMNSA-N Aspergillide B N C14H22O4 254.15181 253.1445958 0.337715116 [M-H]- 6.301 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CCCC=CC2CCC(C(O2)CC(=O)O1)O FDJDTDDUDZAAFP-NPZYAQMBSA-N Plastoquinol-1 N C13H18O2 206.13068 205.1230095 1.797198505 [M-H]- 5.498 - 3 C18 Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids - - C02185 map00195;map01100 LMPR02010037 - CC1=C(C=C(C(=C1C)O)CC=C(C)C)O WKFUDLTXRQQGHB-UHFFFAOYSA-N 2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione N C10H8O6 224.03209 223.0250143 1.00140337 [M-H]- 5.191 - 3 C18 Benzenoids Naphthalenes Naphthoquinones - - - - - - C1=CC=C2C(=C1)C(=O)C(C(C2=O)(O)O)(O)O CWHBUPIYFIPPRI-UHFFFAOYSA-N 15-keto-2,3,4,5-tetranor-PGF2alpha N C16H26O5 298.17802 297.1709403 0.738754262 [M-H]- 5.91 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - - - - - - CCCCCC(=O)C=CC1C(CC(C1CCC(=O)O)O)O BZVKQDSLFYXLAI-BNBDNKSYSA-N Deacetyl asperuloside N C16H20O10 372.10565 371.0986451 0.793149306 [M-H]- 5.498 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)CO BDLDISNCZVBVKG-YYFGDFGFSA-N 1,4-Bis(2-ethylhexyl) sulfosuccinate N C20H38O7S 422.23383 421.226813 0.670171497 [M-H]- 8.642 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - - C07874 - LMFA07010721 - CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O HNSDLXPSAYFUHK-UHFFFAOYSA-N Daumone 4 N C18H32O10 408.19955 407.1927154 1.140184228 [M-H]- 5.357 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - LMFA13040155 - CC1C(CC(C(O1)OC(C)CCC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)O HFJWZOCWIUZTNY-WLJKUCSMSA-N Lauroyl peroxide N C24H46O4 398.33961 397.3322256 0.211846984 [M-H]- 10.274 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives - HMDB0253994 C19438 - - - CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC YIVJZNGAASQVEM-UHFFFAOYSA-N (3R)-3,22-dihydroxybehenic acid N C22H44O4 372.32396 371.3168111 0.405700861 [M-H]- 11.16 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - 86289873 C(CCCCCCCCCC(CC(=O)O)O)CCCCCCCCCO IHEWAAVRGMOJHH-OAQYLSRUSA-N gamma-Glutamyltyramine N C13H18N2O4 266.12666 265.1196045 0.918867426 [M-H]- 5.267 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C20926 map00680 - - C1=CC(=CC=C1CCNC(=O)CCC(C(=O)O)N)O ICIIWGMCNMZIQX-NSHDSACASA-N 1,5-Naphthalenediamine N C10H10N2 158.0844 157.0763079 5.010441473 [M-H]- 2.94 - 3 C18 Benzenoids Naphthalenes - - HMDB0244231 C19463 - - - C1=CC2=C(C=CC=C2N)C(=C1)N KQSABULTKYLFEV-UHFFFAOYSA-N 5,7,4'-Trihydroxyflavanone 4'-O-rutinoside N C27H32O14 580.17921 579.1724735 0.971299876 [M-H]- 5.433 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12140251 - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O)O RJPMXEPQESULBJ-YZWXTBDSSA-N Abelioside A N C25H34O12 526.20503 525.1978127 0.157233524 [M-H]- 5.934 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC=O)C=C)OC4C(C(C(C(O4)CO)O)O)O FOKXJCYJZHFCPG-HYNXHOCESA-N Trimethobenzamide N C21H28N2O5 388.19982 387.1922535 0.686438721 [M-H]- 6.381 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 138-56-7 HMDB0014800 C07178 - - - CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC FEZBIKUBAYAZIU-UHFFFAOYSA-N 2-Hydroxymyristic Acid N C14H28O3 244.20385 243.1963746 0.718163153 [M-H]- 8.588 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 2507-55-3 HMDB0002261 - - LMFA01050484 - CCCCCCCCCCCCC(C(=O)O)O JYZJYKOZGGEXSX-UHFFFAOYSA-N DL-DOPA N C9H11NO4 197.06881 196.0610761 2.201540193 [M-H]- 5.028 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 63-84-3 HMDB0000609 - - - - C1=CC(=C(C=C1CC(C(=O)O)N)O)O WTDRDQBEARUVNC-UHFFFAOYSA-N Napyradiomycin SR N C25H26Cl2O5 476.11573 475.1079228 1.065388348 [M-H]- 5.148 - 3 C18 Organoheterocyclic compounds Naphthopyrans Naphthopyranones - - - - - - CC1=CCC23C(=O)C4=CC5=C(CC(=CCC1)CO5)C(=C4C(=O)C2(CC(C(O3)(C)C)Cl)Cl)O CGYXUANFCZTNCN-KGIMFMQOSA-N Ixoside N C16H20O11 388.10056 387.0936569 1.022752624 [M-H]- 5.194 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - LMPR0102070040 - C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)C(=O)O AYRQUPRKTDTPEN-SQQPMCIGSA-N (-)-Galbonolide A N C21H32O6 380.21989 379.2127926 0.532978075 [M-H]- 5.917 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CCC1C(=CC(=C)CC(C=C(CC(C(=O)C(C(=O)O1)C)(CO)O)OC)C)C WOFFENQLRMDHKE-MEAVKYDDSA-N Lehualide I N C19H32O4S 356.20213 355.1951104 0.787180458 [M-H]- 7.169 - 3 C18 Organoheterocyclic compounds Pyrans Pyranones and derivatives - - - - - - CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC KEAOWFVPPJUFOW-UHFFFAOYSA-N hyperxanthone C N C18H16O7 344.08961 343.082401 0.264403909 [M-H]- 5.678 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - - - - - - CC(=C)C(CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O GONMHOQVFDWXLV-UHFFFAOYSA-N beta-(N(pros)-L-histidino)-L-tyrosine N C15H18N4O5 334.12772 333.1196897 2.185836428 [M-H]- 5.494 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - 86289070 C1=CC(=CC=C1C(C(C(=O)O)N)N2C=NC=C2CC(C(=O)O)N)O ATOXYGBPFCBKCE-RWMBFGLXSA-N Miraxanthin-III N C17H18N2O5 330.12157 329.113864 1.229838183 [M-H]- 5.436 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C08556 - - - C1C(NC(=CC1=CC=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O LWXJBFFPVPUUSL-KWVIEREISA-N 8-Hydroxy-2,3,4,7-tetramethoxyphenanthrene N C18H18O5 314.11543 313.10863 1.591758768 [M-H]- 5.642 - 3 C18 Benzenoids Phenanthrenes and derivatives Phenanthrols - - - - - - COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC)O NCCUOOVNLSFGBK-UHFFFAOYSA-N Urechitol B N C14H24O7 304.1522 303.1456847 2.579802352 [M-H]- 5.292 - 3 C18 Organoheterocyclic compounds Furopyrans - - - - - - - CC1C2(C3(C(C(CC(C2(CC(O1)O)OC)O3)OC)O)C)O VOXRJYWWINZCOZ-DEHUOKPOSA-N Itoside L N C12H20O8 292.11582 291.1088966 1.289079147 [M-H]- 5.118 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1C(C=CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)O FSZLXNSBZLJIOC-VIXLETMSSA-N beta-L-Fucose 1-phosphate N C6H13O8P 244.03481 243.0283444 3.419362225 [M-H]- 5.442 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0304542 C02985 map00051;map01100;map00520 - - CC1C(C(C(C(O1)OP(=O)(O)O)O)O)O PTVXQARCLQPGIR-SXUWKVJYSA-N Dracunculifoside H N C27H32O13 564.1843 563.1769937 0.011158237 [M-H]- 5.535 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(COC(=O)C=CC4=CC(=C(C=C4)O)O)O UMWARQXKAJGQSG-PSQHFRJVSA-N Cl-Amidine N C14H19ClN4O2 310.11965 309.1118964 1.462683371 [M-H]- 4.822 - 3 C18 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 913723-61-2 HMDB0250310 - - - - C1=CC=C(C=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N BPWATVWOHQZVRP-NSHDSACASA-N Fraxamoside N C25H30O13 538.16864 537.1609687 0.689848426 [M-H]- 5.497 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC=C1C2CC(=O)OCC(OCC3C(C(C(C(O3)OC1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O QVUZRUJONIJRDT-PPKUYGORSA-N Hongdoushan A N C29H44O7 504.3087 503.3020154 1.220210238 [M-H]- 7.454 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CCC(C)C(=O)OC1CC(=C2C(CC3(CCC(C(=C)C3C(C1C2(C)C)OC(=O)C)OC(=O)C)C)O)C HULFDGRJZFOLFD-BNKKXMPWSA-N Sibiricose A3 N C19H26O13 462.13734 461.1304143 0.809855239 [M-H]- 5.045 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O CDTIMEVVBBGLIF-XHKRIIMRSA-N 12beta,20-Dihydroxy-16beta-Acetoxy-17-scalaren-19,20-olide N C27H40O6 460.28249 459.2753632 0.376260659 [M-H]- 8.346 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesterterpenoids - - - - - - CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5=C1C(OC5=O)O)C)O)C)(C)C)C MFPOTKKSTPNPKG-ZBADOJFVSA-N Hyrtios sesterterpene 1 N C25H38O4 402.27701 401.2699936 0.70490301 [M-H]- 7.572 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones - - - - LMPR0105060005 - CC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C5=CC(=O)OC54)O)C)O)C)C)C WXBIVFTUNMFIEW-BIDUORLQSA-N Lethedoside B N C25H28O12 520.15808 519.1509297 0.287777789 [M-H]- 5.625 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12111066 - COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C(=C4)OC)OC)OC DODIZDNNBLHXPJ-FGBFUVBKSA-N Plumerubroside N C24H30O12 510.17373 509.1670532 1.221634938 [M-H]- 5.392 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12020144 - COC1=CC2=C(CC(C(O2)C3=CC(=C(C(=C3)OC)O)OC)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)O IBKHAIJVZGYPDV-AEHBIEOASA-N Aquaticoside B N C23H28O12 496.15808 495.1517155 1.885465981 [M-H]- 5.299 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O MFWOJWBKCUMOEM-NDDURLOJSA-N Erythroxyloside A N C20H28O13 476.153 475.1457988 0.207398196 [M-H]- 5.194 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC(=O)C1=C(C=C(C=C1OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O CDQFXFHWSXNKKO-ZITSYKRSSA-N Pfaffic acid N C29H44O3 440.32904 439.321858 0.267877878 [M-H]- 10.408 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids - - C08965 - LMPR0106250001 - CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C AXDBORJNOUXIBC-FZVIGMKHSA-N Monospermoside N C21H22O10 434.1213 433.1149185 2.115788636 [M-H]- 5.544 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12120026 - C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O RHWJRXHBNYDTON-RWGOFXMDSA-N 19-hydroxy-2,3-dinor-6-oxo-PGF1alpha N C18H30O7 358.19916 357.192164 0.84858453 [M-H]- 5.87 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids - - - - - - CC(CCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O)O CCDLUYBTWPYEFY-VKOLDSHFSA-N Carbocyclic Thromboxane A2 N C22H36O3 348.26644 347.2592306 0.26012681 [M-H]- 7.335 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 74034-56-3 HMDB0249633 - - - - CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O ZIWNJZLXPXFNGN-GXTQQWMXSA-N 3'-Deoxydryopteric acid N C17H16O7 332.08961 331.0829481 1.921321071 [M-H]- 5.517 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavans - - - - LMPK12020034 - C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)CC(=O)O)O)O FCSOHSUDNFXNPU-YMRXKLBXSA-N 2-Methoxyoctadecanoic acid N C19H38O3 314.2821 313.2750487 0.791204714 [M-H]- 6.388 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - - - CCCCCCCCCCCCCCCCC(C(=O)O)OC IRFCIZSKPMLDRJ-UHFFFAOYSA-N Litsenolide C1 N C19H34O3 310.2508 309.2435768 0.247431955 [M-H]- 8.611 - 3 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CCCCCCCCCCCCCC=C1C(C(OC1=O)C)O KBHLNNQHHPFDSG-RDBNGCDTSA-N Limazepine B1 N C15H18N2O4 290.12666 289.1197439 1.323157324 [M-H]- 5.174 - 3 C18 Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines - - - - - - CCC1=CN2C(C1)C(NC3=C(C2=O)C=CC(=C3O)OC)O YKBYRAOPZZWMOE-IINYFYTJSA-N 2,3-dicaproin N C15H28O5 288.19367 287.1866633 1.017551041 [M-H]- 6.745 - 3 C18 Lipids and lipid-like molecules Glycerolipids Diradylglycerols - - - - - - CCCCCC(=O)OCC(CO)OC(=O)CCCCC DRUFTGMQJWWIOL-CYBMUJFWSA-N 2-n-Propyl-4-oxopentanoic acid N C8H14O3 158.09429 157.0862012 4.989436114 [M-H]- 5.688 - 3 C18 Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives - HMDB0060683 C16655 map00982 - - CCCC(CC(=O)C)C(=O)O HJRMYVTYHORJKC-UHFFFAOYSA-N Boonein N C9H14O3 170.09429 169.0862824 4.159759337 [M-H]- 5.85 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1C(CC2C1C(=O)OCC2)O WJMOFJJTTHNUOH-DKXJUACHSA-N Aduncin N C15H18O6 294.11034 293.1030561 0.054735141 [M-H]- 6.183 - 3 C18 Organoheterocyclic compounds Furopyrans - - - - - - - CC(C)C1(C2C3CC4C5(C3(C(C1OC2=O)OC5=O)C)O4)O KWIWYCTXLKBXIO-ZPPXAVMMSA-N Merrilliortholactone N C15H24O7 316.1522 315.1452147 0.995409053 [M-H]- 5.278 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC1(CCC2(C13CC4(OCC2(C(C(C3O)O4)(C)O)C)O)O)O GRXDYDUQABKXJW-GSFVOJMSSA-N Rosiridoside B N C21H36O11 464.22577 463.2188576 0.834866477 [M-H]- 5.979 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(=CCC(C(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)O)C YURWKCHIKAZLIL-GOBCCTTRSA-N Staunoside C N C28H36O14 596.21051 595.2039423 1.228245265 [M-H]- 5.449 - 3 C18 Lignans, neolignans and related compounds Lignan glycosides - - - - - - - COC1=CC(=CC(=C1O)OC)C2C3COC(C3(CO2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC OCUPPIIMZPHETJ-XPLCUJHDSA-N Dankasterone A N C28H40O3 424.29774 423.2908231 0.90295263 [M-H]- 10.48 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC(C)C(C)C=CC(C)C1CCC(=O)C23C1(CCC2C4(CCC(=O)C=C4C(=O)C3)C)C MHVQURVXZWOWCF-VODCKUOWSA-N (plusmn)-Taxifolin N C15H12O7 304.05831 303.0511826 0.567520246 [M-H]- 5.045 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavans 480-18-2 - C01617 - LMPK12140721 - C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O CXQWRCVTCMQVQX-LSDHHAIUSA-N Chakanoside I N C14H18O7 298.10525 297.0979744 0.081797617 [M-H]- 5.246 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - HMDB0302044 - - - - C1=CC=C(C=C1)C(=O)COC2C(C(C(C(O2)CO)O)O)O CJQCIXJPXYAJCU-RKQHYHRCSA-N circumanthracene N C40H16 496.1252 495.1180081 0.217828806 [M-H]- 5.312 - 3 C18 Benzenoids Pyrenes Benzopyrenes - - - - - - C1=CC2=C3C4=C1C=CC5=CC6=C7C(=C54)C8=C3C(=CC9=C8C1=C3C(=C9)C=CC4=C3C3=C(C=C4)C=CC(=C6)C3=C71)C=C2 WEDMWEAVHLDAAH-UHFFFAOYSA-N Isosyringalide 3'-alpha-L-rhamnopyranoside N C29H36O14 608.21051 607.2027929 0.685798669 [M-H]- 5.45 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - CC1C(C(C(C(O1)C2(C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O)O GLTIDKWUGCBFNH-OBTDVGFBSA-N (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate N C10H18O4S 234.09258 233.0860834 3.432103713 [M-H]- 5.343 - 3 C18 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters - - - - - 10354007 CCC=CCC=CCCCOS(=O)(=O)O IUFFPMSLKYCSDC-CWWKMNTPSA-N Phomonitroester N C11H13NO5 239.07937 238.0720264 0.182345829 [M-H]- 2.842 - 3 C18 Benzenoids Phenols Tyrosols and derivatives - - - - - - C1=CC(=CC=C1CCOC(=O)CC[N+](=O)[O-])O RFTGOLDMAQHAKU-UHFFFAOYSA-N 3-(5'-Methylthio)pentylmalic acid N C10H18O5S 250.0875 249.0806627 1.849966084 [M-H]- 5.469 - 3 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives - HMDB0304110 C17223 map01210;map00966 - - CSCCCCCC(C(C(=O)O)O)C(=O)O YBISUHXEJDGADQ-UHFFFAOYSA-N Gallicynoic acid B N C15H24O4 268.16746 267.1603541 0.723975053 [M-H]- 6.088 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01050576 - CCCCC(C#CC(C=CCCCCC(=O)O)O)O USYGFJALDRCDGW-CHOOUNKSSA-N Betulalbuside A N C16H28O7 332.1835 331.1764316 0.697132488 [M-H]- 5.345 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - HMDB0035634 - - - - CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)CO)O)O)O WEHZDNHJZBEGME-GTQRNPCRSA-N Flibanserin N C20H21F3N4O 390.16674 389.1586039 2.143050756 [M-H]- 6.342 - 3 C18 Organoheterocyclic compounds Diazinanes Piperazines 167933-07-5 HMDB0252304 - - - - C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F PPRRDFIXUUSXRA-UHFFFAOYSA-N Cichorioside L N C26H40O13 560.24689 559.240202 1.092394323 [M-H]- 5.382 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1C2C(CC(=CCC(C(=CC2OC1=O)C)O)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O NFLQLYZLVYTURD-KIXQGNJMSA-N Flavoplatycoside N C27H32O16 612.16904 611.1608913 1.386342614 [M-H]- 5.282 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O QCSHVGOWSCMHAW-BXXNJPBWSA-N Arborside A N C31H34O13 614.19995 613.1920806 0.927075461 [M-H]- 5.506 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C2C(C(C1OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C(=COC2OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC MLCOOYQKNSDMRD-HRNXZSIZSA-N Clerodendrin H N C33H46O14 666.28876 665.2818694 0.614381884 [M-H]- 1.85 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Pentacarboxylic acids and derivatives - - - - - - C1[C@H]([C@@]([C@@H]2[C@@]([C@H]1OC(=O)C)([C@@]1([C@H]([C@@H](C2)O)OC(=O)[C@@](C)([C@@H](C)OC(=O)C)OC(=O)C)OC1)COC(=O)C)([C@H]1O[C@@H]2[C@@H](C1)C=CO2)C)C DENBIHXBJSFZFT-ZBMVDJILNA-N 5-Methylthio-D-ribose N C6H12O4S 180.04563 179.0380448 1.58416071 [M-H]- 5.112 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0001087 C03089 map01060;map01100;map00270 - - CSCC1C(C(C(O1)O)O)O OLVVOVIFTBSBBH-JDJSBBGDSA-N surugapyrrole B N C8H10N2O4 198.06406 197.0561847 2.904475971 [M-H]- 1.988 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - C1=CN(C(=C1)C(=O)NCCC(=O)O)O SYKRZHVRQXPZOX-UHFFFAOYSA-N Cadinane-4beta,5alpha,10beta-triol N C15H28O3 256.20385 255.196614 0.249717918 [M-H]- 7.437 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC(C)C1CCC(C2C1C(C(CC2)(C)O)O)(C)O MOTZIEZYHAAEBY-IWTMDLJTSA-N 4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline N C10H17NO7 263.1005 262.0933564 0.594429475 [M-H]- 1.97 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C20706 - - - C1C(CNC1C(=O)O)OC2C(C(C(O2)CO)O)O ABCIYWCIWZHVKW-BFZMHJHUSA-N (-)-Vallesamidine N C20H28N2 296.22525 295.2186425 2.33764883 [M-H]- 7.543 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Pyridoindoles - - - - - - CCC12CCCN3C1C4(CC2)C(CC3)C5=CC=CC=C5N4C OEXGDKRAUFQNRI-AFYVEPGGSA-N Thalifendine N C19H16NO4+ 322.10793 321.1011377 1.576216056 [M-H]- 5.267 - 3 C18 Alkaloids and derivatives Protoberberine alkaloids and derivatives - - - - - - - COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O OEGWOBMNQDATKP-UHFFFAOYSA-O Diosalol N C16H14O8 334.06887 333.0609207 1.943487952 [M-H]- 5.351 - 3 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - - - COC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=C(C=CC(=C3)O)O)O XISYFJYTHRPHCY-LSDHHAIUSA-N Versicolorin B N C18H12O7 340.05831 339.0518882 2.582457985 [M-H]- 4.907 - 3 C18 Benzenoids Anthracenes Anthraquinones - - C20575 map00254 LMPK13040035 - C1COC2C1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O BABJNKGTTYCTOO-ULCDLSAGSA-N 5Z-7-Oxozeaenol N C19H22O7 362.13655 361.1295778 0.90506729 [M-H]- 6.129 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues Zearalenones - HMDB0247027 - - - - CC1CC=CC(=O)C(C(CC=CC2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O NEQZWEXWOFPKOT-BYRRXHGESA-N Secosubamolide A N C22H40O4 368.29266 367.2852137 0.397241908 [M-H]- 9.892 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - CCCCCCCCCCCCCCCC=C(C(C(=O)C)O)C(=O)OC GLIPXQAGIQSPTQ-BIZYMNTOSA-N Zoamide C N C21H24N6O2 392.19607 391.1893384 1.449382219 [M-H]- 6.227 - 3 C18 Benzenoids Benzene and substituted derivatives - - - - - - - CC1C2=C(CCC3=C1N=C(N3)NC(=O)C(C)C)NC(=N2)NC(=O)C4=CC=CC=C4 YCDCJHKBEHWEIQ-GFCCVEGCSA-N (7Z,10Z)-hexadecadienoylcarnitine N C23H41NO4 395.30356 394.2960576 0.51211621 [M-H]- 7.556 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters - HMDB0240757 - - LMFA07070021 - CCCCCC=CCC=CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C XNGJEEKHLXXKLB-UTJQPWESSA-N 12,20-Dihydroxy-19-acetoxy-14-methylenegeranylnerol N C23H40O5 396.28758 395.2801624 0.296672593 [M-H]- 7.863 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(C)C(=C)CC(C(=CCCC(CCCC(=CCO)CO)COC(=O)C)C)O SSWGQMOHXYFBBU-AZUJWKMPSA-N ent-19-Acetoxy-14,15,16-trihydroxymanoyl oxide N C22H38O6 398.26684 397.2592311 0.775633937 [M-H]- 8.956 - 3 C18 Lipids and lipid-like molecules Prenol lipids Triterpenoids - - - - - - CC(=O)OCC1(CCCC2(C1CCC3(C2CCC(O3)(CO)C(CO)O)C)C)C QPAYHBCUXRMDDV-CSGHFTSRSA-N Dulxanthone G N C22H22O8 414.13147 413.1244089 0.57694119 [M-H]- 5.889 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - HMDB0034935 - - - - CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC4=C(C3=O)C(=CC(=C4OC)OC)OC)O)C UGQGBKCQHMQDQW-UHFFFAOYSA-N Dictamnoside I N C21H38O9 434.25158 433.2450162 1.695260031 [M-H]- 5.891 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC12CCC(C(C1C(CCC2O)(C)O)OC3C(C(C(C(O3)CO)O)O)O)C(C)(C)O VGXNFZRPOVNSBV-FFYOYHPJSA-N Stolonic acid B N C26H44O5 436.31887 435.3116134 0.099395795 [M-H]- 10.501 - 3 C18 Organoheterocyclic compounds Dioxanes 1,2-dioxanes - - - - - - CCCCC=CC=CCCCCCCCCC1CCC(O1)C2CCC(OO2)CC(=O)O GAPWLWSFQQHPET-RABNHCQVSA-N Xerophilusin VI N C22H30O9 438.18899 437.1818628 0.39435068 [M-H]- 6.031 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)O)C KAJBZGXKODDWJH-QVCHIIRQSA-N Kadsuphilin D N C24H28O10 476.16825 475.1616531 1.476510992 [M-H]- 5.56 - 3 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - CC1C(C2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)OC(=O)C)OCO4)OC)O)OC)OC)O LJYDZWWDYOTVGF-DNONXQKFSA-N Caudatoside E N C26H32O14 568.17921 567.1723636 0.798321134 [M-H]- 5.323 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C2C(C(C1O)OC(=O)C=CC3=CC(=C(C=C3)O)O)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC NMIKDMFSQVDXPC-LGIFJXGISA-N Antibiotic FR 900261 N C31H44N4O6 568.32609 567.3196046 1.433414106 [M-H]- 5.149 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)C4CO4 DYQZJCUKWTVTLH-HTUOISEFSA-N Osmanthuside I N C28H34O13 578.19995 577.1926679 0.031006722 [M-H]- 5.458 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(COC(=O)C=CC4=CC=C(C=C4)O)O IGGZLIGWWTVKMJ-BJMVGYQFSA-N Kadsuphilin C N C31H32O11 580.19447 579.1877838 1.057980378 [M-H]- 5.747 - 3 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)O)OC)OCO3)OC(=O)C LKQFNNXKAINCSP-USSMJDFPSA-N Malyngamide R N C30H47ClN2O7 582.30718 581.3002145 0.574428299 [M-H]- 9.899 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty amides - - - - - - CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=CC(=O)N1C(C(=CC1=O)OC)CO)OC)OC NMCDAOMWRMOQIT-NFXWNFFPSA-N Zizyvoside I N C25H40O12 532.25198 531.2453629 1.283014667 [M-H]- 5.472 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides - - - - - - CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)C=CC3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O SWOFNYOUVWQWHE-WLRUMOBRSA-N Eurostoside N C24H28O12 508.15808 507.1508974 0.230970207 [M-H]- 5.482 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - C1=CC(=CC=C1C=CC(=O)OCC2=CC(C3(C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O SSFSGTBTPVWUPA-WPOXAQQISA-N Broussonetine W N C18H31NO4 325.22531 324.2182071 0.606153909 [M-H]- 6.378 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)O GIIZXIOPWPQLLJ-AHCXZYCDSA-N Kalmiatin N C20H20O6 356.12599 355.1189478 0.723900533 [M-H]- 5.693 - 3 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - LMPK12112696 - CC1=C(C2=C(C(=C1OC)C)OC(=C(C2=O)OC)C3=CC=C(C=C3)OC)O OVSZMXIVNBBARU-UHFFFAOYSA-N Methylspinazaline N C11H8O6 236.03209 235.0249217 0.558023759 [M-H]- 5.399 - 3 C18 Benzenoids Naphthalenes Naphthoquinones - - - - - - CC1=CC(=C2C(=C1O)C(=O)C(=C(C2=O)O)O)O WXLPYHMWBMMBOS-UHFFFAOYSA-N L-Olivosyl-oleandolide N C26H44O10 516.29345 515.2863486 0.384728667 [M-H]- 6.262 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - C11991 map00522;map01130 LMPK04000032 - CC1CC2(CO2)C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)OC3CC(C(C(O3)C)O)O)C)C)C)O)C SBBLTTCUMKGRJI-GYHYDPCPSA-N (3R)-3,11-dihydroxyundecanoic acid N C11H22O4 218.15181 217.1442566 1.161718397 [M-H]- 5.869 - 3 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives - - - - - 86289862 C(CCCCO)CCCC(CC(=O)O)O AJJSOJHMFKDGHU-SNVBAGLBSA-N Trivalvone N C36H28N2O4 552.20491 551.198585 1.765613107 [M-H]- 5.03 - 3 C18 Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines - - - - - - CN1CCC2=CC(=C(C3=C2C1=C(C4=CC=CC=C43)C5=C6C7=C(C8=CC=CC=C85)C(=O)C(=CC7=CC=N6)OC)OC)OC WSLMUCJRIGJOSH-UHFFFAOYSA-N Altiloxin A N C15H24O4 268.16746 267.160326 0.619024482 [M-H]- 6.905 - 3 C18 Organoheterocyclic compounds Oxepanes - - - - - - - CC1(CCCC2(C13C(O3)CC(C2C(=O)O)(C)O)C)C LGLGMAPTXWEBIH-HFTJKPBSSA-N 2-hydroxyoctanedioic Acid N C8H14O5 190.08413 189.076316 2.704309329 [M-H]- 5.104 - 3 C18 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives - - - - - - C(CCC(C(=O)O)O)CCC(=O)O DHNJFWLYLQPITF-UHFFFAOYSA-N Botryolide A N C10H14O5 214.08413 213.0764864 1.605071945 [M-H]- 5.305 - 3 C18 Organoheterocyclic compounds Lactones - - - - - - - [C@@H]12[C@H](CC(=O)O[C@@H](C[C@H]3[C@@H]([C@H]1O2)O3)C)O BVFFUSVHPGHUFQ-ONCWJTSGNA-N Jioglutin D N C11H18O6 246.11034 245.1031259 0.348973834 [M-H]- 5.318 - 3 C18 Organoheterocyclic compounds Oxanes - - - - - - - COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO BVYJKUKAFKCKMT-GYQMHZIISA-N Yunngnin A N C12H10O6 250.04774 249.0404875 0.190148041 [M-H]- 5.279 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins - - - - - - COC1=C(C(=C(C2=C1C=CC(=O)O2)C=O)O)OC IVKYXTYKRIADDE-UHFFFAOYSA-N 4-Hydroxyphenylacetylglutamic acid N C13H15NO6 281.08994 280.0827088 0.244652761 [M-H]- 5.564 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0006061 C05595 map00350 - - C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O CYRKYXZJUIBBJX-UHFFFAOYSA-N Tsugicoline E N C15H24O5 284.16237 283.1552736 0.716543211 [M-H]- 5.784 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC1(CC2C(C1)C3(C4C(C2O)(COC4(C3O)O)O)C)C FCXUXPOAEWAEQN-CEJZWVSPSA-N Osmundalin N C12H18O8 290.10017 289.0935707 2.415544851 [M-H]- 4.902 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0031304 - - - - CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O KZOPXYPPFZYEHT-UHFFFAOYSA-N Cycloparvifloralone N C15H24O6 300.15729 299.1501392 0.497109119 [M-H]- 5.733 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC1CCC2(C13CC4(C(C2(COC(C3O)O4)C)(C)O)O)O NMVDVMIPBSSDSI-TYFONEDASA-N Cyrmenin A N C22H34N2O5 406.24677 405.2390473 1.040425712 [M-H]- 5.39 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CCCCCC=CC=C(C)C(=O)NC(=C)C(=O)NC(=COC)C(=O)OC VCWYTXXFJMLXBV-PBYGZRPHSA-N 6-keto Testosterone Enanthate N C26H38O4 414.27701 413.2697866 0.184968925 [M-H]- 7.75 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters - - - - - - CCCCCCC(=O)OC1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C MJJWFCLVIQKSSE-QJXQXWKHSA-N Zhankuic Acid A Methyl Ester N C30H42O5 482.30322 481.2963977 0.990369007 [M-H]- 7.665 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids - - - - - - CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)OC)C NZJIIJSJLBIJDO-RTMVVRFTSA-N Nidurufin N C20H16O8 384.08452 383.0775411 0.836042622 [M-H]- 6.114 - 3 C18 Benzenoids Anthracenes Anthraquinones - - - - - - CC12CCC(C(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O JJXUKZWOMSARJK-UUADDVKTSA-N Crenulatoside A N C27H46O10 530.3091 529.3016158 0.347322045 [M-H]- 8.646 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCC=C(C)CCC=C(C)C)O)O)O)O)O)O AYTSZOQQCRMDSJ-WXQMDYBVSA-N Methyl tumonoate A N C20H35NO4 353.25661 352.2495705 0.737407773 [M-H]- 6.728 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CCCCCCCC=C(C)C(C(C)C(=O)N1CCCC1C(=O)OC)O SZDORSKCYIOHRW-HOOHWIHRSA-N Rehmapicroside N C16H26O8 346.16277 345.1557864 0.914146776 [M-H]- 5.634 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 104056-82-8 - - - - - CC1=C(C(CCC1OC2C(C(C(C(O2)CO)O)O)O)(C)C)C(=O)O ITYUWPGZACWPPQ-QLDIZCGWSA-N Papyracon B N C14H20O5 268.13108 267.1238557 0.282478958 [M-H]- 5.935 - 3 C18 Organoheterocyclic compounds Oxanes - - - - - - - CC(C=C1CC(C23CC2C(OC3(C1=O)O)(C)C)O)O HQNZQIXSCCOBAL-HMBVZDBUSA-N 2-epi-25-Methyldolichosterone N C29H48O5 476.35018 475.3431698 0.608477877 [M-H]- 7.757 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - - - - - CC(C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(=C)C(C)(C)C)O)O HAOQPQZVDMAOKT-KYBOPWGVSA-N Isalexin N C9H7NO3 177.04259 176.0344943 4.494552927 [M-H]- 0.544 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Indolines - - - - - - COC1=CC=CC2=C1C(=O)C(=O)N2 LTERBHLYBWXCPT-UHFFFAOYSA-N Arillanin G N C25H30O14 554.16356 553.1560077 0.455257026 [M-H]- 5.378 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC=C(C=C1)C(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O JOCUNCZSUBRYEK-CSJXZEEZSA-N Torachrysone 8-O-beta-D-glucoside N C20H24O9 408.14203 407.1354244 1.701342376 [M-H]- 5.23 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC GHKWPHRULCFTBB-CZNQJBLBSA-N Rhyncoside D N C21H32O13 492.1843 491.1771965 0.399336775 [M-H]- 8.333 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3OC)CO)OC)O)O)O)O)O)O CLFLQEOCRODKDN-RZJFKOLTSA-N Homobutein 4-glucoside N C22H24O10 448.13695 447.1301302 1.071539457 [M-H]- 5.595 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12120104 - COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O GGEYANQDEGRTLH-MTZONIEDSA-N Anagyroidisoflavone B N C20H16O6 352.09469 351.0874604 0.199935279 [M-H]- 5.759 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Isoflavans - - - - - - CC1(C2C(O2)C3=C(O1)C=C4C(=C3O)C(=O)C(=CO4)C5=CC=C(C=C5)O)C VTCPKAZOZJPWSB-UHFFFAOYSA-N 4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid N C10H12O3S 212.05072 211.043768 1.64089556 [M-H]- 5.194 - 3 C18 Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives - - - - - - CCC1=CC=C(S1)C(=O)CCC(=O)O CQZPZVGEZHGESA-UHFFFAOYSA-N Sinapic acid ethyl ester N C13H16O5 252.09978 251.0925211 0.162860574 [M-H]- 5.559 - 3 C18 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives - - - - - - CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC DMQNLOWHFHPWEA-AATRIKPKSA-N Halfordin N C14H12O6 276.06339 275.0562793 0.685679256 [M-H]- 5.243 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins - - - - - - COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)OC)OC SHOQQSABOUVQLJ-UHFFFAOYSA-N 8-Chlororugulovasine A N C16H15ClN2O2 302.08221 301.0745427 1.215729192 [M-H]- 5.321 - 3 C18 Organoheterocyclic compounds Indoles and derivatives Indoles - - - - - - CC1=CC2(C(CC3=CNC4=C(C=CC2=C34)Cl)NC)OC1=O SDYOUVJWVNBXPX-BLLLJJGKSA-N Ciprostene N C22H36O4 364.26136 363.2539648 0.261473443 [M-H]- 9.244 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids 81703-55-1 HMDB0250270 - - - - CCCCCC(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C)O VKPYUUBEDXIQIB-QBPWRKFFSA-N demethylkotanin N C23H20O8 424.11582 423.1089098 0.919018387 [M-H]- 5.804 - 3 C18 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins - - - - - - CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)O WNAATGJTLYDMRY-UHFFFAOYSA-N Quanolirone II N C31H32O10 564.19955 563.1931723 1.634623739 [M-H]- 5.328 - 3 C18 Benzenoids Naphthacenes Tetracenequinones - - - - - - CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=CC(=CC6=C5O)C)O)O)O QNOJERQXICDFKV-UHFFFAOYSA-N Dibefurin N C18H16O8 360.08452 359.0774587 0.662851225 [M-H]- 5.556 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - CC1=C2COCC23C(=O)C(C1=O)(C45COCC4=C(C(=O)C3(C5=O)O)C)O QMHFCPLGUKRQDC-UHFFFAOYSA-N Validamine 7-phosphate N C7H16NO7P 257.06644 256.0591502 0.039744149 [M-H]- 1.356 - 3 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - C21216 map00525;map01130 - - C1C(C(C(C(C1N)O)O)O)COP(=O)(O)O WTRFKFAOQHUCRP-UOYQFSTFSA-N 7-Demethoxy-7-oxo-albocycline N C17H24O4 292.16746 291.1604473 0.983323731 [M-H]- 6.843 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CCC=C(C(=O)C=CC(C=CC(=O)OC1C)(C)O)C RZPYXXIOJYPPLT-LKSZNYMUSA-N Gibberellin A82 N C19H26O6 350.17294 349.1656622 0.063422294 [M-H]- 6.682 - 3 C18 Lipids and lipid-like molecules Prenol lipids Diterpenoids - - - - - - CC12C(CCC3(C1C(C45C3CCC(C4)C(C5)CO)C(=O)O)OC2=O)O UNOALJORZQRLGV-BFZXAUSBSA-N 2alpha-Hydroxytirotundin N C19H28O7 368.18351 367.1761333 0.208250625 [M-H]- 5.49 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - - - - - CC1CC2C(C(CC3(CC(C1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 UFLGQPOBCWRADC-UJALFQOCSA-N 12-epi-19-O-methyldeoxoscalarin N C28H44O4 444.32396 443.316792 0.297128784 [M-H]- 10.331 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesterterpenoids - - - - - 52951404 CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OCC5=CC4)OC)C)C)(C)C)C MGLNUFHGBIDJLB-NWLMTDSXSA-N epsilon-L-norlysyl pyrraline N C11H16N2O4 240.11101 239.1037175 0.031078996 [M-H]- 5.071 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - C1=C(N(C(=C1)C=O)CCCC(C(=O)O)N)CO UTUGCGABRJMXQS-JTQLQIEISA-N Pterolinus D N C17H18O7 334.10525 333.0987115 2.279291298 [M-H]- 5.661 - 3 C18 Benzenoids Phenols Methoxyphenols - - - - - - CC(C(C1=CC(=C(C=C1)OC)O)O)C23C(O2)C(=O)C(=CC3=O)OC XGVFUXKEPNXXRI-UHFFFAOYSA-N Apigenin 7-xyloside N C20H18O9 402.09509 401.0878047 0.036439923 [M-H]- 5.599 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12110341 - C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O ASMYXLDPYBVDFS-RXOPEKHWSA-N Eurystatin C N C22H36N4O5 436.26857 435.2606044 1.525578462 [M-H]- 5.649 - 3 C18 Phenylpropanoids and polyketides Macrolactams - - - - - - - CC1C(=O)C(=O)NC(C(=O)NCCCC(C(=O)N1)NC(=O)C=CCCC(C)C)C(C)C AFJZBVRODZOFAV-YIPYENEMSA-N Oxyayanin B 6-glucoside N C24H26O13 522.13734 521.1304593 0.80303397 [M-H]- 5.6 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12112936 - COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC)O ALZOYBHSLCQAQY-MEKVGDFYSA-N Sanguinolignan D N C22H18O9 426.09509 425.0885446 1.77107928 [M-H]- 5.382 - 3 C18 Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans - - - - - - CC(=O)OC(C1C(COC1=O)C(=O)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5 UABDDHIGAKYFRK-ONTRVFCTSA-N Kopsiyunnanine C1 N C21H26N2O2 338.19943 337.1919385 0.566100182 [M-H]- 10.022 - 3 C18 Organoheterocyclic compounds Pyrroles Substituted pyrroles - - - - - - CCC12CCCN3C1=C(C=C3COC)C4=CC=CC=C4NC(=O)CC2 FGHROJSHRIKSBW-OAQYLSRUSA-N Phorbasterone B N C28H44O4 444.32396 443.3167945 0.302689652 [M-H]- 9.93 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids - - - - - - CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OC)O)C)C VLOFDOVDZZTCKF-JYHGMIBOSA-N 6'-O-alpha-D-glucopyranosylloganic acid N C22H34O15 538.18978 537.1827895 0.575061267 [M-H]- 5.27 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O XCXZPJYVZYGBQA-VVHHMBAXSA-N Bispyribac N C19H18N4O8 430.11247 429.1044665 1.635535101 [M-H]- 5.194 - 3 C18 Organic oxygen compounds Organooxygen compounds Ethers - - C10915 - - - COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC RYVIXQCRCQLFCM-UHFFFAOYSA-N Norlichexanthone N C14H10O5 258.05282 257.0453401 0.697035561 [M-H]- 5.241 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 20716-98-7 - C10087 - - - CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O AQZHBCDRWFMXIN-UHFFFAOYSA-N 6-O-Veratroylcatalpol N C24H30O13 526.16864 525.1613197 0.038610518 [M-H]- 5.29 - 3 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC JPLOCWOFCUFHBG-PIAIVMLOSA-N Syringopicrogenin A N C18H20O6 332.12599 331.1184209 0.810137626 [M-H]- 5.796 - 3 C18 Lipids and lipid-like molecules Prenol lipids Monoterpenoids - - - - - - CC1C2C(CC1=O)C(=COC2O)C(=O)OCCC3=CC=C(C=C3)O OKZGYKILYVHZTQ-WSLQVLBBSA-N Pseudolaroside B N C14H18O9 330.09509 329.0879661 0.533509199 [M-H]- 2.222 - 3 C18 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins - - - - - - COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O JYFOSWJYZIVJPO-CBLPJQPBSA-N Ascocorynin N C18H12O5 308.06847 307.0614673 0.965003423 [M-H]- 1.31 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbonyl compounds - - - - - - C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O PNTORJXTFRBTDZ-UHFFFAOYSA-N 1,2-Dimethyl-6-hydroxy-7-methoxy-9,10-dihydrophenanthrene N C17H18O2 254.13068 253.1239088 2.08079115 [M-H]- 5.59 - 3 C18 Benzenoids Phenanthrenes and derivatives Hydrophenanthrenes - - - - - - CC1=C(C2=C(C=C1)C3=CC(=C(C=C3CC2)OC)O)C SJHDMNYCOUCGPR-UHFFFAOYSA-N buddlenol E N C31H36O11 584.22577 583.2192701 1.369436396 [M-H]- 5.655 - 3 C18 Lignans, neolignans and related compounds Furanoid lignans - - HMDB0304583 - - - - COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC DVTIDVKFFJRCAB-UHFFFAOYSA-N Jasmolactone B N C19H22O9 394.12639 393.1192285 0.351334611 [M-H]- 5.498 - 3 C18 Benzenoids Phenols Tyrosols and derivatives - - - - - - COC(=O)C1=COC(C2C1CC(=O)OCC2OCCC3=CC(=C(C=C3)O)O)O NPXNCEUATMBJHB-XIANHYIHSA-N Daidzin N C21H20O9 416.11073 415.1035316 0.244097428 [M-H]- 5.664 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 552-66-9 HMDB0033991 C10216 map00943 LMPK12050013 - C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O KYQZWONCHDNPDP-QNDFHXLGSA-N (R)-4-Phosphopantoate N C6H13O7P 228.03989 227.0334385 3.721040753 [M-H]- 5.619 - 3 C18 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters - - C18911 map00770;map01100 - - CC(C)(COP(=O)(O)O)C(C(=O)O)O SVZWVVFMSSSVKX-BYPYZUCNSA-N droxidopa N C9H11NO5 213.06372 212.0561632 1.205333442 [M-H]- 5.034 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 23651-95-8 HMDB0015627 - - - - C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O QXWYKJLNLSIPIN-JGVFFNPUSA-N 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside N C25H28O13 536.153 535.145353 0.647167436 [M-H]- 5.522 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12111417 - COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=C(C(=C(C=C4)O)OC)OC)OC DOOHDGFTLGCFTC-UHFFFAOYSA-N Poliothyrsin N C20H24O11 440.13186 439.1243601 0.454179913 [M-H]- 5.368 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O CONBSDUUQADCJD-QZFWYPLZSA-N Cystothiazole E N C17H22N2O2S2 350.11227 349.1044535 1.475213242 [M-H]- 5.249 - 3 C18 Organoheterocyclic compounds Azoles Thiazoles - - - - - - CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=O)C)OC DYTYLMNUPWHHGQ-VOTSOKGWSA-N AICAR N C9H15N4O8P 338.06275 337.0554747 0.072973151 [M-H]- 5.01 - 3 C18 Nucleosides, nucleotides, and analogues Imidazole ribonucleosides and ribonucleotides 1-ribosyl-imidazolecarboxamides - HMDB0001517 C04677 map00230;map00340;map01060;map01065;map01100;map01110;map01130;map04152 - - C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N NOTGFIUVDGNKRI-KHLHZJAASA-N Kalbretorine N C16H9NO4 279.05316 278.0457979 0.222496567 [M-H]- 8.425 - 3 C18 Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines - - - - - - C1OC2=C(O1)C(=O)C3=C(N4C=CC5=C4C(=CC=C5)C3=C2)O HVNOHBFJVVPTIS-UHFFFAOYSA-N 2-Amino-5-oxohexanoate N C6H11NO3 145.07389 144.0656649 6.376883683 [M-H]- 5.27 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C05825 map00310 - - CC(=O)CCC(C(=O)O)N KSIJECNNZVKMJG-UHFFFAOYSA-N derrusnin N C19H16O7 356.08961 355.0829691 1.850985506 [M-H]- 5.831 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Isoflav-3-enes - - - - LMPK12160032 - COC1=CC2=C(C(=C1)OC)C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)OC PZYZNVLXKYMURF-UHFFFAOYSA-N Serrulatoside N C27H42O14 590.25746 589.2505842 0.718637894 [M-H]- 5.446 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(C)CC(=O)OC1C2C(CC=C2CO)C(=CO1)COC3C(C(CC(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O QHFLEHBNWPQUDX-BOVNTEGRSA-N Glaucolide A N C23H28O10 464.16825 463.1616732 1.558067899 [M-H]- 5.489 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene lactones - - C09463 - - - CC(=C)C(=O)OC1CC(C(=O)CCC2(C(O2)C3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C DDRDDFBLSIAXPP-WMFJGPPASA-N Limazepine C N C15H16N2O3 272.11609 271.1089721 0.669211483 [M-H]- 5.184 - 3 C18 Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines - - - - - - CCC1=CN2C(C1)C=NC3=C(C2=O)C=CC(=C3O)OC FLGURYUVNVBBFP-JTQLQIEISA-N 5-Sulfosalicylate N C7H6O6S 217.98851 216.9809991 0.96730335 [M-H]- 4.961 - 3 C18 Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives - HMDB0011725 C16199 map00626 - - C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O YCPXWRQRBFJBPZ-UHFFFAOYSA-N Leu-Ala-Asp N C13H23N3O6 317.15869 316.1513895 0.001711509 [M-H]- 4.952 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)N ZRLUISBDKUWAIZ-CIUDSAMLSA-N Dehydrogaertneroside N C26H26O13 546.13734 545.1304841 0.813148304 [M-H]- 5.376 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)C(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O POWUQYYCVSQIAC-IVCVQUNTSA-N Tensyuic acid C N C13H20O6 272.12599 271.118907 0.797337715 [M-H]- 5.347 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives - - - - LMFA01170157 - CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O STUMFFBVBKIJSG-UHFFFAOYSA-N 6-Desmethylsideroxylin N C17H14O5 298.08413 297.0770782 0.832527844 [M-H]- 5.735 - 3 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - - - - - - CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC IFIBDPUYMKDGNN-UHFFFAOYSA-N Phaffiaol N C25H44O3 392.32904 391.3217836 0.11116796 [M-H]- 9.294 - 3 C18 Benzenoids Phenols Methoxyphenols - - - - LMPK15010012 - CCCCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O PCBROMAIRGVTNX-UHFFFAOYSA-N (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid N C27H46O4 434.33961 433.3319128 0.914434527 [M-H]- 10.941 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - - - LMST04030153 - CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C ITZYGDKGRKKBSN-RXDNHGQQSA-N 5,6,3'-Trimethoxyflavone N C18H16O5 312.09978 311.0927813 0.965473305 [M-H]- 5.728 - 3 C18 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids - HMDB0037330 - - LMPK12110104 - COC1=C(C2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)OC)OC XRARMLJTDKCRRO-UHFFFAOYSA-N Sargachromanol G N C27H38O4 426.27701 425.2706434 2.189739419 [M-H]- 9.988 - 3 C18 Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids - - - - - - CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)C(=O)C(C=C(C)C)O)O CBIUHPWNXBUXBG-AZIDNILZSA-N 3,3'-Dimethylbisphenol A N C17H20O2 256.14633 255.1391889 0.620251323 [M-H]- 7.127 - 3 C18 Benzenoids Benzene and substituted derivatives Diphenylmethanes - - C14339 - - - CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O YMTYZTXUZLQUSF-UHFFFAOYSA-N 5-Hydroxy-6-methoxy-3',4'-methylenedioxyfurano[2'',3'':7,8]flavanone N C19H14O7 354.07396 353.0668158 0.440026671 [M-H]- 5.339 - 3 C18 Phenylpropanoids and polyketides Flavonoids Furanoflavonoids and dihydrofuranoflavonoids - - - - LMPK12140625 - COC1=C(C2=C(C3=C1OC=C3)OC(CC2=O)C4=CC5=C(C=C4)OCO5)O NDRSNJAZIATHAK-UHFFFAOYSA-N Ipanguline D10 N C18H31NO6 357.21514 356.2080925 0.706911362 [M-H]- 5.827 - 3 C18 Organoheterocyclic compounds Pyrrolizidines - - - - - - - CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1C(CC2)O)O QGMFKSHYVNTQIZ-WUPNXCOWSA-N Diethylstilbestrol diphosphate N C18H22O8P2 428.07899 427.0716378 0.122056212 [M-H]- 5.112 - 3 C18 Phenylpropanoids and polyketides Stilbenes - - - C08145 - - - CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O NLORYLAYLIXTID-ISLYRVAYSA-N Pestalotheol D N C16H20O4 276.13616 275.1290103 0.544321693 [M-H]- 6.315 - 3 C18 Organoheterocyclic compounds Benzopyrans 1-benzopyrans - - - - - - CC1(CC(=O)C2=C(O1)C=C3CC(OC3=C2)C(C)(C)O)C CGEURPDLOCVPML-UHFFFAOYSA-N Acutissimalignan B N C20H20O6 356.12599 355.1188724 0.512306594 [M-H]- 7.312 - 3 C18 Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans - - - - - - COC1=C(C=CC(=C1)CC2COC(=O)C2=CC3=CC(=C(C=C3)O)OC)O RJVKWKAOIHNOQD-VLHYRRCOSA-N Ophiopogonone A N C18H14O6 326.07904 325.0717916 0.158377705 [M-H]- 6.364 - 3 C18 Phenylpropanoids and polyketides Homoisoflavonoids Homoisoflavones - - C17471 - - - CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O BBYSWXUKFBVXAO-UHFFFAOYSA-N 12-Methoxyajmaline N C21H28N2O3 356.20999 355.2019837 1.982947794 [M-H]- 8.333 - 3 C18 Alkaloids and derivatives Ajmaline-sarpagine alkaloids - - - - - - - c1cc(c2c(c1)[C@@]13[C@@H](N2C)[C@H]2N4[C@@H](C1)[C@H]([C@@H](C2)[C@@H]([C@H]4O)CC)[C@H]3O)OC KUBDJMLJJSNNQD-GZMWKVNLNA-N Saliniketal A N C22H37NO5 395.26717 394.2599591 0.225538521 [M-H]- 8.817 - 3 C18 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids - - - - - - CC1C2CCC(O2)(OC1C(C)C(C(C)C(C(C)C=CC=C(C)C(=O)N)O)O)C GRVRRAOIXXYICO-XVBWCICRSA-N 2,3,4,5,2',3',4',6'-Octamethoxychalcone N C23H28O9 448.17334 447.1667292 1.537809304 [M-H]- 5.639 - 3 C18 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids - - - - - LMPK12120352 - COC1=CC(=C(C(=C1C(=O)C=CC2=CC(=C(C(=C2OC)OC)OC)OC)OC)OC)OC KQMYMHDMSRHGLM-MDZDMXLPSA-N tryptoquialanone N C25H22N4O6 474.15394 473.1458298 1.708793893 [M-H]- 5.541 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(=O)C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O QLMUATZHXYBJMO-MOADCYBESA-N Catalpol N C15H22O10 362.1213 361.1143515 0.970566131 [M-H]- 5.171 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 2415-24-9 HMDB0242754 C09773 - LMPR0102070007 - C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O LHDWRKICQLTVDL-PZYDOOQISA-N 2-Deoxy-5,20,26-trihydroxyecdysone 20,22-acetonide N C30H48O8 536.33492 535.3282137 1.106904777 [M-H]- 7.139 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives - - - - - - CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CCC(C5)O)C)O)C)O)CCC(C)(CO)O)C MENIOZHCBSKIIJ-FHOYITCCSA-N 3alpha-Hydroxy-8alpha-acetoxy-3-desoxo-11beta,13-dihydroparishin A N C17H24O6 324.15729 323.1495631 1.316970539 [M-H]- 6.1 - 3 C18 Organoheterocyclic compounds Lactones Gamma butyrolactones - - - - - - CC1C2C(CC(C3CC(C(=C3C2OC1=O)C)O)(C)O)OC(=O)C HESYZWSIXKPOGQ-JCXGAQQHSA-N Isoorientin 7,3',4'-trimethyl ether N C24H26O11 490.14751 489.140571 0.736471543 [M-H]- 5.576 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12111058 - COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4C(C(C(C(O4)CO)O)O)O)O)OC BEOVASOPYVJANG-UVSQBFDBSA-N Puerarin 6''-acetate N C23H22O10 458.1213 457.1131963 1.754340645 [M-H]- 5.434 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides - - - - LMPK12050006 - CC(=O)OCC1C(C(C(C(O1)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O WXJZLIXXIFBNNP-FROFXIEOSA-N Dicranin N C18H26O2 274.19328 273.1862229 0.885848319 [M-H]- 7.348 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates - - - - LMFA01031109 - CCC=CCC=CCC=CCC#CCCCCC(=O)O UXMMIMGEKFYPFK-PDBXOOCHSA-N Elephantorrhizol N C15H14O8 322.06887 321.0617036 0.414930704 [M-H]- 4.719 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavans - - - - LMPK12020151 - C1C(C(OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O PONGJRZSHJPTOF-LKFCYVNXSA-N Strictoloside N C16H22O12 406.11113 405.1039969 0.410959535 [M-H]- 5.107 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - COC(=O)C1=COC(C2C1(CC(C2=O)O)O)OC3C(C(C(C(O3)CO)O)O)O NQSPWJNPZSDSTK-QNCYGNMUSA-N Euplectin N C17H10O5 294.05282 293.0452721 0.842908951 [M-H]- 5.404 - 3 C18 Organoheterocyclic compounds Naphthopyrans Naphthopyranones - - - - - - CC1=CC(=O)C2=C(O1)C3=C(C4=C(C=CC4=O)C=C3C=C2O)O YMHHRZDSHVZLHL-UHFFFAOYSA-N Tricalysioside U N C26H46O8 486.31927 485.3122539 0.583734638 [M-H]- 6.484 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides - - - - - - CC(=CCO)CCC1C2(CCC(C(C2CCC1(C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O)C FCBACUGWODQDAW-ITGYZVCLSA-N (20s)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol N C29H50O4 462.37091 461.3637147 0.226472366 [M-H]- 10.698 - 3 C18 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives - - - - - 53316568 CCC(CCC(C)(C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O)O)C(C)C QQIRXWCVWAZWTD-WSLQZDJSSA-N Sesartemin N C23H26O8 430.16277 429.1546227 1.969744564 [M-H]- 5.236 - 3 C18 Lignans, neolignans and related compounds Furanoid lignans - - HMDB0038931 C10884 - - - COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC DHWUVPPRBIJJKS-VUEDXXQZSA-N Buxifoliadine-F N C16H11NO4 281.06881 280.0616571 0.523347845 [M-H]- 6.528 - 3 C18 Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines - - - - - - COC1=C2C(=C3C=COC3=C1)NC4=C(C2=O)C=CC=C4O BNTZGUBSNBFJJA-UHFFFAOYSA-N Brittonin B N C19H22O6 346.14164 345.1342811 0.170138279 [M-H]- 6.078 - 3 C18 Phenylpropanoids and polyketides Stilbenes - - - - - - - COC1=CC(=CC2=C1OCO2)CCC3=CC(=C(C(=C3)OC)OC)OC ZOOBPPCDULZPJQ-UHFFFAOYSA-N Sieboldin N C21H24O11 452.13186 451.1245981 0.084275048 [M-H]- 5.433 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12120530 - C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O XJHMLSKQZFKMLL-QNDFHXLGSA-N Stizolobate N C9H9NO6 227.04299 226.0354846 0.904608502 [M-H]- 5.014 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - C06047 map00350 - - C1=C(C=C(OC1=O)C(=O)O)CC(C(=O)O)N KQZBVNZAEQASKU-UHFFFAOYSA-N TXB1 N C20H36O6 372.25119 371.2442107 0.861518648 [M-H]- 6.673 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Eicosanoids 64626-32-0 - - - LMFA03030008 - CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O JSDWWNLTJCCSAV-RLBQWBRQSA-N 9,17-Octadecadiene-12,14-diyne-1,11,16-triol N C18H26O3 290.1882 289.18109 0.654681906 [M-H]- 7.316 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - C=CC(C#CC#CC(C=CCCCCCCCCO)O)O MLGPZCOVWKAPPH-NTEUORMPSA-N Gabaculine N C7H9NO2 139.06333 138.0550512 7.038823398 [M-H]- 5.314 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - HMDB0251519 C12110 - - - C1C(C=CC=C1C(=O)O)N KFNRJXCQEJIBER-UHFFFAOYSA-N NMNH N C11H17N2O8P 336.07226 335.0639635 2.96499501 [M-H]- 1.288 - 3 C18 Nucleosides, nucleotides, and analogues Pyridine nucleotides Nicotinamide nucleotides - HMDB0304437 C21113 - - - C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)O)O)O XQHMUSRSLNRVGA-TURQNECASA-N Lamiide N C17H26O12 422.14243 421.1360398 2.155125603 [M-H]- 5.2 - 3 C18 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 27856-54-8 - C11644 - - - CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O VFYACENSDOLJGQ-SNONCDODSA-N Phe-Trp-Ala N C23H26N4O4 422.19541 421.1878981 0.501793035 [M-H]- 8.594 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)N BPIFSOUEUYDJRM-DCPHZVHLSA-N Sphenostylin D N C22H26O7 402.16785 401.1608174 0.66490951 [M-H]- 5.409 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids - - - - LMPK12070121 - CC(C)(CCC1=C2C(=CC(=C1OC)OC)C3(COC4=C(C3O2)C=CC(=C4)O)O)O WBVOLBHXLNDIRL-UHFFFAOYSA-N Stilbostemin B 3'-beta-D-glucopyranoside N C21H26O7 390.16785 389.1612594 1.818235649 [M-H]- 5.494 - 3 C18 Phenylpropanoids and polyketides Stilbenes Stilbene glycosides - - - - - - CC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)CCC3=CC=CC=C3)O WTRYYJMNPMGQFI-YMQHIKHWSA-N 2-Deoxystreptamine 4-phosphate N C6H15N2O6P 242.06677 241.0598277 1.477586953 [M-H]- 5.014 - 3 C18 Organic oxygen compounds Organooxygen compounds Alcohols and polyols - - C03980 - - - C1C(C(C(C(C1N)OP(=O)(O)O)O)O)N UBXDUQZBZKTGSW-FPRJBGLDSA-N Pochonin F N C18H20O5 316.13108 315.1233881 1.239669462 [M-H]- 6.156 - 3 C18 Phenylpropanoids and polyketides Macrolides and analogues - - - - - - - CC1CC=CC(CC=CC(=O)CC2=C(C(=CC=C2)O)C(=O)O1)O NIMIQOAJWDUION-PSSJVONPSA-N Saframycin R N C31H34N4O10 622.2275 621.2195033 1.119765881 [M-H]- 5.492 - 3 C18 Benzenoids Benzene and substituted derivatives Benzazocines - - - - - - CC1=C(C2=C(C3C4CC5=C(C(N4C(C(C2)N3C)C#N)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)OC(=O)CO)O GATZXGIUISULHU-WDDJOWQOSA-N Pongaglabol N C17H10O4 278.05791 277.0503171 1.053517467 [M-H]- 5.611 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavones - - - - LMPK12110162 - C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3O)OC=C4 USQMGTCZKGEZKA-UHFFFAOYSA-N ISOPROPYL BETA-D-GLUCOPYRANOSIDE N C9H18O6 222.11034 221.1026891 1.579748912 [M-H]- 5.285 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - HMDB0032705 - - - - CC(C)OC1C(C(C(C(O1)CO)O)O)O UOEFDXYUEPHESS-SYHAXYEDSA-N Licoagroside C N C22H20O10 444.10565 443.0992942 2.126051916 [M-H]- 5.351 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Coumestans - - - - - - COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC3=O MCZJEXQGWXOYBF-DRASZATQSA-N chlortetracycline N C22H23ClN2O8 478.1143 477.1076236 1.304258513 [M-H]- 5.14 - 3 C18 Phenylpropanoids and polyketides Tetracyclines - 57-62-5 HMDB0248728 C06571 map00253;map01057;map01130 LMPK07000004 - CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O DHPRQBPJLMKORJ-XRNKAMNCSA-N (-)-Falcarinol N C17H24O 244.18272 243.1753542 0.26964533 [M-H]- 5.93 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - LMFA05000689 - CCCCCCCC=CCC#CC#CC(C=C)O UGJAEDFOKNAMQD-QXPKXGMISA-N H-Pro-Asp-OH N C9H14N2O5 230.09027 229.0828554 0.497917226 [M-H]- 2.087 - 3 C18 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues - - - - - - C1CC(NC1)C(=O)NC(CC(=O)O)C(=O)O GLEOIKLQBZNKJZ-WDSKDSINSA-N Palmitoyl dopamine N C24H41NO3 391.30864 390.3013043 0.091121607 [M-H]- 9.352 - 3 C18 Benzenoids Phenols Benzenediols 136181-87-8 - - - - - CCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O TWJJFOWLTIEYFO-UHFFFAOYSA-N (+)-Rauflexine N C21H24N2O2 336.18378 335.1760825 1.18238705 [M-H]- 9.491 - 3 C18 Alkaloids and derivatives Ajmaline-sarpagine alkaloids - - - - - - - CC=C1CN2C3CC1C4C2CC5(C3N(C6=C5C=CC(=C6)OC)C)C4=O LEHVAVBEMNLCAM-BHHHOUBPSA-N 5'-O-beta-D-glucosyl dihydroascorbigen N C21H27NO11 469.15841 468.1506278 1.027789237 [M-H]- 5.405 - 3 C18 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates - - - - - - C1=CC=C2C(=C1)C(=CN2)CC3(C(C(OC3=O)C(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O VYKGRASPXUUIKX-LGDVWLEWSA-N Mollupentin 2''-O-rhamnoside N C26H28O13 548.153 547.1458571 0.286531111 [M-H]- 5.529 - 3 C18 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides - - - - LMPK12110235 - CC1C(C(C(C(O1)OC2C(C(COC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O LLZRWOGJPVYDHM-NUSORRMESA-N Tetracenomycin B1 N C20H14O6 350.07904 349.0718665 0.361449634 [M-H]- 6.106 - 3 C18 Benzenoids Naphthacenes Tetracenequinones - - C12377 map01130;map01057 - - CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O CXOLVKMMHKZPPM-UHFFFAOYSA-N 6'-O-Desmethylterphenyllin N C19H16O5 324.09978 323.0924012 0.243052084 [M-H]- 6.222 - 3 C18 Benzenoids Benzene and substituted derivatives Terphenyls - - - - - - COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O ZMEOGHAIJYBVMI-UHFFFAOYSA-N Myriaporone 4 N C19H32O7 372.21481 371.2071479 0.972698929 [M-H]- 6.063 - 3 C18 Lipids and lipid-like molecules Fatty Acyls Fatty alcohols - - - - - - CCC(=O)CC(C(CO)C(=O)C(CO)C(C1(C(O1)C(C)C=CC)C)O)O SEOOELCVWMBGMD-MYFXUMFZSA-N Methylnissolin 3-O-glucoside N C23H26O10 462.1526 461.1460791 1.685824617 [M-H]- 5.376 - 3 C18 Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids - - - - LMPK12070036 - COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC PCIXSTFFMHVOMF-FPDANSLFSA-N Flabellinol N C28H42O3 426.3134 425.3064274 0.768044087 [M-H]- 10.479 - 3 C18 Benzenoids Fluorenes - - - - - - - CC1=CC(=C2C(=C1OC)CC3C2(CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O PCJLFCANHKSKCL-XVDIEDCOSA-N METABOLITES_END #END