#METABOLOMICS WORKBENCH Ghizal_20251013_024138 DATATRACK_ID:6557 STUDY_ID:ST004291 ANALYSIS_ID:AN007136 PROJECT_ID:PR002709 VERSION 1 CREATED_ON October 14, 2025, 3:28 pm #PROJECT PR:PROJECT_TITLE Deconvolution of the on-target activity of plasmepsin V peptidomimetics in P. PR:PROJECT_TITLE falciparum parasites PR:PROJECT_SUMMARY Plasmepsin V (PMV), an essential aspartyl protease, plays a critical role during PR:PROJECT_SUMMARY the asexual blood stage of infection of Plasmodium by enabling the export of PR:PROJECT_SUMMARY parasite proteins into the host red blood cell. This export is vital for PR:PROJECT_SUMMARY parasite survival and pathogenesis, making PMV an attractive target for PR:PROJECT_SUMMARY antimalarial drug development. Peptidomimetic inhibitors designed to mimic the PR:PROJECT_SUMMARY natural substrate of PMV have demonstrated potent parasite-killing activity by PR:PROJECT_SUMMARY blocking protein export. While these compounds have been instrumental in PR:PROJECT_SUMMARY validating PMV as a bona fide antimalarial target, inconsistencies between their PR:PROJECT_SUMMARY biochemical potency and cellular activity have raised questions regarding their PR:PROJECT_SUMMARY precise mechanism of action. In this study, we employed chemoproteomic PR:PROJECT_SUMMARY approaches, including solvent induced protein precipitation and intact-cell PR:PROJECT_SUMMARY thermal profiling, to demonstrate PMV target engagement by the peptidomimetics. PR:PROJECT_SUMMARY To further support these findings, we generated parasite lines exhibiting PR:PROJECT_SUMMARY reduced sensitivity to peptidomimetics. Through whole-genome sequencing of these PR:PROJECT_SUMMARY parasite lines, a single nucleotide variant within the pmv gene was revealed. PR:PROJECT_SUMMARY This mutation was later validated using reverse genetics, confirming its role in PR:PROJECT_SUMMARY mediating resistance. Together, these data provide strong evidence that the PR:PROJECT_SUMMARY peptidomimetics exert their antimalarial activity by directly targeting PMV. PR:PROJECT_SUMMARY These findings further support the potential of PMV as a validated and promising PR:PROJECT_SUMMARY target for future antimalarial drug development. PR:INSTITUTE Monash University PR:LAST_NAME Siddiqui PR:FIRST_NAME Ghizal PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia PR:EMAIL ghizal.siddiqui@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Metabolomics analysis of Plasmodium falciparum asexual-stage parasites treated ST:STUDY_TITLE with plasmepsin V peptidomimetics - 16 hour treatment ST:STUDY_SUMMARY 3D7 Plasmodium falciparum parasites were treated with plasmepsin V peptidometics ST:STUDY_SUMMARY (16h) to check for pertrubation of metabolism. Following treatment, parasites ST:STUDY_SUMMARY were harvested and metabolism analysed. It was observed that following 16 h ST:STUDY_SUMMARY incubation, parasites changed their peptide signature and was concluded that ST:STUDY_SUMMARY these inhibitors may perturb peptide metabolism. ST:INSTITUTE Monash University ST:LAST_NAME Siddiqui ST:FIRST_NAME Ghizal ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia ST:EMAIL ghizal.siddiqui@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 #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 - P_E24_I_024_1_1_a Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(sample_name)=P_E24_I_024_1_1_a; treatment=WEHI-024-0.9uM-16h_1 SUBJECT_SAMPLE_FACTORS - P_E24_I_024_1_2_b Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(sample_name)=P_E24_I_024_1_2_b; treatment=WEHI-024-0.9uM-16h_2 SUBJECT_SAMPLE_FACTORS - P_E24_I_024_2_1_c Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(sample_name)=P_E24_I_024_2_1_c; treatment=WEHI-024-0.9uM-16h_3 SUBJECT_SAMPLE_FACTORS - P_E24_I_024_2_2_d Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(sample_name)=P_E24_I_024_2_2_d; treatment=WEHI-024-0.9uM-16h_4 SUBJECT_SAMPLE_FACTORS - P_E24_I_601_1_1_a Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(sample_name)=P_E24_I_601_1_1_a; treatment=WEHI-601-0.9uM-16h_1 SUBJECT_SAMPLE_FACTORS - P_E24_I_601_1_2_b Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(sample_name)=P_E24_I_601_1_2_b; treatment=WEHI-601-0.9uM-16h_2 SUBJECT_SAMPLE_FACTORS - P_E24_I_601_2_1_c Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(sample_name)=P_E24_I_601_2_1_c; treatment=WEHI-601-0.9uM-16h_3 SUBJECT_SAMPLE_FACTORS - P_E24_I_601_2_2_d Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(sample_name)=P_E24_I_601_2_2_d; treatment=WEHI-601-0.9uM-16h_4 SUBJECT_SAMPLE_FACTORS - P_E24_I_601_3_e Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(sample_name)=P_E24_I_601_3_e; treatment=WEHI-601-0.9uM-16h_5 SUBJECT_SAMPLE_FACTORS - P_E24_I_DMSO_1_1_a Sample source:iRBC | factor:DMSO RAW_FILE_NAME(sample_name)=P_E24_I_DMSO_1_1_a; treatment=DMSO_1 SUBJECT_SAMPLE_FACTORS - P_E24_I_DMSO_1_2_b Sample source:iRBC | factor:DMSO RAW_FILE_NAME(sample_name)=P_E24_I_DMSO_1_2_b; treatment=DMSO_2 SUBJECT_SAMPLE_FACTORS - P_E24_I_DMSO_2_2_c Sample source:iRBC | factor:DMSO RAW_FILE_NAME(sample_name)=P_E24_I_DMSO_2_2_c; treatment=DMSO_3 SUBJECT_SAMPLE_FACTORS - P_E24_I_DMSO_2_3_d Sample source:iRBC | factor:DMSO RAW_FILE_NAME(sample_name)=P_E24_I_DMSO_2_3_d; treatment=DMSO_4 #COLLECTION CO:COLLECTION_SUMMARY Pf3D7 Plasmodium falciparum infected red blood cells (iRBCs) were grown in RPMI CO:COLLECTION_SUMMARY medium containing hypoxanthine and 0.5% (wt/vol) Albumax (Gibco). For the 16-h CO:COLLECTION_SUMMARY treatment, parasites were tightly synchronised to 0 ± 2 h by magnet harvesting CO:COLLECTION_SUMMARY late stage segmented schizonts, adding the magnet elute to uninfected red blood CO:COLLECTION_SUMMARY cells (RBCs) and performing sorbitol lysis 2 h later. Parasites were cultured CO:COLLECTION_SUMMARY for a further 6 h (~6-8 hpi). CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY 6-8 hpi parasite infected red blood cells were treated with compounds referred TR:TREATMENT_SUMMARY as (Walter and Eliza Hall Institute (WEHI-601)) or (WEHI-024) at 0.9 µM for 16 TR:TREATMENT_SUMMARY h. Untreated controls contained equivalent amounts of dimethyl sulfoxide (DMSO; TR:TREATMENT_SUMMARY as a vehicle). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After drug treatments, metabolites of infected RBCs (iRBCs) were collected as SP:SAMPLEPREP_SUMMARY previously described (doi: 10.1128/AAC.01226-16), with minor modifications. SP:SAMPLEPREP_SUMMARY Metabolites of iRBCs in the 16 h treatments were extracted in 200 µl of SP:SAMPLEPREP_SUMMARY methanol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite analysis was performed by liquid chromatography-mass spectrometry CH:CHROMATOGRAPHY_SUMMARY LC-MS using hydrophilic interaction liquid chromatography (HILIC) and CH:CHROMATOGRAPHY_SUMMARY high-resolution (Q-Exactive Orbitrap, Thermo Fisher) MS. Briefly, samples (10 CH:CHROMATOGRAPHY_SUMMARY μL) were injected onto a Dionex RSLC U3000 LC system (Thermo) fitted with a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC column (5 μm particle size, 4.6 by 150 mm; Merck) and 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate (A) and acetonitrile (B) were used as the mobile phases. A 30 min CH:CHROMATOGRAPHY_SUMMARY gradient starting from 80% B to 50% B over 15 mins, followed by washing at 5% B CH:CHROMATOGRAPHY_SUMMARY for 3 mins and re-equilibration at 80% B, was used. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT A 30 min gradient starting from 80% B to 50% B over 15 mins, followed by washing CH:FLOW_GRADIENT at 5% B for 3 mins and re-equilibration at 80% B, was used. CH:FLOW_RATE 0.35 ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS with a heated electrospray source operating in positive and negative modes MS:MS_COMMENTS (rapid switching) and a mass resolution of 35,000 from m/z 85 to 1275. Sample MS:MS_COMMENTS injections within the experiment were randomized to avoid any impact of MS:MS_COMMENTS systematic instrument drift on metabolite signals. Retention times for ∼350 MS:MS_COMMENTS authentic standards were checked manually to aid metabolite identification. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalised ion counts MS_METABOLITE_DATA_START Samples P_E24_I_024_1_1_a P_E24_I_024_1_2_b P_E24_I_024_2_1_c P_E24_I_024_2_2_d P_E24_I_601_1_1_a P_E24_I_601_1_2_b P_E24_I_601_2_1_c P_E24_I_601_2_2_d P_E24_I_601_3_e P_E24_I_DMSO_1_1_a P_E24_I_DMSO_1_2_b P_E24_I_DMSO_2_2_c P_E24_I_DMSO_2_3_d Factors Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO LysoPE(0:0/20:4) 147425.1563 252189.0625 531727.75 613570.625 476480.625 574921 386383.6563 428479.4688 439186.7188 133175.5625 306973.9063 194310.0625 211927.2344 N-hydroxy-N-succinylcadaverine 105024.7734 105349.6719 73962.01563 65151.41797 125910.7969 125643.9844 63553.07031 70517.84375 200244.5938 97762.83594 119934.9688 0 43302.51172 LysoPE(0:0/18:2) 187728.9063 227470.1875 257815.1719 297698.5313 304014.7188 262134.4375 327613.3125 220189.2656 378232.9688 177758.7031 183326.4375 136229.6563 168287.4063 Sambutoxin 397276.7813 458739.7813 798490.25 903919.4375 799668.4375 622905.25 973735.3125 748298.375 875446.875 355954.9688 468034.0313 442903.5 541537 3,3'-Thiobispropanoic acid 199695.6563 107686.7422 88429.44531 87396.21094 205843.5 164359.2188 24148.79492 49463.78125 177604.8281 92324.5625 93235.02344 60724.20313 34168.49219 PC(15:1) 425355.4063 703028.3125 891435.1875 844139.625 948292.1875 720113.4375 891216.875 706946.625 1128328.875 394237.5625 579341.5 417887.9063 592840.1875 N2-Succinyl-L-ornithine 67198.33594 96907.63281 55200.85156 94813.5625 73903.96875 107511.4063 72481.78125 91129.17188 250082 82899.95313 91140.66406 26915.38477 73864.35938 1-Oleoylglycerophosphoserine 164958.7188 216061.9688 146250.0625 185665.7188 240547.6719 257402.625 165049.6094 192305.2031 387932.4688 206682.9844 201985.7969 0 172844.0938 Phosphoenolpyruvic acid 164587.8906 207530.7188 467442.5313 737281.4375 276014.8125 248151.2969 502982.125 756159.6875 764165.5 175328.9375 254942.625 256247.2969 515147.75 Ala/Glu/Ile/Pro/Thr 1275194.875 1795113.25 981408.375 1237500 1498025.5 1983960.375 1059307 1087494.875 2005874.5 1499849.625 1384333.125 0 726919.0625 Dihydrozeatin-O-glucoside 185364.2969 189480.4375 93265.72656 126275.4141 237451.375 257322.375 104063.9063 93826.51563 278258.25 176969.4844 211828.8125 0 83735.20313 Alanyl-Serine 159553.1563 175052.4219 94006.41406 131076.6563 201142.3438 244324.0313 113002.6953 117719.3438 300861.6875 179827.5 196749.9063 11687.84668 88424.57031 Lactic acid 1860673 2287837 1312598.875 1656446.875 2062095.25 2521221 1672188.625 1424287.875 6826243 1763058.25 2389197 1953407.125 1068048.625 1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 211299.125 203672.1719 267108.25 324594.125 286328.1875 212217.0313 356401.5625 235191.625 413705 162254.1875 192784.9219 142883.1406 247272.3281 PE(P-18:1/22:5) 897598.4375 516044.4688 878171.125 607401.1875 1812081.5 1472785.5 959164.375 938395.4375 1360611.125 692952.4375 716260.4375 949466.5625 883929.3125 6-Hydroxy-R-acenocoumarol 35930.9375 32217.15234 29971.44141 36105.20703 172210.8438 133909.4688 34164.44141 39268.22656 27923.14844 34462.57422 99842.29688 40172.97656 31601.16016 Ala/Lys/Ala/Ala 49990.50391 41663.36328 27784.17578 39684.82031 43411.07422 72066.07031 31857.8418 32823.79688 102855.5234 47267 63438.05469 0 33562.15234 N2-hydroxy-L-tryptophan 90077.05469 73919.98438 58726.45703 74313.71875 159617.4063 176701.75 80482.57813 75200.73438 74561.03125 35213.12109 145983.3906 74971.64063 33445.12891 Glutaminyltyrosine 143880.3125 205071.1875 116911.3906 139548.3906 168032.375 175128.0313 105551.6172 106295.5 234784.0156 138566.1719 152723.3438 0 114057.8203 methanofuran biosynththesis intermediate MF3 221809.0781 204215.1719 116162.1172 169704.0625 317413.8125 326527.9063 157340.9844 153543.5781 389156.9063 272668.125 256007.2656 38558.33984 125414.6328 GDP-3,6-dideoxy-D-galactose 58466.96875 96301.71875 69001.82031 78687.11719 63318.01563 102932.125 68011.17188 64229.4375 78335.02344 52371.38281 59464.97266 31263.98828 56296.75 CDP-Ethanolamine 327221.125 342992.8125 177445.0156 206155.7656 377235.9688 445557.7813 185616.5 185028.0938 432324.0938 333786.7813 356860.4375 10200.97754 167069.1406 Pyrophosphate 65046.02344 78746.39063 142703.7969 194572.5156 80956.59375 75534.15625 165361.0781 195102.8438 220145.1094 70737.26563 106120.25 84557.10156 133943.2188 Polystyrene sulfonate 166016.4219 506862.5625 97003.71094 0 121631.2578 269780.6563 309490.375 71558.82813 302319.2188 99902.03125 375835.75 102898.2656 0 O-Acetylserine 644308.5 444737.9688 119682.3828 167017.3281 1014683.188 968395.9375 179569.5156 177342.5938 951554.3125 799360.0625 836928.4375 28903.82617 112108.1094 6-Phosphogluconic acid 55885.60938 69321.14844 56469.66797 112244.0078 87924.69531 94116.51563 87136.24219 116815.6406 162895.4063 56985.05078 115344.625 58753.92188 65397.76172 PS(16:0/20:3) 2474656.25 1919505.125 868491.4375 1058585.375 2788644.75 2061232.75 1292967.125 1112327.125 1683403.25 1781432.375 1674823.625 458743.9375 917094.125 PE(P-16:0e/0:0) 99800.57031 112665.5781 223132.5 237429.4688 139174.4375 137442.4219 241484.1875 173290.4844 181289.5156 103368.4141 95167.52344 128195.7109 147944.9375 LysoPE(0:0/22:4) 48271.55078 45955.92188 118878.7578 122546.1953 249214.5156 216318.2813 105170.7109 97744.05469 121859.4063 51157.69531 226285.1875 95187.10156 57785.85547 Uridine diphosphate glucuronic acid 35633.26172 43827.94141 77609.20313 107698.8672 54683.81641 62271.94922 92901.32031 118604.8281 127831.25 34282.25781 64829.14063 72132.57813 77392 1-(sn-Glycero-3-phospho)-myo-inositol 92537.35938 100328.9297 96557.25781 108691.6953 152364.9219 186649.1094 96955.58594 80510.14844 241525.4531 138081.5469 158421.1094 21119.375 98525.25 Glycerophosphoglycerol 175707.5781 156133.2188 89420.77344 116508.9609 241971.5781 250998.25 106924.3594 132532.8906 215025.6563 183203.75 202409.625 53653.51172 87531.25 1-Stearoylglycerophosphoserine 263330.3438 227431.6094 256690.5313 254934.2344 444538.0625 323017.4063 314074.8438 235107.2656 320373.875 218600.9688 275122.8438 198374.6094 218486.7031 N-Acetylglutamic acid 90049.70313 137428.9844 73569.3125 129399.1016 137722.3906 435700.0938 89551.98438 131509.6563 574427.125 129554.2422 459268.9688 39752.99219 133506.5 2-Hydroxy-3-(phosphonatooxy)propanoate 362049.875 443781.0625 809579.5 1169474.625 563513.125 776171 1009923.313 1093513.125 1138176 470566.1563 750860.5625 555310.875 780251.625 Oxoglutaric acid 1113395.875 1356315.625 778254.5625 924011.6875 1128882.25 1354495.875 767420.5 755591.625 2094995.5 1051481.125 1336015.125 27874.95703 1027235.063 Lysine 334768.5625 426463.5313 251074.4531 362551.2813 440109.875 424126.0625 304837.375 337314.625 919152.5 355957.3438 447251.75 222309.9219 345267.125 gamma-Glutamylglycine 63503.83203 67756.74219 94602.14844 132633.2188 67318.05469 79289.0625 132958.1563 110658.6641 238583.6875 62975.37109 69676.05469 111031.7422 112673.4688 creatinine phosphate 248762.4375 227232.4063 216224.6719 275591.4688 248970.0625 209057.7656 285971.875 297496.1875 406299.7813 186796.1406 179986.0625 211767.4844 251099.3125 Phe/Ile/Lys/Lys/Asn 34837.43359 51064.28516 97599.57031 143561.7344 35917.07422 51714.5625 110219.5313 126134.6563 120527.3438 48191.28125 33950.54297 86894.78906 86349.73438 PG(16:0/18:1) 3758651.75 2584871.5 1157288.625 1484952.25 3951541.25 3560442.5 1400682.625 1369322.75 2818858 2964636.75 2771410.5 408305.0938 1397016.375 1-Stearoylglycerophosphoinositol 326668.1875 294412.4063 141604.2344 135310.3594 336843.4375 204097.9063 162357.1406 145669.0625 338646.625 266430.25 267232.0313 0 151571.6875 PA(O-38:5) 367023.7813 216284.125 281724.8125 290322.4688 395172.1875 337380.4063 333800.875 307362.5625 345686.8125 302877.7188 108544.7109 327660.5625 263362.1563 Citicoline 134780.7188 136631.2344 55645.25 71702.36719 190213.625 209646.8281 67967.89844 58509.43359 116725 141471.0469 158663.3125 16492.87695 59635.73828 PG(18:0/18:2) 3269410.25 2576614 876207.5 1182455.5 3420944 2882495.75 1112998.5 1007603.063 1795149.625 2381293.25 2438637 231435.3281 941702.25 N-Succinyl-L-glutamate 178814.9844 197662 99093.04688 112501.9844 226257.9375 259637.2188 113255.7031 107686.3047 148952.7031 197335.1406 217135.2656 0 92273.00781 Ile/Lys/Gln/Tyr 37273.01953 46166.75 75015.14063 124663.2813 118867.2813 84876.47656 121861.3203 184078.7188 178149.125 63670.02344 70410.53125 88162.14844 186581.6094 Hypoxanthine 21537874 20726212 4748448 9007043 21762394 24960236 8121236 7186696 18837244 21444124 22314962 3204989.5 1218473.125 Cyclobrassinin 69850.75 96766.65625 11089.48438 38827.05469 122677.625 142587.125 28870.56641 21395.82227 147133.0781 84574.64063 145221.0156 46021.44922 0 LysoPE(0:0/18:3) 117404.9375 131700.0156 160230.6094 154860.6875 179094.5313 133260.2344 164679.4063 120730.4922 205028.1875 134857.3906 112856.6563 95656.48438 135614.6094 Monoethylhexyl phthalic acid 125991.5547 155583.3906 120877.7891 150456.2656 217125.9063 233103.9063 181249 162967.1563 158281.1719 142667.7969 112026.8672 164299 149457.5781 N-Nitrosoproline 77487.85156 72695.34375 92371.20313 145192.0625 29862.6875 56908.26953 131897.9688 173936.5469 212593.2188 77187.4375 50301.64453 112699.9609 123081.7813 Malic acid 14826614 13752570 7279803 10184432 15544015 19848462 8725179 8572013 19328664 14593918 18441850 2883943.75 7530078 fumiquinazoline F-indoline-3'-ol 182287.9688 185049.3281 0 28038.63281 278215.8438 253988.5156 25239.80078 38041.10938 149000.4375 266413.5 186856.2031 0 0 Docosahexaenoic acid 90794.28125 110238.9766 62294.40234 150847.1563 155174.2813 253310.875 88934.47656 84330.89844 133968.4531 69277.35156 212751.3438 83039.46875 73688.98438 Histidine 285403.875 256941.9531 202006.4688 257123.0156 338081.7813 339927.5938 277934.6875 250431.6719 422147.5938 276398.9688 280188.9688 243363.6719 207551.1094 Met/Met/Met 28348.57813 73941.92188 95453.02344 107294.3984 0 64296.74609 129700.6953 175163.2969 149306.0625 47277.02344 35375.60156 111775.9766 128557.4219 Fenugreekine 10546486 11376482 6936137 9044593 11231635 13910147 8348820 8260046.5 15255999 11072780 12363052 4701141 7403861.5 Sorbitol-6-phosphate 358129.7813 429375.5938 897874.6875 1148789.875 356636.5 508782.9688 982388.875 1096374.75 1036124.25 415373.6563 520673.5 623562.8125 941178 2-Dodecylbenzenesulfonic acid 6483932.5 16685592 3603780.5 1830806 6025128 8511784 9135932 2383046.75 9182564 3875932 12320814 4156353 1968041.125 Ala/Lys/Lys/Val/Trp 77094.5625 85514.85156 99711.96875 127089.7344 191765.8281 148736.4844 114973.5469 111323.0156 184390.1094 132405.8906 122096.9453 174602.4844 47890.32813 glycerophosphoserine 123099.8125 94429.72656 67701.41406 89053.88281 101782.1563 124867.0391 112969.5 87114.65625 148499.7188 109147.8047 129984.9453 42985.53125 83778.85156 Alanyl-Proline 308806.8438 297480.4688 72315.21094 98970.54688 306795.5938 358979.6875 93295.07813 116350.2969 333698.2188 325255.6875 346310.3438 0 100552.4297 Ala/Asp/Cys/Tyr 73203.89844 94963.33594 89337.10938 112529.25 77962.19531 94553.17969 90450.71875 112632 112492.2109 76537.125 69787.71094 114558.1875 51356.35156 Lysyl-Glycine 77394.1875 88798.95313 26323.42383 38585.98828 97104.85156 111242.8906 38399.86328 35780.78516 71593.08594 83880.94531 108076.7813 0 35247.39453 PG(18:0/18:1) 2403809.25 1846183.75 845845.4375 821384.5625 2772630.5 2462707.75 826326.6875 861563.25 1581196.75 2137676 1980211.375 484741.75 857659.25 erythronate 2408396.75 2435660.75 1680651.625 2312323 2862367.5 3142720.25 1915545 1919065 2387066.25 2450774 2807426.75 988702.625 1629761.5 GDP-L-fucose 27635.60547 35623.33203 47104.56641 63339.46875 38808.55469 46994.41016 56058.74609 56837.47266 133100.4688 33031.49219 53248.26953 74386.24219 53520.22656 Stearic acid 68090368 60486612 37915544 27888410 72264608 68831080 67479208 24660878 92603016 52783124 81603000 51102468 25321280 Hydantoin-5-propionic acid 75027.35156 75343 54792.72266 89621.71875 105964.0078 119024.2891 81333.17188 88255.92969 119144.0625 80806.21875 110129.6953 70108.67188 72096.3125 2-(4-sulfophenyl)decane 2055460.875 4850506 1198702.375 684261.625 1849681.375 2294602.25 2676384 854152.8125 2931978.5 1227021.125 3432511.5 1532438 727591.6875 PG(16:0/22:5) 1019681.75 766885.5 309670.1563 372078.25 997139.3125 773851.8125 339704.7188 423291.6563 584058.25 849833.8125 808455.25 0 376429.3438 Ala/Met/Asp/Tyr 18114474 21726252 2892935.5 5569619 16359857 22259632 3823762.5 3648552.75 20398298 17938498 22309858 1962880.125 1196865.625 Guanosine diphosphate mannose 133307.9375 146811.4219 72956.625 98095.23438 187506.8125 189156.25 74550.17188 90826.70313 187185.9844 135740.75 224047.3906 55550.10547 64455.01953 1-amino-2-phosphorylethylphosphonate 63655.99219 52692.48828 69223.4375 76916.49219 72136.125 115351.0313 74415.0625 80923.4375 189410.4063 37107.24609 135635.3906 82383.98438 95534.49219 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 102034.7969 120076.7656 122135.3906 159888.0156 187451.6719 195772.0781 115311.5469 137326.9844 190969.1563 185146.6094 162342.3281 132566.4531 66430.42188 FA oxo(16:0) 86488.17969 161509.0469 62045.08594 86291.53906 170138.2969 189161.4688 155358.875 67082.25781 256935.125 177973.2188 151570.7188 87737.96094 137054.0625 Uridine diphosphate glucose 793493.6875 795209.9375 725250.25 886912.5625 864714.1875 1131028.25 825418.625 827738.4375 1226495.25 769290.25 1090902.75 688979.875 673401.3125 phosphoglycolohydroxamate 1451897.875 1334425.75 1381528.125 1790287.125 1476682.875 1607480.375 1715200.625 1642215.5 3952342.25 1143340.375 1679885.125 2462078 1604059.125 Phosphodimethylethanolamine 97061.34375 164193.4844 30251.49805 75049.14844 161937.9219 386252.2188 56011.84375 93699.60156 319614.75 130570.4219 476564.0313 0 67599.52344 15(R)-hydroperoxy-EPE 332774272 389985760 107513648 158877456 404788288 471724544 123101184 123177800 392039552 393944032 440505856 95334832 76439712 sn-glycero-3-Phosphoethanolamine 253380.2969 239982.3594 264773.2813 301905.125 295900.9688 372539.875 287453.9375 278024.9688 399373.25 284280.5938 329495.75 225772.4219 248142.8594 N-Undecylbenzenesulfonic acid 6822298.5 18307206 3672053.5 1779655 6164895 8593002 9267382 2582002 9367461 4489457 12974145 4327841.5 2215644.25 Cys/Cys/Cys/Asn/Tyr 1731615.125 1840245 544534.1875 876612 1048685.625 1209571.625 675668.1875 654458.3125 1695228 1058189 1558759.875 536920.4375 383282.9375 Carglumic acid 94038.42188 96696.16406 68219.58594 86611.90625 89017.1875 119654.3281 75337.94531 72664.71875 126708.9766 111398.375 113760.3047 36268.28516 63799.76953 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 311491.7813 256618.1563 178689.6875 318862.0313 167624.1094 279966.0625 252206.0781 305072.0938 439705.625 211059.9688 271519.0938 252970.5625 241940.125 NADP 148369.4688 187332.9219 167928.4531 179558.7188 204562.625 255321.5313 171379.3281 186124.8438 269468.5313 164286.1406 303183.0625 126581.5 141515.0625 PE(20:4/P-18:1) 1817640.75 1372548.75 1088832.125 1299657.75 2044239.375 1527448.875 933322.0625 1026592 1566289.875 1380271.875 1299529.125 1322740.25 808576.75 Alpha-Linolenic acid 685808.375 991116.5625 383551.8438 525964.3125 940659.375 852760.75 511560.25 341422.5938 1342567 905009.5 967541.75 494829.4688 359447.1563 Cysteinosuccinic acid 48686.30078 48863.29688 81679.94531 140246.6875 96265.11719 124826.9219 114695.7813 122483.3984 81907.04688 56188.01953 105031.125 118357.5938 90168.34375 Erythrose 4-phosphate 70552.44531 64300.69922 37138.20313 89317.96875 83906.78125 108499.7891 69222.21875 79445.60156 186385.9219 66819.32031 110711.9063 136274.6875 47606.65234 Phe/His/His/Lys/Pro 10386.11133 23476.54492 85329.47656 108559.9219 33528.01953 31698.73047 81149.9375 106344.375 29433.54297 25095.38867 22679.15625 94002.17969 51934.61328 Oleic acid 13866486 15037571 7004959 8545653 14394056 14964061 9157146 6599002.5 19597090 12209208 16646351 9058879 6595586.5 Ala/Pro/Gln/Gln/Arg 202876.75 183255.0781 173472.6719 169883.4375 208715.1406 240043.6875 165079.5469 273315.0625 204102.9375 207138.2656 199594.5156 168686.6094 175330.3281 6,7-Dihydroxy-5,4'-dimethoxy-flavylium 8213828.5 9425960 2818957.25 4035696 10423417 11687112 3235147.25 3205981.75 8779717 10407280 11230613 2385554.25 1746509.5 PS(20:3/18:3) 1015949.25 1012879.063 918304.3125 933655 1190850.875 1000635.188 1027163.063 1052458.5 1251076.875 970899.0625 997153.0625 958358.5 889036.0625 PS(O-36:1) 6341245.5 4835932.5 3888972 3998459.75 6973275.5 5962043 4118258.75 3982806.5 4676604 5281801 5210647 3510959.75 3766043.5 Convicine 57622.59375 66310.36719 85407.66406 131321.6406 78639.55469 75004.70313 97918.01563 120800.2188 101359.5 52745.23047 80713.4375 103534.3672 90477.58594 2-hydroxysuccinamate 4503474 4982393.5 7418138.5 10014101 4824147.5 6689452 9289371 8729966 15525438 4952817 5968950 11832794 8528016 Phe/Ile/Arg/Val/Val 142838.0781 149593.7031 186803.2656 316815.4688 243563.4688 235643.9531 246830.9219 267116.375 282976.125 200260.4844 190012.3438 365221.5 133381.4063 Cys/Leu/Cys/Tyr 1821434.625 2239392.5 319704.2188 641922.75 1863223.375 2412847.5 418969.7188 441224.5938 2013794.75 2020907.375 2545279 274449.0625 141711.9219 PS(16:0/20:4) 2177745 1661846.5 1343395 1506189.625 2373003 1797728.125 1783865.125 1759571.5 1761573.75 1671625.375 1726062 1493068.875 1713080.375 PA(14:1/22:2) 1036793.688 815641.8125 1024449.313 1272247.25 1085692.25 758541 1193826.125 1268713.625 1147154.5 810035.875 682217.75 1126905 1195071.5 coptisine 271554.25 365313.7188 436076.7188 684650.25 277567.4375 476624.625 521697.125 667191.75 672874.0625 346911.4375 402770.0313 579371.0625 500906.375 Monoglyceride citrate 109920.3359 134993.8281 75631.9375 100251.0313 120863.8594 127509.6016 83247.125 106186.5703 165499.9531 136741.9375 107571.8281 102430.6094 75292.17188 PS(18:0/18:1) 12099318 9537069 8714572 8600002 13195946 9809367 8891987 9386522 11107739 11236149 9272568 7440929.5 8740635 Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside 56746.32031 55062.67188 81767.51563 104741.4141 201866.0313 290072.9063 103482.2656 101761.2891 70676.0625 91624.26563 215788.6563 141982.75 89104.42188 2-Hydroxystearic acid 207413.6719 231525.3438 86509.55469 121953.1328 249173.5469 221850.1875 179447.9844 131467.0156 262799.4063 181864.0781 303805.7813 96237.84375 155597.4531 Leucine 9955561 9627803 4127246.75 6031522 10510961 12050039 5113650 4918210 12727200 9960128 11150723 6802764.5 4098544.75 Decitabine 109425.3125 96437.07031 63078.44141 75572.96875 121355.1016 108261.6563 64365.08984 71262.625 122946.8359 114143.2031 109673.9141 63138.84375 58720.08594 PE(14:1/22:0) 910588.6875 644573.8125 543369.3125 534216.5 874178 568939.5625 564852.25 507848.25 726248.375 650595.375 597324.5 523283.5313 524605.4375 Phenylalanine 4368254 4675563.5 2167362 2908870 4485185.5 5076809 2650277.25 2553297.5 5531267 4258660.5 4905113.5 3146887.75 2065880.25 PA(18:1/18:1) 1611740.375 1406201.375 1319072.375 1412730.5 1680176.75 1295660.375 1411892.875 1470433.625 1723308.25 1452534.25 1116181.125 1303427.375 1499068.5 Pyroglutamic acid 7126419.5 8628915 6644718 9216195 9555064 10821368 7575520.5 8026525 18419636 8339996.5 9938131 13825327 6444800.5 ancymidol 855486.875 860870.75 729462.75 1010143.688 916214.625 919514 799433.125 856149 1472286.875 783210.8125 878669.5 1013610.438 845573.25 Ophthalmic acid 109977.2578 117859.6094 136822.5781 176215.4219 131958.3594 165639.4063 161522.4531 142392.75 225640.6563 123090.7813 157541.3594 176400.9531 129860.5391 Galactinoldihydrate 349259.2813 525307.75 644307.9375 1027225.563 445180.9688 767334.25 756386.875 877571.0625 1659522 552968 552495.5 1407093.375 691463.5625 PS(18:1/20:4) 8400034 6889093 4538634.5 5270265 10034343 7040421 5069781.5 5070027 6069286.5 7165935 6508840 5036541 4978647.5 ribose 1,3-cyclic phosphate 272636.9688 220323.5 180721.5469 222124.4844 221776.0938 260418.2656 208125.7813 193629.0781 238075.2656 226546.2656 242271.9219 160001.8906 170987.3594 N-Acetyl-D-glucosaminate 419227.2813 416877.375 449270.0625 611657.3125 497015.7813 494054.0938 503132.5938 525191 768627.5 416460.625 464356.4375 663118.75 444757.5938 Hydroxyprolyl-Isoleucine 101114.7734 105455.7813 77333.10156 116335.0781 123951.6484 144057.8906 114103.2734 132920 160853.7188 110689.8203 135781.5469 135483.2031 101190.6875 PA(P-42:4) 402817.6563 259386.5469 290147.4688 309659 582607.625 295536.1563 327342.2813 271961.6563 335611.25 359492.375 290793.4688 379156 268840.4375 Ile/Met/Met/Gln/Val 212814.1719 238040.9219 184971.2188 182948.7656 265065.0938 204720.0156 197623.3125 192289.2188 318354.125 238749.9844 211773.5469 208017.3906 188927.9688 Arg/Lys/Thr/Asp 180545.5625 182317.6094 152919.4844 125753.9141 205438.2656 202445.3906 190756.2031 167207.7969 255377.75 181989.9063 197672.8594 177302.4375 179561.3594 gamma-Glutamyl-gamma-aminobutyraldehyde 297829 318347.9063 85464.48438 107889.0625 276800.625 321979.9688 91849.4375 93125.22656 324156.3125 338121.7188 362167.0938 0 100712.8516 PI(16:0/20:2) 2174123 1628118.375 1434379.125 1435422.25 2482672.75 1552582 1476477.125 1396413.5 1321745.125 1660371.25 1453587.5 1484705.625 1370259.375 (2-aminobenzoyl)acetate 213778.7188 207100.7813 240609.2188 233511.4844 244933.2656 272630.625 189333.5156 191918.7969 338389.5625 168141.5469 265666.8125 274436.7813 189068.7969 Gentisyl alcohol 100062.3203 101402.0703 114354.2813 149518.4375 99362.55469 107134.5625 131266.8125 121705.9141 130619.1094 94081.17969 112945.1797 114130.8594 106905.3516 PA(14:0/20:1) 3533305 2546042.75 3214048.25 3091545 3432833.75 2221368.75 3200239.5 3645303.5 3308937 2671514.5 1979239.375 3268475.75 3603620 Phenolsulfonphthalein 29601788 37367728 28843876 37827324 28479856 36527484 31869016 29885700 42533232 29130842 28692686 36741356 28844872 2-amino-2-deoxy-isochorismate 152098.9844 154940.7188 124293.4219 176693.7969 192420.7969 184935.0469 172764.0469 161822 223605.7656 165034.7031 215113.4531 162930.8594 139432.0625 LysoPA(0:0/18:1) 129881.4219 121966.3438 109417.5625 153358.3594 132482.5625 132831.4531 138138.6406 102100.2031 144710.0156 125952.4297 136138.5625 108289.8359 104389.3438 Galactosylglycerol 242218.5625 276512.4063 322030.5313 435920.3125 252042.6875 343336.4063 386557.5 398330.2188 488478.375 276762.6875 294569.3438 468428.9375 326276.75 Gluconic acid 10725443 12603222 16729162 24466146 12545917 19694184 19289190 20333642 26446528 12666141 12728677 27752814 18728500 Zapotidine 69100.64844 62156.80078 99502.59375 141151.7344 84785.47656 82936.15625 125872.4922 133796.875 186897.4375 65038.70703 64758.88672 201799.0313 117588.8516 ADP 473673.6875 586305.875 792635.1875 1066295.375 606904.8125 876912.0625 963554.6875 1270537 897508.25 575725.625 955879.4375 1071069 774192.75 Lys/Lys/Lys/Trp 67435.14844 68506.17969 39078.61328 77709.08594 101810.9219 114485.8516 51677.37109 64071.50781 98306.82813 93813.41406 108089.4063 71550.11719 41455.94141 N6-Acetyl-N6-hydroxy-L-lysine 71990.95313 63933.61328 92080.375 126880.0547 81276.63281 96703.89063 104923.6875 113780.7813 121411.9531 68256.0625 81832.3125 125384.7734 103884.5547 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 95039.08594 172037.875 80464.78906 137953.2656 142343.5938 247361.6719 109795.6797 108758.6094 162513.0938 89893.89844 191076.3125 127288.7344 158227.5313 trans-Dodec-2-enoic acid 400833.8125 473935.9375 159640.0469 260718.625 312428.2188 312596.0313 139930.125 204344.6406 0 292420.7813 112212.8281 307779.5313 0 Valine 2019817 2110208.5 1069310.75 1381404 2180188 2274035.75 1314822 1244243.125 2605495.25 1829026.125 2226889 1775636.5 1239464.125 3-Propylmalate 68948.82031 95320.42969 99965.02344 143995.0313 65384.66016 137901.4844 111384.6563 143979.5781 112040.7031 103526.1875 75781.91406 121576.9219 119177.6563 19-dimethylarsinoyl-nonadecanoic acid 93241.75781 90978.77344 64780.80078 99116.52344 105571.9063 101363.4063 74194.29688 80245.40625 120126.1719 86712.38281 106869.0234 81450.30469 79768.66406 Uridine diphosphate-N-acetylglucosamine 415227.0938 484417.4688 277104.75 339973.5938 444956.5 550441.5 294189.7188 339430.875 454708.25 468512.1875 501917.7813 283961.7813 282635.3438 gamma-Glutamylisoleucine 207861.9688 164356.5313 115101.6016 139222.125 267678.625 279858.375 115398.1719 134203.2188 283053.0313 241799.2344 285864.3125 169786.2344 102171.9375 Ala/Asp/Ile/Ile/Gln 477763.0938 490674.6875 386056.75 392987.7813 472413.9688 576814.125 396717.25 464379.0938 620947.6875 507321.5938 582429.25 387521.375 398256.1875 Cys/Lys/Arg/Thr/Val 148745.7969 208272.4844 189665 193243.0781 174039.7813 182511.25 212423 134873.4063 166959.6875 142027.4844 236651.4688 148004.3125 119315.9766 FA methyl(16:1) 478284.5313 504133.1875 222395.1094 331611.2813 579825.125 571911.75 312645.0313 286047.3125 516778.875 417338.4063 523300.0313 413893.7813 328714.25 N-(4-oxoglutaryl)-L-cysteinylglycine 182952.5156 167929.3438 129111.1172 210222.625 180788.9531 231949.5625 175493.6719 164532.3281 196950.9219 184360.9063 205731.8594 104809.8359 211315.7969 N-D-Glucosylarylamine 260680.5781 242627.7188 416909.9063 378568.0313 296544 322450.4375 391460.8125 424337.875 298272.4688 393119.5313 184400.375 371899.5938 339324.1563 PC(15:0/18:4) 2856840.75 1965279 2119483.25 2262733.5 3078170.5 2036869.75 2261096.75 2300343 2686974.5 2368326 2096270.5 2388838.75 2340856.5 PC(15:0/20:5) 2515852.75 2138787.25 1588404.375 1599274.625 2590615.25 2115735.25 1848313.625 1597301.75 1954594 2141686.25 2192581.5 1615311.625 1567906.625 Malonic semialdehyde 330287.125 286598.0938 297629.0938 345300.8438 352309.75 362839.2188 344651.9375 347064.25 455629.9688 333805.9063 330598.9688 463794.5 259146.375 PA(14:1/22:0) 1385296.5 1038486.938 905798.5 1030148.125 1437604.25 895392.0625 819415.9375 863754.75 1070778.125 1209977 892180.625 707702.9375 980596.875 GSK1059615 193940.7344 264921.7188 235252.6094 294281.3438 236596.5781 297089.75 231559.5469 214459.8906 309587.1875 202353.6406 287882.5 235802.8125 235712.1563 N-[-3-methylhex-2-enoyl]-L-glutamine 147037.3594 151281.2813 128764.3047 159703 134232.2656 164140.9531 149875.7344 154455.7344 170741.1563 139341.9219 148964.4844 163014.1094 126228.7266 5-deoxy-D-glucuronate 3972378.5 3716275.25 3608701.25 4577933.5 4929348.5 5047207 4054365.5 4179808.25 6185638 4360327 4494741.5 5862568 3506823.75 Heptadecanoic acid 2742258 2313827 1528703.125 1573741.875 2840190.75 2420498.75 1765369.625 1365805.625 3175714.25 2283966 2543595.75 2287913 1567240.875 PI(14:0/22:1) 2704029.25 2229224.5 1241084.25 1362888.625 3089157.25 1999560.625 1404919 1468490.5 2007248.75 3073919.5 2406588.25 631930.375 1379550.75 PE(18:1/18:1) 1513348.75 954722.1875 821277.375 872755.375 1521218 1084140.75 888940.25 900265.9375 1224520 1114642.25 1251194.375 976928.9375 886348.625 PE(18:1/P-18:0) 238400.625 188280.75 220526.5938 205329.6563 287405.9688 189767.4219 278461.5313 242988.9688 262224.9063 241184.4219 161368.1406 313123.9688 233777.1094 O-Carbamoyl-L-serine 6279868 6011549.5 2934463.25 3729198.75 6017718 5674855.5 3220386.25 3432397 5383624.5 4759814 6665213 3397846.25 3047151.5 Ile/Ile/Ile/Ile/Gln 334548.875 379521.1875 338666.5313 464232.5313 302446.9688 391471.8125 336928.375 378981.5625 349623.6563 335625.8438 318359.4063 321300.375 352940.5938 Sedoheptulose 132468.1094 175802.125 85730.0625 132331.9063 153986.8281 262384.8438 129761.2422 137293.3594 163586.5781 192076.7969 215870.2344 127469.0781 104088.7969 Hydroxymethylphosphonate 133412.9688 137129.0469 167125.1875 196301.1719 145738.5781 172657.25 171737.9688 154909.7969 171712.75 139201.8281 161732.7344 156347.5625 159539.5 Glu/Ile/Ile/Ile/Ile 76878.59375 79422.72656 281199.3438 387360.625 72720.1875 162985.125 316589.125 330077.5 192351.3281 81309.19531 96044.80469 344642.125 290647.4375 Ureidoglycolic acid 1396877.25 1378896.125 945358.875 1145253.25 1351911.375 1431573.125 1109106.5 1096391.75 1580439.25 1148979 1517198.625 1282859.625 1027634.313 Orotidine 1163471.75 1140867.5 1191915.25 1520495.875 1553045 1438147.875 1399129.625 1415840.75 1757174.875 1178069.5 1443864.875 1896241 1232400.5 PE(16:0/22:4) 2508238.5 1634076.375 1507557.75 1538211.125 2466084 1512663.25 1518785.125 1612555.625 1659020.875 1779599 1619595.375 1661085.375 1608799.75 Avenic acid A 214468.8594 220941.4688 199467.1563 245951.9844 229634.9219 277932.875 240409.2813 240404.9688 250569.3438 235813.8125 238529.0781 264002.7813 204358.2188 Arachidic acid 1701418.875 1987407.5 866138.0625 963616.3125 1706090.875 1876939.75 1267495.75 678516.5 1822106.875 1522301.625 2062107.375 1251922.125 762531.8125 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 1538789 1634362.5 1252048.75 1714038.875 1710041.625 2020652.625 1463987.75 1540745.875 1695181.125 1626599.625 1901317.75 1674792.25 1218718.375 (3S,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate 233858.3438 121260.3984 194612.2969 213852.0156 272364.125 268846.0938 181069.6875 176904.3125 181673.7344 180390.3438 294625.4688 206570.7344 143367.8906 gamma-Aminobutyric acid 285118.875 338722.3438 480762.9375 682504.125 326555.0938 545539.625 602270.625 551321.3125 656731.875 352022.7813 428621.9375 684393.875 583113 2-Aceto-2-hydroxybutanoic acid 66510.14063 93996.07813 74760.24219 96468.86719 79187.67969 72549.73438 101422.7734 104655.9922 68163.40625 78777.30469 87972.51563 76249.59375 82841.4375 PA(14:1/20:1) 2139144.25 1523183.25 2439168.25 2649231.5 1914290.75 1181586.375 2529673.25 2464780.5 2625136.75 1572145.375 1249723.125 2785791.5 2600751.5 1,2-Di-(octadecadienoyl)-sn-glycero-3-phosphate 1121764.75 923714.0625 1763006.75 1964577.625 1121217.25 839394.125 1728853.375 1737359.5 1164751.25 893355.6875 692752.0625 1866518.625 1601998.5 Serine 1924507.5 1963688.75 1553656.875 2043879.375 1942732.75 2372098.25 1934732.875 1813477.875 2544336.25 2062195.375 2212802.5 2183733.25 1702946.375 Docosapentaenoic acid (22n-3) 589181.6875 700033.0625 295477.75 493194.9375 621772.1875 867389.75 391812.625 376092.5938 490533.0313 545032.125 856843.1875 380834.4063 332555.5313 potassium dihydrogen phosphate 1084531.375 844914.3125 339057.9375 355404.7188 1137630.75 713864.1875 363465.1563 389644.7813 1060862.125 601192.125 1350983.5 502032.5 371397.375 Met/Cys/Cys 3455184.75 3605546.5 3751538.75 5154150 4165742.5 3042802.5 3927441.75 4212990.5 3849911.5 3078394.75 3053546.25 4436025.5 4235778 Cholesterol sulfate 2676894 1961760.375 1663459.625 2287309 2597495.75 2374160 1873086 2109736.5 3005353.5 2152689.75 2112250.5 2815674.5 2150502 DGCC(20:5/20:5) 4111264.75 3096336.75 3550949.75 3925137.5 4323624.5 3676301.75 3581491.25 3549441.5 3618361 3482956 3450585.5 4207629 3351746.25 PS(18:0/22:5) 18661784 13333137 8897103 9307418 20791278 13349987 9534099 10063573 11001100 14424258 12802617 13078695 9762144 11,14,17-Eicosatrienoic acid 520160.125 642879.25 289202.1875 346496.0938 572172.625 564832.875 314803.8125 270324.3438 417187.9063 469667.625 610577 287830.5938 286668.5625 dihydrogeranylgeranyl-bacteriopheophytin 1167606.75 860475.8125 547951.0625 832838.1875 1207984.25 862359.3125 710175 808692.75 630283.375 854327.0625 852069.8125 888593.3125 671352.75 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 1508550.875 966019.0625 1112567.75 1227903.625 1003473.063 1190814.5 1073311.5 1036948.188 1507140.75 910419.375 1181252.875 1303263.5 1115335 2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid 97622.16406 109465.7031 110088 112153.9219 119690.3438 113069.9609 95217.73438 112139.0078 109941 96913.10938 124003.0156 125504.8594 80623.05469 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoate 117638.2891 98532.82813 80110.125 153516.7188 151602.7031 204754.8125 119758.6016 95928.14844 110758.6328 90790.44531 201481.7813 127081.8984 111267.6719 alpha-Irone 789407.625 1177822.125 477620.8438 526211.125 711239.6875 1077763.375 501996.625 504971.9688 1251766.625 770223.75 1120438.625 583333.3125 674654.125 Ketoleucine 253998.7188 214284.1563 127326.6953 162880.6875 234210.0938 227551.4375 151730.8281 152763.25 273854.7188 236378.5 317243.5625 124359.2266 131308.7969 2'-azido-2'-deoxyuridine-5'-diphosphate 186974.875 185105.875 192984.7188 289546.5 199759.0469 241584.6719 255606.125 285403.0938 314466.4375 163281.0156 344835.8125 322260.5 181769.4375 PS(20:3/22:6) 1731888.5 1565999.5 1850152.125 1839015.75 1703530.625 1948422.75 2128576.25 1967654.875 1866177 1534816.625 1569416 2495044 1908707.375 PI(16:0/20:3) 1657917.25 1197467.75 1006158.688 1168594.75 1798922.875 1284856.875 1085247.75 1155915.75 1060950.875 1260136.75 1101896.125 1435879.375 1206844.625 [ST (12:0) homo-seco-cholestatrien-tetrol 848187.875 1188510 1826576.625 1336561.875 973752.25 997662.375 1165050.75 1438479.875 1114068.125 1193516.5 813250.6875 1258533.75 1194457.25 Guanidinoethyl methyl phosphate 391978.625 366762.3438 230706.8906 300818.9063 417542.125 394213.7813 278055.9063 285804.2188 408668.6875 407122.1875 388096.6563 383169.125 225046.6563 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 207689.1563 252717.7813 233963.2344 285488.9063 231794.9531 323165.375 218038 224692.9531 279345.5938 226408.1875 345884.2813 239108.0938 194449 Tuberculostearic acid 439184.125 322535.6875 235069.7188 256364.3125 553394.9375 325109.125 281568.3438 217895.3594 404481.3125 414125.5938 362472.0625 348414.875 284092.9375 Asparagine 5207326 5587486.5 4739386.5 6129330 5141451 6450335 5661896 5482641 6243327 5454153 5786344 6251650.5 5437889 2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 1394457.25 1327542.875 1231185.875 1567503.625 1254994 1171427 1325392.625 1305652.5 1583292.625 1274386.25 1020852 1531530.875 1447044 Cer(d18:1/22:1) 594465 380109.9063 629430.125 572145.4375 420075.5938 348205.9063 606508.5 631177.375 682236.25 365219.2188 345758.75 820313.625 604255.1875 Ile/Ile/Ile/Ile/Ser 253775.6563 261544.1719 197098.0938 281861.8125 253871.9375 354022.5313 251394.5469 232968.6406 365835.5313 290521.2813 308681.25 329460.5938 230315.0938 PE(16:0/22:6) 1071147.625 927987.5 1222084.875 1319643.875 975037.6875 815694.1875 1099797 1166325 1097135.375 865287 748780.875 1331083.375 1155573 Genipinic acid 370799.4375 786332.6875 109863.3438 53558.32031 332949.1875 596089.25 335971.7813 69766.45313 180161.6406 223742.8594 760239 155526.5781 67005.25781 Rishitin 676233.25 949818.375 188701.0156 259034.2813 536757 317078.7813 133672.5313 124091.7109 159378.7969 213790.7969 387796.75 254021.0156 156782.7656 kauralexin A1 920366.125 913352.1875 423781.7188 697170.3125 959199.875 941070.4375 494651.2813 476361.1563 605058.625 844563.25 1056301 482562.125 391966.9375 LysoPA(0:0/16:0) 216057.625 157302.1094 167849.8125 209973.5 196022.2969 218569.1094 176334.1563 187436.8906 236169.375 215314.5938 213848.7656 241046.6406 139827.0781 2-isocapryloyl-hydroxymethyl--butyrolactone 408893.625 327058.7813 296869.0625 290531.125 310722.125 206257.1406 227161.1094 281448.9063 291897.9375 264560.8125 301137.7188 284927.5 202062.2656 Sanguinarine 170329.2969 240816.6563 235084.9219 363639.8438 225046.875 270887.7188 300553.5938 357751.9063 343836.8125 243673.4688 287056.8438 344548.3438 322436.8125 Ala/Phe/Phe/Met/Gln 158663.3906 177686.5469 118704.8438 118559.6719 167938.1094 164680.8438 128105.0078 183192.5625 197208.3594 170340.1719 194793.2813 165520.5156 142468.7031 Taurine 418996.5938 385950 256732.9688 298585.6875 433540.7188 495045.625 281852 267533.6875 453172.7813 447272.5313 431812.0625 410419.875 259621.7813 CMP-2-aminoethylphosphonate 636130 667373.375 285950.3438 402850.3125 742457.9375 858999.375 325903.2813 340872.5938 447756.6875 713070.875 785966.6875 358476.6875 321520.9688 DeHA 208723.3125 216665.7813 84451.96094 143190.4688 250990.9688 232179.5469 104283.625 97882.90625 265739.5313 196873.3438 220362.875 253936.1719 92962.46875 FA methyl(14:0) 1215326.5 1100779.625 727718.5 812785.625 1267200 1158762.5 918737.0625 677098.6875 1381571 1100436.875 1331076.25 1113374.625 800220.0625 selenium dioxide 1496925.75 1362978.25 798710.875 844206.375 1691487.25 1303835.125 846067.0625 874204.8125 1355383.125 1211346.625 2103851.25 654902.5625 919667.6875 2(alpha-D-Mannosyl)-D-glycerate 92546.00781 77703.42969 222064.3594 298995.2813 86596.08594 96213.21094 249942.9063 290965.3125 188562.4375 92360.67969 101044.7109 293199.625 249715.2344 N-Benzyloxycarbonylglycine 1285092.875 1153886 1044554.25 1550132 1564561.875 1526242.875 1285981 1288319.75 992626 1282730.75 1560090 1417700.5 1120231.75 PS(18:0/20:4) 63546932 44529960 51266368 51712992 69442792 45758884 51877408 54897056 46800112 50128632 44151524 70174600 53047532 Inosine 91330.36719 86934.45313 42019.69531 118479.5234 157311.4375 0 51013.47656 43607.38281 208776.8125 144849.875 142580.2969 85849.23438 0 Trigonelline 18660370 20640414 19706652 25041554 16138160 17814660 20111830 21870282 21005752 17850656 18182610 22786730 19779358 Ala/Leu/Thr/Ala 378759.0313 377889.8438 636426.5625 846421.9375 406377.1875 485967.2813 695432.8125 759008.75 653108.125 381913.625 428418.8125 882510.1875 742140.25 PS(18:2/22:6) 1354600.5 1239925.375 666585.375 783743.0625 1137941.25 1326385.5 745762.8125 782746.375 1003761.188 1261127.625 1246655.25 791037.875 757774.1875 Glyceric acid 114394.4297 119159.3125 96893.39844 115453.2109 104344.9531 122126.25 102063.3125 101528.1953 121977.4141 112654.9844 115928.4766 121507.6328 98551.24219 2,5-Dioxopentanoate 93062.46875 90700.48438 88719.39063 108063.3359 105108.6094 111086.3594 84501.22656 90045.75781 118698.6406 90982.90625 103209.3125 132259.9375 88545.9375 2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 599350.125 594150.3125 562308.25 596774.75 543003.3125 544380 516620.6563 511296.7813 537207.375 478949.875 480279.7813 663441.75 541519.25 Ala/Ile/Ile/Ile/Val 80365.57031 69067.25781 67448.59375 80260.91406 77634.03125 91983.21094 90568.73438 72930.625 100868.2188 80155.77344 82846.24219 113040.2188 78310.53125 Xylobiose 73940.21875 82078.01563 108299.7813 145747.9531 87412.99219 99661.70313 138405.0938 123937.0469 78608.875 81182.9375 102785.5234 137701.3438 111912.8047 Hydrogen phosphate 12972442 15404795 10255779 11600132 13562453 15523343 10880560 12019544 14542776 13506830 16646175 12749790 11851761 Ile/Ile/Ser 74498.97656 80507.88281 85108.22656 93670.625 107904.75 111585.6641 91004.97656 86976.03125 98888.9375 95747.20313 104131.6484 124035.4609 85013.75781 Ile/Ile/Ile/Ile/Asn 56384.61328 70501.21875 87715.07031 128529.3203 60470.41016 100505.6406 94258.53125 94535.15625 74219.375 77891.5 88482.78125 104549.0156 79521.63281 N-Acetylglucosamine 6-phosphate 52781.86328 67808.79688 85387.47656 116391.7969 66943.19531 80796.10938 93699.32031 98397.5625 60889.60938 56523.88672 70992.8125 106178.8203 97845.28125 PS(18:0/22:4) 8888111 6147639.5 5476448 5722101.5 9055813 6306399 5625696.5 6344508.5 5314494.5 6882105 6082292 8139175 5916489.5 Cladinose 141364.75 130650.6484 107769.7266 111545.4609 131460.5313 135210.2969 77760.26563 122328.6641 130816.2422 123040.25 154357.0313 143419.8125 75126.47656 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 2691887.25 2472205.75 2191277.5 2509021 2494146.75 2591883.5 2087113 2448867.5 2436197.75 2260942.25 2761742.5 2784319.25 2262575 aminopyrrolnitrin 134298.5 130806.3203 46400.19922 47138.19922 135211.8281 154478.4688 40999.02344 48065.43359 27634.4375 121403.9531 129078.0781 45534.375 45132.11719 cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 102268.0156 118465.0625 99512.76563 111235.2734 117092.2344 178303.9375 86411.82031 104858.2969 93917.14844 126726.8359 122195.7891 157042.7969 82625.42188 1-deoxy-1-morpholino-D-fructose 92220.94531 81666.33594 38593.71484 43902.76563 99811.19531 101738.3906 40998.69141 42485.18359 38318.24609 82291.01563 103722.4219 48865.5625 37866.08203 D-galactopyranosyl trimethylammonium bromide 51646.45703 56981.30859 62443.79297 97199.67969 74431.89844 72414.46875 85591.82031 92769.01563 38033.375 58974.03516 68160.84375 102038.5391 77348.59375 Glucuronate 81171.4375 79944.64063 110427.4141 121938.1406 101032.0469 117699.0547 112940.375 118966.0469 109931.0625 109126.3203 99434.85156 146520.4375 118370.4453 Dopamine 2967033.25 2354089.75 2789674.5 3047438.75 2352714.5 2710416.75 2556422 2640183.25 2649399.75 2691786.75 2416969.25 2878809.75 2973487 N-(eicosanoyl)-tetradecasphing-4-enine 1558068.25 1198409.75 1271738.625 1221464.5 1398777 1135205.25 1138642.5 1325142.625 1194863.375 1455616.625 925461.9375 1611850.5 1311911.375 1-Aminocyclopropanecarboxylic acid 103644.8906 111672.2188 60397.07422 84549.28125 114068.9609 129816.4922 72861.34375 67026.79688 80053.03125 113907.0313 123948.7031 83944.83594 76529.00781 N-Butyl-beta-carboline-3-carboxylate 4360692 4456210 4365760.5 5495445 2368393 2766463.75 4710873 4561190.5 3573126.5 4693532.5 2418678.25 4503864 3836535.25 Secobarbital 749971.3125 656103.5 859800.4375 806098.1875 684783.5 702127.3125 761392.75 784189.375 771213.4375 793150.6875 819679.625 812846.5 763264.25 tetrahydrogeranylgeranyl-bacteriopheophytin 4920170 3875491.5 4002052.75 3964608.25 6336572 3660825.25 4056585.5 4731530 2859054.75 4298356 3828552.5 6101655.5 4486442 3,5-dioxohexanoate 87642.6875 140253.9688 88636.82031 90986.69531 99869.73438 165641.0469 89891.5 96333.35938 61530.62109 86012.35938 152013.9375 122405.3047 86258.66406 Palmitoleic acid 1049801.875 1183309.875 750611.25 789298.75 1136473.5 1143995.25 942951.0625 497947.4063 1326475.125 1098842.875 1185372.625 1209815.125 903805.625 Pyridoxine 5'-phosphate 156035.0781 176147.4844 52726.12109 70767.03125 159179.1563 227569.4688 56053.33984 67089.50781 129262.0625 186073.4531 236496.3281 87613.92969 48240.22266 Acetoacetic acid 280176.25 275329.875 78163.15625 102023.0547 298385.5625 336422.0625 91199.4375 94108.64063 46468.76172 265077.6563 303180.0313 106518.9922 82471.52344 4-Hydroxyphenylacetaldehyde-oxime 70556.98438 75440.92188 48693.125 75813.80469 77438.76563 99153.05469 60208.76172 69538.86719 85598.3125 67375.26563 102799.8438 91013.71875 81851.88281 Dihydrocaffeic acid 3-O-glucuronide 231764.0625 248472.0313 218044.9219 294477.5 128103.7266 150797.7656 258081.8594 222436.0781 185883.2969 214868.0469 162314.3125 239009.5625 212287.1875 (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 128701.8672 139112.1094 104555.3672 118226.3828 157908.6563 147397.4063 111481.4922 96002.63281 116133.7656 122136.8984 161694.8281 155712.2344 112155.4609 Arabinonate 1241625.5 1787834 1193745.125 1512467 1752560.625 2518212.25 1307258.375 1350528.625 1521119.375 1815600.25 2095698 2066094.625 1446686.5 2-Aminobenzoic acid 209804.1406 195217.6719 175902.3125 234516.5469 237140.5625 186613.6719 185189.9063 180586.1875 147796.5 204979.8281 190615.25 242700.1563 185450.875 erythro-D-galacto-octitol 169385.4531 202457.1875 297350.3125 367129.625 172465.625 213600 342507.4688 302550.9063 197911.5469 165023.1875 177274.5156 407372.875 331701.375 2-Hydroxyglutaric acid 3454023 3570764 2215068.5 3152053 4043064.75 4986782.5 2949391.5 2545687 2565546.75 3807844 4201437.5 4587490.5 2494257 glutathione sulfinate 949931.6875 858830.1875 970029.1875 1356156.5 1228098 1198769.75 1132303.375 1023153.563 656204.125 1023164.688 1046812.875 1489231.125 1067414.625 2,3,4,5,6,7-Hexahydroxyheptanoic acid 33973.42578 29733.10352 49290.23438 55901.13281 32125.41797 45623.87109 51282.25 47133.875 110808.5234 32587.25977 118182.875 62670.20313 40346.13672 Formylfusarochromanone 77528.72656 87341.35938 25165.81836 37918.36328 111747.7734 114708.7109 39010.64453 31392.81641 61531.18359 69617.39063 122407.5 85325.25781 39638.33594 N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 14441.45703 34684.66797 37848.31641 57997.33984 18947.49609 40019.83594 54297.5625 54315.09375 67860.375 35315.75391 18673.44531 107116.8047 47554.68359 2-Keto-glutaramic acid 153552.8594 127925.4297 49357.97266 63297.93359 134930.4688 137257.3906 44002.34375 54003.34375 64685.61719 158338.5938 154439.4219 37641.17578 38295.72266 Ile/Ile/Ile/Ile/Thr 70429.50781 51060.14453 124539.9141 94739.63281 34380.56641 0 99369.82031 70106.07031 16740.23242 54652.25 0 61752.09766 81822.90625 mercaptosuccinate 1638453.5 1766074.5 769156.1875 956382.5625 2206973.5 2194326.75 868873.5 1048054.625 1237865.5 1739308.375 2754116.5 1131628.875 1165964.5 PI(16:0/20:4) 2289831.5 1651711.875 2403881.75 2635716.75 2404635.5 1764141.5 2434668.5 2300968 1684355.125 1686527.875 1472093 3627015.75 2741816.75 glycero-L-galacto-Octulose 155546.1719 216079.9375 323969.5 461767.6563 162345.6406 218245.1094 459391.875 431397.1875 359623.25 206563.1094 208918.5938 605072.25 456689.4688 FA (19:1) 134089.4063 239129.8438 123319.0313 71697.58594 228662.6406 199260.3906 0 134407.2813 217941.8281 187761.5625 281394.0313 170085.1406 70255.03125 erythro-L-galacto-Nonulose 123754.6875 105221.9219 146428.375 207113.4688 99517.17188 124619.6875 148526.1719 150976.3281 136023.6406 109427.1953 126573.4922 202850.7969 161897.7344 Acetylcarnitine 134349.6406 169639.0156 48280.46094 80095.9375 127017.9453 139331.2031 84058.54688 81519.75781 37938.66016 136363.25 109833.6172 119849.9844 62805.33984 N-(Carboxyaminomethyl)urea 864684.5625 738372 952679.5625 926834 649229.5 326998.4375 926940.6875 775094.3125 411584.875 585772.8125 399005.9063 1056706.5 805163.125 Inosinic acid 1456632 1401100.625 294644.4063 334708.8125 1512924.75 1869847.5 268416.4688 330306.5938 922706.75 1448308.5 1468331.25 1322471.75 285807.1563 indole-3-acetyl-proline 190634.7031 180281.8906 127111.6094 163239.875 168725.2344 169344.1563 131348.5469 122804.625 169485.3438 155285.0469 235286.2969 179132.0781 139740.5313 Cer(d18:1/24:1) 2128420 2087913 5865569 5734371.5 1387151.5 1238108.125 5607781 6414178.5 2784930.75 2183476.25 885715.4375 6939150 6314218.5 2-Hydroxyethanesulfonate 116268.7031 124598.5234 478949.0625 652641.9375 157297.4375 126947.7109 555787.4375 575823.8125 217461.2344 118600.5234 136278.25 828167.9375 468436.8125 Enicoflavine 530116.875 499218.6563 435034.9063 676221.0625 300011.5625 335643.3438 469353.9688 406351.2188 497571.9688 438002.2813 312812.3125 637206.25 522480 Ala/Ala/Ala/Ser 69271.16406 73728.64844 44004.48438 77447.57813 79168.97656 88049.89844 82096.25 61846.45313 86218.67969 98416.52344 136262.0469 60046.64063 83700.97656 Xylose 250011.3438 148162.2969 83428.80469 43834.82031 212556.6563 253079.8125 158648.2188 139461.875 136274.4688 309151.7813 220705.0781 176750.4063 153592.4688 3-thiodimethylarsenopropanoic acid 620881.875 551302.9375 165686.4063 201797.4844 628914.0625 587717.125 169616.4844 171944.3281 461108.4688 498269.5 716349.5625 561058.6875 160003.7188 Glucosylsphingosine 738010.1875 666870.375 325501.5 358239.7813 704586.3125 793552.75 369718.0313 355838.0625 235840.1719 692729.5625 742793.5 610347.75 339993.5938 a phenothiazine 102674.9141 104302.6094 80325.90625 85538.05469 63885.16797 79054.92969 74818.35938 91576.6875 94997.86719 69414.30469 90979.23438 87671.29688 144632.0625 Gly/His/His/Arg/Trp 268660.6563 235509.0938 145205.4531 155991.5313 237980.5781 233336.5938 187879.9531 175367.9063 172332.9063 187222.3438 245610 293220.3125 253845.3594 Glycerol 3-phosphate 2201951 2498859.5 912976.9375 1150707 2288324.25 3004738.25 990191.625 966584.3125 2061179.625 2380874.5 2956253 2874306.5 878676.9375 2-Hydroxyhexadecanoic acid 101305.6719 210786.4219 103654.8594 68095.78125 219117.375 185673.4063 66645.73438 66880.1875 164572.4063 201177.4688 189002.8281 155530.8125 145718.9375 Sorbitol 15126426 14379430 10318067 13910402 14656991 16859956 11629001 12479364 26347890 13991545 17034276 37555404 12057855 4-Hydroxy-2-oxopentanoate 202170.4844 116330.1797 67952.08594 62580.59375 171568.5156 175714.6875 71232.48438 81324.14844 67099.26563 257925.8438 141906.0938 93583.98438 71000.20313 PE 163710.7188 189402.6094 149090.6719 164357.3281 171037.5781 225256.625 173354.1875 132896.0469 0 162930.9531 184309.2344 209846.6875 142459.7188 Ala/Lys/Leu/Asn/Thr 268565.0625 345165.3125 123870.875 174349.3906 262042.3438 304794.7188 114563 153305.5625 84122.71094 251647.75 321967.25 230548.4375 116384.5156 Histidine trimethylbetaine 162634.4063 136315.5469 192003.7344 262932.1563 120828.1953 140806.4219 188437.6563 243346.4531 133090.1719 151075.4844 133037.0938 328187 221627.4844 2-dehydro-3-deoxy-D-fuconate 599845.3125 354065.7188 148843.9688 162989.5313 436863.875 434241.9688 123997.5781 131779.2188 186443.875 706751.625 339943.9375 205106.9844 110510.4297 Urocanic acid 90784.76563 73151.05469 91056.42188 135650.8906 73240.96094 59224.19531 88360.35156 113589.0625 77592.22656 78115.41406 83520.40625 160744.0313 112155.0313 N-(docosanoyl)-tetradecasphing-4-enine 247134.3281 282699.625 445319.9688 377913.5938 146517.3438 165876.1094 410150.25 379488.5 289550.5938 379149.125 161989.2969 486524.6563 445684.75 Eucaglobulin 1588134 4294448 569398.1875 265576.2813 1470960.75 2117320 1257818.375 288020.0938 530635.4375 1319117.375 3883148 644465.8125 231035.9531 Dictyoquinazol C 118282.2656 173032.6406 123098.2031 131304.6406 125030.9219 138921 140235.0469 117654.2109 0 126478.625 162110.625 114626.2969 162325.7031 12a-Hydroxyisomillettone 69090.32813 61570.77734 20870.78906 21947.93555 61190.02344 102321.1484 28353.70898 16554.62891 15830.00684 65042.10156 104933.7656 54603.66016 19161.32813 1,8-Diazacyclotetradecane-2,9-dione 187960.6406 193961.2656 105948.5391 153857.75 79642.13281 111541.9063 88822.35156 84223.16406 160260 155143.9688 292529.9375 0 126094.6953 Sphinganine 1-phosphate 310249.75 304113.75 278629.4063 430448.5625 381672.7188 265963.4375 300096.9063 357937.125 233042.0938 282009.9688 270553.8125 785964.625 354038.75 3-Hydroxynonanoic acid 295642.1875 371467.2813 109842.7969 197693.8438 283364.0313 318195.3438 172789.0156 158701.9531 115739.0234 236523.6563 439752.7188 221066.6406 292064.2813 avenolide 1050439.75 819284.4375 148922.3906 273178.9688 566099.375 405074.6563 185230.2969 203134.7813 156889.75 462782.5 684086.6875 338680.9063 255142.0625 Ribose 5-phosphate 171756.5 239401.5156 157277.8281 194926.0469 208680.3594 312564.8438 178857.9375 171211.9375 290219.0938 209478.3125 313406.1563 666251.25 181638.1094 Galactose 2349784.75 1142812.375 310353.6875 396103.4375 1546831 1535799.875 369162.3125 350374.9375 462236.7813 2946824.25 1148621 706158 301376.9688 1-[(3-Carboxypropyl)amino]-1-deoxyfructose 83708.94531 76206.03906 66864.17188 84299.04688 100536.5156 144143.8438 67185.82813 70396.09375 0 132338.3125 135298.7344 108197.0625 81663.85938 Ajoene 209987.6563 161031.4688 88651.35156 54872.78906 136716.1875 229378.6094 93847.32813 44210.6875 39221.40234 239172.6875 214771.5469 148727.5 59116.1875 Sedoheptulose 7-phosphate(2-) 189028.5625 259046.9844 384056.0938 454261.875 207970.7344 323973.5 486617.1563 477440.0313 234165.6875 217333.4688 335830.6875 1246098.75 449241.25 3-Deoxy-D-manno-octulosonate 8-phosphate 139674.2031 132247.9688 155763.9063 197146.9844 119365.2578 118888.4531 196778.4063 185782.4844 102485.1797 140682.2813 173410.25 545264.5625 185633.625 Fructose 6-phosphate 387399 412126.9375 544176.25 454247.5313 399555.9063 487197.375 471690.1563 424350.2188 526283.3125 945869.5 1158875.375 9437867 1381227.125 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY LysoPE(0:0/20:4) 7.583288709 501.2851559 0 HMDB0011488_HMDB11487 LMGP02050052 BAKUYTLDCVITBO-YSKCIPFOSA-N N-hydroxy-N-succinylcadaverine 8.013408721 218.1265551 0 0 LMFA08020187 VUXMGAKZQBQIAH-UHFFFAOYSA-N LysoPE(0:0/18:2) 4.407194639 477.2856065 0 HMDB0011477_HMDB11477 LMGP02050041 SVRBKLJIDJHADS-USWSLJGRSA-N Sambutoxin 4.465750481 453.2873304 0 HMDB0041085 0 FVYDVAOTXPELMH-HMMYKYKNSA-N 3,3'-Thiobispropanoic acid 7.66719349 178.0300647 0 HMDB0031162 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N PC(15:1) 4.390434295 479.3013176 0 0 LMGP01070003 CORCYSWIDKFRAW-HIVNOOBXSA-N N2-Succinyl-L-ornithine 13.46101514 232.1058719 C03415 HMDB0001199_HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N 1-Oleoylglycerophosphoserine 4.066572222 523.2911123 Phosphoenolpyruvic acid 18.26172693 167.9825687 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N Ala/Glu/Ile/Pro/Thr 7.627705529 529.2745754 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N Dihydrozeatin-O-glucoside 10.88529208 383.1805746 0 0 0 QRZHDHJUYBONQQ-JSYMRTRDSA-N Alanyl-Serine 13.34264337 176.0797531 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N Lactic acid 9.674500031 90.03165351 1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.052779418 545.2751275 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N PE(P-18:1/22:5) 3.803974009 775.5518521 0 HMDB0011426_HMDB11425 0 KDXMXWCPOUBKJJ-GUTIQBPVSA-N 6-Hydroxy-R-acenocoumarol 12.8430054 369.0843525 0 HMDB0060882 0 SUHPKJKJROTWOQ-AWEZNQCLSA-N Ala/Lys/Ala/Ala 13.46843567 359.2173116 N2-hydroxy-L-tryptophan 9.942076919 220.0852361 0 0 0 PNBGTYVVHKDDFM-JTQLQIEISA-M Glutaminyltyrosine 7.940383358 309.1325746 0 HMDB0028809 0 KGNSGRRALVIRGR-QWRGUYRKSA-N methanofuran biosynththesis intermediate MF3 17.31423531 242.0192926 0 0 0 BMSSTXPSRCSJBF-UHFFFAOYSA-N GDP-3,6-dideoxy-D-galactose 12.6307441 573.0877486 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N CDP-Ethanolamine 16.12445114 446.0605264 C00570 HMDB01564_HMDB0001564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N Pyrophosphate 17.55862235 223.9489102 Polystyrene sulfonate 3.718567114 184.0191802 0 HMDB0015435 0 MAGFQRLKWCCTQJ-UHFFFAOYSA-N O-Acetylserine 10.68892632 147.0531852 C00979 HMDB0003011_HMDB03011 0 VZXPDPZARILFQX-BYPYZUCNSA-N 6-Phosphogluconic acid 18.43216188 276.0247813 PS(16:0/20:3) 3.663201463 785.5215578 0 HMDB0012360_HMDB12360 LMGP03010903 AURXVWGKRCWXBT-BDVHGAHCSA-N PE(P-16:0e/0:0) 4.440315262 437.2909725 0 HMDB0011152_HMDB11152 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N LysoPE(0:0/22:4) 4.278785788 529.3164142 0 HMDB0011493_HMDB11493 LMGP02050057 VLFJNHPNIOTOOA-YMIVKDKMSA-N Uridine diphosphate glucuronic acid 19.85629422 580.0351276 C00617_C00167_C02330 HMDB0000935_HMDB12302_HMDB0012304_HMDB00935_HMDB12304_HMDB0012302 0 HDYANYHVCAPMJV-LXQIFKJMSA-N 1-(sn-Glycero-3-phospho)-myo-inositol 16.03150279 334.0668606 Glycerophosphoglycerol 12.64347453 246.0504382 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 1-Stearoylglycerophosphoserine 4.04598186 525.3069105 0 HMDB0061698 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N N-Acetylglutamic acid 14.18044658 189.0636584 C00624 HMDB01138_HMDB0001138 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N 2-Hydroxy-3-(phosphonatooxy)propanoate 17.61057568 185.9930325 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N Oxoglutaric acid 16.0942085 146.0215685 C00026 HMDB00208_HMDB0000208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N Lysine 22.66870845 146.1055731 C00047_C00739 HMDB0062809_HMDB00182_HMDB0000182_HMDB0142894_HMDB03405_HMDB0003405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N gamma-Glutamylglycine 16.35846018 204.0745739 0 HMDB0011667_HMDB11667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N creatinine phosphate 14.40637485 193.0254144 0 0 0 WGFPKVYOZXLIPN-UHFFFAOYSA-N Phe/Ile/Lys/Lys/Asn 13.54447985 648.3952107 0 0 0 WLVSKBBHUFUERG-PSEZLDIXSA-N PG(16:0/18:1) 3.687190695 748.5251423 C13883 HMDB10574_HMDB0010574_HMDB10573 LMGP04010008_LMGP04010002_LMGP04010987 PAZGBAOHGQRCBP-HGWHEPCSSA-N 1-Stearoylglycerophosphoinositol 4.092580541 600.3275763 0 HMDB0062777_HMDB0061696_HMDB0240261 LMGP02060007_LMGP06050004 MXAFDFDAIFZFET-CZDOQZASSA-N PA(O-38:5) 3.639173538 708.5101801 0 0 LMGP10020087 JAQLTHPCSVEQKJ-FIIISHEISA-N Citicoline 14.94182494 488.1077419 C00307 HMDB01413_HMDB0001413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N PG(18:0/18:2) 3.665152456 774.5424736 0 HMDB10647_HMDB0010605 LMGP04010982_LMGP04010876 JPRWHUSRRGNLOV-KKUBIFFLSA-N N-Succinyl-L-glutamate 14.45164843 247.069139 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N Ile/Lys/Gln/Tyr 17.8588516 550.310879 0 0 0 RTFMYYUJHXRVQU-BTAJCFKJSA-N Hypoxanthine 9.886628454 136.0385489 C00262 HMDB0000157_HMDB00157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N Cyclobrassinin 11.11873437 234.0282364 0 HMDB0033352 0 MVMVWNMQGBYIDM-UHFFFAOYSA-N LysoPE(0:0/18:3) 4.451721565 475.2689745 0 HMDB11478_HMDB0011479 LMGP02050043 JGWWMNVPHKMUCV-WOBXFXBNSA-N Monoethylhexyl phthalic acid 3.871330862 278.1516936 N-Nitrosoproline 14.164356 144.0533928 C19485 HMDB0041946 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N Malic acid 16.5212042 134.0215944 C00149_C03668_C00497 HMDB0000744_HMDB0000156_HMDB0031518_HMDB00156 0 BJEPYKJPYRNKOW-REOHCLBHSA-N fumiquinazoline F-indoline-3'-ol 9.916867241 374.1373767 0 0 0 RVQNOOJOTDDOBU-LKNMKHRSSA-O Docosahexaenoic acid 3.785931813 328.2402724 C06429 HMDB0002183_HMDB0062579_HMDB02183 LMFA01030684_LMFA01030683_LMFA01030762_LMFA01030685_LMFA01031176_LMFA01030185 GZJLLYHBALOKEX-HJNPUEAESA-N Histidine 16.7564054 155.0696503 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N Met/Met/Met 13.99211519 411.1314188 0 0 0 VWWGEKCAPBMIFE-SRVKXCTJSA-N Fenugreekine 13.55149404 663.1096891 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N Sorbitol-6-phosphate 15.29590924 262.0452828 C00644_C02810_C01096 HMDB0005831_HMDB01530_HMDB05831 0 GACTWZZMVMUKNG-UHFFFAOYSA-N 2-Dodecylbenzenesulfonic acid 3.714672678 326.1916657 0 HMDB0031031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N Ala/Lys/Lys/Val/Trp 12.24390381 630.3853374 0 0 0 PJFUMZMTIYNQFP-YPOOPGCJSA-N glycerophosphoserine 15.27999124 259.0455432 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N Alanyl-Proline 11.39504779 186.1005436 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N Ala/Asp/Cys/Tyr 7.827185313 470.1473493 0 0 0 ZCFAEMDYVGMJLT-HBEIAFGSSA-N Lysyl-Glycine 16.67504524 203.1270539 PG(18:0/18:1) 3.737364219 776.5568301 0 HMDB10632_HMDB0010603 LMGP04010961 DLNHWYPDKXOVLH-KBTQSRGQSA-N erythronate 12.60584427 136.0372711 0 0 0 JPIJQSOTBSSVTP-HRFVKAFMSA-M GDP-L-fucose 17.8998726 589.0829378 C05386_C00325_C03117_C02977 HMDB0001095_HMDB0062554_HMDB01499_HMDB01095_HMDB0001499 0 LQEBEXMHBLQMDB-QIXZNPMTSA-N Stearic acid 3.785567372 284.2714812 C01530 HMDB00827_HMDB0000827 LMFA01010047_LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N Hydantoin-5-propionic acid 15.48530878 172.0485536 C05565 HMDB0001212_HMDB01212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N 2-(4-sulfophenyl)decane 3.729607105 298.1602876 PG(16:0/22:5) 3.618427277 796.5256512 0 HMDB10596_HMDB0010583 LMGP04010225 AUXSCXICKMGRJE-SAQQATFDSA-N Ala/Met/Asp/Tyr 10.58047653 498.1793208 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N Guanosine diphosphate mannose 18.53149534 605.0773605 C00096_C01581_C15925_C02280_C00394 HMDB0001163_HMDB0003351_HMDB0062759_HMDB03351_HMDB01163 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N 1-amino-2-phosphorylethylphosphonate 14.30603277 220.9857381 0 0 0 AJBXZWTWPNKINS-UHFFFAOYSA-K 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 12.78715297 392.1618219 0 0 LMPK12100017 KWRJWFYBGIXCHJ-VAWYXSNFSA-N FA oxo(16:0) 3.89690333 270.2193697 0 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N Uridine diphosphate glucose 16.61464069 566.0556606 C00029_C00052 HMDB00302_HMDB0062573_HMDB00286_HMDB0000286_HMDB0060079_HMDB0000302 0 HSCJRCZFDFQWRP-LPTOLDDLSA-N phosphoglycolohydroxamate 14.97335588 170.9934603 C05348 0 0 BAXHHWZKQZIJID-UHFFFAOYSA-N Phosphodimethylethanolamine 14.26318016 169.0502291 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 15(R)-hydroperoxy-EPE 10.49879538 238.0985636 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N sn-glycero-3-Phosphoethanolamine 15.30113035 215.0559236 C01233 HMDB00114_HMDB0059660 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N N-Undecylbenzenesulfonic acid 3.723779795 312.1760264 0 HMDB0032549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N Cys/Cys/Cys/Asn/Tyr 10.47091863 604.1439629 0 0 0 OBXVTCLCICRRLH-QXKUPLGCSA-N Carglumic acid 16.86740982 190.0590985 C05829 HMDB0015673_HMDB0062795 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 3.892760767 278.1884542 C10482 HMDB0030801 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N NADP 16.84774023 743.0766314 PE(20:4/P-18:1) 3.715009308 749.5345726 C00350 HMDB09447_HMDB0009447 0 IQSPCSIULMCRPM-ZAJUHDLGSA-N Alpha-Linolenic acid 3.825178274 278.2245874 Cysteinosuccinic acid 17.5703873 237.0308992 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N Erythrose 4-phosphate 12.73352167 200.0084081 C00279 HMDB01321 0 NGHMDNPXVRFFGS-UHFFFAOYSA-N Phe/His/His/Lys/Pro 12.92444356 664.3454429 0 0 0 JJIIHRNNPGSXFL-IRGGMKSGSA-N Oleic acid 3.793634055 282.2559068 C01712_C00712_C08363_C08367 HMDB02080_HMDB0041480_HMDB0002080_HMDB0240219_HMDB03231_HMDB0062242_HMDB0062703_HMDB0062218_HMDB00573_HMDB0003231_HMDB0000207_HMDB0000573_HMDB00207 LMFA01030002_LMFA01030069_LMFA01030062_LMFA01030075_LMFA01030065_LMFA01030067_LMFA01031090_LMFA01030066_LMFA01030061_LMFA01030068_LMFA01030080_LMFA01030078_LMFA01030881_LMFA01030292_LMFA01030293_LMFA01030295_LMFA01030077_LMFA01030810_LMFA01030074_LMFA01030071_LMFA01030081_LMFA01030079_LMFA01030296_LMFA01030076_LMFA01030290_LMFA01030073_LMFA01030064_LMFA01030294_LMFA01030882_LMFA01030070_LMFA01030063_LMFA01030895_LMFA01030291_LMFA01030880_LMFA01030763 ZQPPMHVWECSIRJ-KTKRTIGZSA-N Ala/Pro/Gln/Gln/Arg 28.12305674 598.3189929 0 0 0 BAYPGMIZHQOEEC-QXKUPLGCSA-N 6,7-Dihydroxy-5,4'-dimethoxy-flavylium 10.50170181 300.0991738 0 0 LMPK12010441 XPZAWRNPMRAKDD-UHFFFAOYSA-O PS(20:3/18:3) 3.665028434 807.5059037 0 HMDB12425 LMGP03010604 NGXDZRGVXNXWSW-UHFFFAOYSA-N PS(O-36:1) 3.967047677 821.5788306 0 0 LMGP03020012 NHFUOLYNPLVMLN-BFCPHGQOSA-N Convicine 19.08471584 305.0861405 C08430 0 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N 2-hydroxysuccinamate 14.944125 133.0375378 0 0 0 RTTYFXMXRFYCHM-UHFFFAOYSA-N Phe/Ile/Arg/Val/Val 12.80123925 632.4005891 0 0 0 DNZLCHBMWOCFFU-ACUVNOOJSA-N Cys/Leu/Cys/Tyr 10.52499704 500.1768978 0 0 0 RRZUNEMZRLIYKH-QAETUUGQSA-N PS(16:0/20:4) 3.668611758 783.5064377 0 HMDB0012361_HMDB12371 LMGP03010038_LMGP03010219 DKLQKRSJZISZKW-KNFJROLASA-N PA(14:1/22:2) 3.645603412 698.4893376 0 HMDB0114805 LMGP10010134 URUVXHGRYHVJHP-RGWCGLOOSA-N coptisine 13.43547498 319.0841653 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N Monoglyceride citrate 11.29262851 266.064277 0 HMDB0032437 0 VQENOYXMFIFHCY-UHFFFAOYSA-N PS(18:0/18:1) 3.665419597 789.5532919 C02737 HMDB12389_HMDB0010163 LMGP03010025_LMGP03010034 AJFWREUFUPEYII-PAHWMLEVSA-N Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside 17.41828428 710.1314552 C16373 0 LMPK12010150 QOHDMYMGZLODBT-UHFFFAOYSA-O 2-Hydroxystearic acid 3.856452614 300.2664585 C03042_C03045 HMDB0062549 LMFA01050485_LMFA02000195_LMFA02000120_LMFA01050286_LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N Leucine 10.32293578 131.0946318 C16439_C00123_C01570 HMDB0000687_HMDB00687_HMDB0013773_HMDB0062203 LMFA01100048 ROHFNLRQFUQHCH-YFKPBYRVSA-N Decitabine 13.15308087 228.0858972 0 HMDB0015391 0 XAUDJQYHKZQPEU-KVQBGUIXSA-N PE(14:1/22:0) 3.931418625 745.5615441 C00350 HMDB08874_HMDB0008874 LMGP02010447 BSVQKPRGDPWRBO-IQEWKVFESA-N Phenylalanine 9.726945383 165.0790407 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N PA(18:1/18:1) 3.659555398 700.5048526 C00416 HMDB07861_HMDB0007862 LMGP10010036 LMYYBYHAZAFVTR-RLSIPVDZSA-N Pyroglutamic acid 10.19833835 129.0426242 C01879_C02237 HMDB0000267_HMDB0000805_HMDB0060262_HMDB00267 0 ODHCTXKNWHHXJC-VKHMYHEASA-N ancymidol 4.50031665 256.121042 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N Ophthalmic acid 13.08237152 289.1275087 0 HMDB05765_HMDB0005765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N Galactinoldihydrate 13.65652005 378.1374016 0 HMDB11739 0 HGCURVXTXVAIIR-XIENVMDPSA-N PS(18:1/20:4) 3.654109319 809.522245 0 HMDB12404_HMDB0012394 LMGP03010359_LMGP03010879 PVENTVZLUAWWEI-OXBTWZGPSA-N ribose 1,3-cyclic phosphate 14.6497932 212.0086774 0 0 0 ONTWKCPWRKFYOT-SOOFDHNKSA-M N-Acetyl-D-glucosaminate 12.4099662 237.0849346 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N Hydroxyprolyl-Isoleucine 9.358558356 290.1479076 0 HMDB0028866 0 JKCPTRCNCMWJJG-UHFFFAOYSA-N PA(P-42:4) 7.52151763 764.5707071 0 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N Ile/Met/Met/Gln/Val 28.13555311 620.3021819 0 0 0 WQFZEOMKUVXDID-ZKHIMWLXSA-N Arg/Lys/Thr/Asp 28.24214547 518.2817871 0 0 0 SKRYSTIANBDSJF-MCZMQQNQSA-N gamma-Glutamyl-gamma-aminobutyraldehyde 11.56945653 216.110902 C15700 0 0 JZNLEPLZUABCSQ-UHFFFAOYSA-N PI(16:0/20:2) 3.67312352 862.5581948 C00626 HMDB09786_HMDB0009786 LMGP06010165 UJENRFPZRNBKKL-UWKRNJIGSA-N (2-aminobenzoyl)acetate 7.538173814 179.058316 0 0 0 POAXUNDIOGWQOC-UHFFFAOYSA-M Gentisyl alcohol 13.33538758 140.0474547 C10792 0 0 PUZSUVGRVHEUQO-UHFFFAOYSA-N PA(14:0/20:1) 3.661828411 674.4899242 0 0 LMGP10010100 LCTKESRXOZSUCR-XHYHITGYSA-N Phenolsulfonphthalein 7.60391913 354.0562931 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 2-amino-2-deoxy-isochorismate 12.18305639 225.0636431 0 0 0 OKLGKGPAZUNROU-UHFFFAOYSA-N LysoPA(0:0/18:1) 4.410372042 436.2587528 C00416 HMDB07851_HMDB0007851 LMGP10050014 ZOOLJLSXNRZLDH-KTKRTIGZSA-N Galactosylglycerol 13.3434652 254.1002108 C05401 HMDB06790_HMDB0038664_HMDB0006790 0 NHJUPBDCSOGIKX-VGPGGAHRSA-N Gluconic acid 13.77587763 196.0583195 C00880_C15930_C00257_C00800_C00514_C00770 HMDB03290_HMDB00625 0 RGHNJXZEOKUKBD-UHFFFAOYSA-N Zapotidine 13.20637988 167.0516326 0 HMDB0030383 0 OXVNSOXLMCVHBU-UHFFFAOYSA-N ADP 15.29324509 427.0295793 Lys/Lys/Lys/Trp 12.75715787 588.3738819 0 0 0 DRCZIKBDVDNLAB-LFBFJMOVSA-N N6-Acetyl-N6-hydroxy-L-lysine 17.59112256 204.1111222 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 4.56511921 214.1207685 0 HMDB0030984 0 ZHNHBUOFMLNZNN-UHFFFAOYSA-N trans-Dodec-2-enoic acid 4.034262478 198.1619549 Valine 12.05909041 117.0790079 C16436_C06417_C00183 HMDB00883_HMDB0000883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N 3-Propylmalate 14.00965643 176.0685147 C02123 0 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N 19-dimethylarsinoyl-nonadecanoic acid 20.6160538 418.2431665 0 0 LMFA00000039 DQMMGFZOXXMBBB-UHFFFAOYSA-N Uridine diphosphate-N-acetylglucosamine 15.21410974 607.0815889 C00043_C01170_C00203 HMDB00290_HMDB0062760_HMDB00304_HMDB0013112_HMDB0000290_HMDB13112_HMDB0000304_HMDB0060522 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N gamma-Glutamylisoleucine 10.73881564 260.1368912 0 HMDB11170_HMDB0011170 0 SNCKGJWJABDZHI-ZKWXMUAHSA-N Ala/Asp/Ile/Ile/Gln 28.2321986 558.3012389 0 0 0 PXCOBZIBFLOWJA-RAIGWLFXSA-N Cys/Lys/Arg/Thr/Val 4.351362266 605.3319431 0 0 0 ANKBNAWFZPAKQQ-PXOUGSPUSA-N FA methyl(16:1) 3.837976472 268.2401781 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N N-(4-oxoglutaryl)-L-cysteinylglycine 13.87535888 306.0524178 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L N-D-Glucosylarylamine 7.594657147 255.1104885 C03142 0 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N PC(15:0/18:4) 3.87078921 739.515685 C00157 HMDB07943_HMDB0007943 LMGP01011446_LMGP01011418 DPPYJZPUMHOJFQ-IASQADCASA-N PC(15:0/20:5) 3.825063705 765.5303822 C00157 HMDB07951_HMDB0007951 LMGP01011425 UJMUDAMKHIWLCZ-OTHSKKDYSA-N Malonic semialdehyde 12.24363509 88.01597298 C00222 HMDB11111_HMDB0011111 0 OAKURXIZZOAYBC-UHFFFAOYSA-N PA(14:1/22:0) 3.662795086 702.520479 0 0 LMGP10010132 QWNJKTNPNHAYRH-CAPKZEEOSA-N GSK1059615 14.69837177 369.0341019 0 0 0 QDITZBLZQQZVEE-YBEGLDIGSA-N N-[-3-methylhex-2-enoyl]-L-glutamine 9.249277451 302.1479372 0 0 0 AUBGCRXOZPJJJG-FUOZMLNRSA-M 5-deoxy-D-glucuronate 12.39701222 178.0478313 0 0 0 HPITTXOWHLWIEK-IWGUZYHVSA-M Heptadecanoic acid 3.820737598 270.2557559 0 HMDB0002259_HMDB02259 LMFA01010017_LMFA01010048 KEMQGTRYUADPNZ-UHFFFAOYSA-N PI(14:0/22:1) 3.678103892 864.5740437 0 0 LMGP06010074 PONHAMBNZIFEKT-HLQOLDBXSA-N PE(18:1/18:1) 3.885198533 743.5471172 C00350 HMDB09026_HMDB0009059 LMGP02010039_LMGP02010034_LMGP02010052 MWRBNPKJOOWZPW-NYVOMTAGSA-N PE(18:1/P-18:0) 3.959323053 729.5678629 C00350 HMDB0009082_HMDB09017 0 UJKZLJHORBRGNZ-QZEVRULJSA-N O-Carbamoyl-L-serine 14.81437351 184.0250238 C03015 0 0 MYFVWSDZEBSNKM-REOHCLBHSA-N Ile/Ile/Ile/Ile/Gln 14.78740973 598.4051864 0 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N Sedoheptulose 13.91496423 210.0740461 C02076 HMDB03219 0 HAIWUXASLYEWLM-QTSLKERKSA-N Hydroxymethylphosphonate 14.47087947 111.9925224 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N Glu/Ile/Ile/Ile/Ile 14.59068385 599.3895397 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N Ureidoglycolic acid 15.1675775 170.0093053 C00603_C02766 HMDB01005_HMDB0001005 0 NWZYYCVIOKVTII-SFOWXEAESA-N Orotidine 12.50761764 288.0594309 C01103 HMDB00788_HMDB0000788 0 FKCRAVPPBFWEJD-XVFCMESISA-N PE(16:0/22:4) 3.861452469 767.5465366 C00350 HMDB0008943_HMDB08969 LMGP02010532_LMGP02010116 SQGZFCFLUVPOSZ-IVQYLSTHSA-N Avenic acid A 14.58279554 322.1377323 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N Arachidic acid 3.766856876 312.3029689 C06425 HMDB02212_HMDB0002212 LMFA01010020_LMFA01010049 VKOBVWXKNCXXDE-UHFFFAOYSA-N 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 13.10686415 291.0954622 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N (3S,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate 4.545528001 228.1362188 0 0 0 PHOAMEKMPAELJD-NEPIEDEQSA-M gamma-Aminobutyric acid 14.41081593 103.0632654 C00334 HMDB0000112_HMDB00112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N 2-Aceto-2-hydroxybutanoic acid 14.03778509 146.0579364 C00659_C06006 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N PA(14:1/20:1) 3.656421564 672.4733367 0 0 LMGP10010126 BVUVPMXWNQLWSZ-VCEJZXRASA-N 1,2-Di-(octadecadienoyl)-sn-glycero-3-phosphate 3.673825978 696.4736797 0 HMDB0031092_HMDB0114954 LMGP10010957 OBXRDFNCKFWKNY-WVZYQCMWSA-N Serine 15.65540149 105.0425775 C00065_C00740_C00716 HMDB00187_HMDB03406_HMDB0062263_HMDB0003406_HMDB0000187 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N Docosapentaenoic acid (22n-3) 3.782495087 330.2562979 C16513 HMDB06528_HMDB0006528_HMDB0039133 LMFA04000082_LMFA01030183_LMFA04000044_LMFA01030184 YUFFSWGQGVEMMI-JLNKQSITSA-N potassium dihydrogen phosphate 14.24079999 135.9329759 0 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M Met/Cys/Cys 18.55072394 355.0687728 0 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N Cholesterol sulfate 3.643737262 466.3118526 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N DGCC(20:5/20:5) 3.940783811 819.5641115 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N PS(18:0/22:5) 3.65367401 837.5531467 11,14,17-Eicosatrienoic acid 3.790602935 306.2561632 dihydrogeranylgeranyl-bacteriopheophytin 3.663224007 884.5444923 0 0 0 CZTZVLUTCHMQIO-UHFFFAOYSA-N 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 7.604811769 356.0533736 0 0 LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N 2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid 9.950749506 255.0743161 0 HMDB0131458 0 YOCUZTRAFVYAPT-UHFFFAOYSA-N 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoate 4.592352878 211.0481027 0 0 0 RWOSSSUYGDRMPJ-FPLPWBNLSA-M alpha-Irone 4.159909231 206.167085 C11350_C09690 HMDB0061831_HMDB0035631 0 JZQOJFLIJNRDHK-CMDGGOBGSA-N Ketoleucine 4.652630821 130.0630422 C00233 HMDB00695_HMDB0000695 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2'-azido-2'-deoxyuridine-5'-diphosphate 15.28988085 464.9851426 0 0 0 JPDZOZSNEDHGDF-UHFFFAOYSA-N PS(20:3/22:6) 3.632297075 857.520234 0 HMDB0012428_HMDB12428 LMGP03010619 QPQIUVRFRMEHGI-KTIJQTJVSA-N PI(16:0/20:3) 3.668608325 860.5406935 C00626 HMDB09788_HMDB0009788 LMGP06010875 VZEJFGXIOVVAES-PVJQQWEWSA-N [ST (12:0) homo-seco-cholestatrien-tetrol 3.828696762 488.3130504 0 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N Guanidinoethyl methyl phosphate 11.18457884 233.0333999 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 4.407199575 541.3377361 0 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N Tuberculostearic acid 3.7814754 298.28727 C16794 HMDB04085_HMDB0004085 LMFA01020396_LMFA01020269_LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N Asparagine 15.14908296 132.0535195 C00152_C01905 HMDB0033780_HMDB0000168_HMDB00168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N 2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.380535627 225.100146 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N Cer(d18:1/22:1) 3.858708834 619.5914663 0 HMDB0011775_HMDB11775 0 YHMJTZZWEXBHQK-MUDOESHNSA-N Ile/Ile/Ile/Ile/Ser 15.64909527 557.3794128 0 0 0 YBFYZXNLTYGCJR-YTCCEPPISA-N PE(16:0/22:6) 3.828665184 763.515495 C00350 HMDB0008946_HMDB08978 LMGP02010095 MPWUZHVZZKSTPV-MADBQMNMSA-N Genipinic acid 3.917008526 242.0794088 0 HMDB0038126 0 XNIJPPBKASPAIZ-UHFFFAOYSA-N Rishitin 3.955800336 222.1618717 C09715 HMDB0035593 0 XSCYYIVXGBKTOC-UHFFFAOYSA-N kauralexin A1 3.86146813 304.2405617 0 0 0 KNCGYSOHQZGPKT-UHFFFAOYSA-M LysoPA(0:0/16:0) 4.439883363 410.242726 C00416 HMDB07849_HMDB0007849 LMGP10050042 LPQBQFLKBCPNAV-UHFFFAOYSA-N 2-isocapryloyl-hydroxymethyl--butyrolactone 4.648659827 242.1517682 0 0 0 REAWNMHCBIUKLZ-UHFFFAOYSA-N Sanguinarine 13.94154427 331.0840032 C06162 HMDB0029367 0 INVGWHRKADIJHF-UHFFFAOYSA-N Ala/Phe/Phe/Met/Gln 28.21911856 642.2835876 0 0 0 ZXXWLOPHHUYSDI-WIGBTLJFSA-N Taurine 15.22544635 125.0146916 C00245 HMDB0000251_HMDB00251 0 XOAAWQZATWQOTB-UHFFFAOYSA-N CMP-2-aminoethylphosphonate 14.96090788 430.0657138 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N DeHA 18.63271627 174.0165129 0 0 0 OESHPIGALOBJLM-REOHCLBHSA-N FA methyl(14:0) 3.854377297 242.2246492 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N selenium dioxide 14.00018969 111.9062518 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N 2(alpha-D-Mannosyl)-D-glycerate 14.90349025 268.0794237 C11544 0 0 DDXCFDOPXBPUJC-WEDYNZIRSA-N N-Benzyloxycarbonylglycine 7.621421168 209.0688636 C03710 0 0 CJUMAFVKTCBCJK-UHFFFAOYSA-N PS(18:0/20:4) 3.653232859 811.537746 0 HMDB0012383_HMDB12383 LMGP03010039 SVOUGFFDROZBJI-DNALCEECSA-N Inosine 10.55030402 268.081217 C00294 HMDB0000195_HMDB0003040_HMDB03040_HMDB00195 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N Trigonelline 7.634495333 139.0633737 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N Ala/Leu/Thr/Ala 13.89591717 374.2166904 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N PS(18:2/22:6) 3.651454417 831.5055534 0 HMDB0012406_HMDB12406 LMGP03010979 UKKRKBLKOFZCGO-NJNSWFATSA-N Glyceric acid 11.98706946 106.0265831 C00258 HMDB0000139_HMDB00139 0 RBNPOMFGQQGHHO-UWTATZPHSA-N 2,5-Dioxopentanoate 12.297334 130.0266893 C00433 HMDB0060365 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.500296065 269.0899033 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N Ala/Ile/Ile/Ile/Val 15.44376017 527.3681843 0 0 0 ARZDJIRVQLUEIE-QKSWPAOXSA-N Xylobiose 13.11749803 282.0952869 C01630 0 0 LGQKSQQRKHFMLI-WSNPFVOISA-N Hydrogen phosphate 13.96752622 97.9769732 C00009 HMDB0000973_HMDB0002105_HMDB0001429_HMDB0002142_HMDB02142_HMDB02105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N Ile/Ile/Ser 15.66237204 331.2109636 0 0 0 PFPUFNLHBXKPHY-HTFCKZLJSA-N Ile/Ile/Ile/Ile/Asn 15.14732846 584.3899896 0 0 0 ZHBKWDGNAMBSJE-UPBZFLHXSA-N N-Acetylglucosamine 6-phosphate 14.65536415 301.0563504 C00357 HMDB02817_HMDB0002817_HMDB01062 0 BRGMHAYQAZFZDJ-PVFLNQBWSA-N PS(18:0/22:4) 3.655030389 839.568526 0 HMDB0112382 LMGP03010883 UZBGQAUYCOMBMI-FBAMSMPZSA-N Cladinose 4.654284479 176.1048124 C11917 0 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 4.637749511 239.0794065 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N aminopyrrolnitrin 12.61888135 226.0066547 0 0 0 RWAXAHFFXZKMPA-UHFFFAOYSA-N cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 13.82298629 431.049936 0 0 0 ODFOOQGQRDVSPW-PEBGCTIMSA-L 1-deoxy-1-morpholino-D-fructose 11.16948817 249.1212062 0 0 0 WEFIJUJCAJBJLB-IMSYWVGJSA-N D-galactopyranosyl trimethylammonium bromide 12.63456918 221.1264243 0 0 0 XJJVSXNWONDQRZ-QMGXLNLGSA-N Glucuronate 14.70428385 194.0426263 C00191 HMDB00127 0 AEMOLEFTQBMNLQ-AQKNRBDQSA-N Dopamine 7.602407616 153.0790365 C03758 HMDB0000073_HMDB00073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N N-(eicosanoyl)-tetradecasphing-4-enine 3.848817152 537.511888 0 0 LMSP02010036 DLTXHYMYPKOZOA-TURZORIXSA-N 1-Aminocyclopropanecarboxylic acid 11.78356954 101.0476267 C01234 HMDB0036458 0 PAJPWUMXBYXFCZ-UHFFFAOYSA-N N-Butyl-beta-carboline-3-carboxylate 4.490759292 314.1266688 C13805 0 0 WGNGIELOOKACSB-UHFFFAOYSA-N Secobarbital 4.614426189 238.1316686 0 HMDB0014562 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N tetrahydrogeranylgeranyl-bacteriopheophytin 3.664921054 886.5598783 0 0 0 DWXKAXDNMARDHM-UHFFFAOYSA-N 3,5-dioxohexanoate 13.3198277 144.04233 0 0 0 ILJSQTXMGCGYMG-UHFFFAOYSA-M Palmitoleic acid 3.837065959 254.2245964 Pyridoxine 5'-phosphate 13.50053675 249.0402202 C00627 HMDB01319_HMDB0001319 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N Acetoacetic acid 12.50200816 102.0316524 C00164 HMDB00060_HMDB0000060 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N 4-Hydroxyphenylacetaldehyde-oxime 9.625353495 151.063326 C05602_C04350_C04353 0 0 TVXJJNJGTDWFLD-TWGQIWQCSA-N Dihydrocaffeic acid 3-O-glucuronide 4.486688428 358.0906491 0 HMDB0041720 0 AELQNMHOLDHBFA-DKBOKBLXSA-N (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22.00576956 272.0297203 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N Arabinonate 13.77066568 166.047591 C00545 HMDB00539 0 QXKAIJAYHKCRRA-LKHOQCSESA-N 2-Aminobenzoic acid 5.828593692 137.0477027 C00108 HMDB01123_HMDB0001123 0 RWZYAGGXGHYGMB-UHFFFAOYSA-N erythro-D-galacto-octitol 15.2310981 242.100268 0 HMDB0029953 0 DRDSDQVQSRICML-UHFFFAOYSA-N 2-Hydroxyglutaric acid 15.53119507 148.0372143 C03196_C01087_C02630 HMDB0000606_HMDB00694_HMDB00606_HMDB0000694_HMDB0059655 LMFA01050483 HWXBTNAVRSUOJR-GSVOUGTGSA-N glutathione sulfinate 17.33880879 339.0739345 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L 2,3,4,5,6,7-Hexahydroxyheptanoic acid 14.29054871 226.0688077 0 HMDB0240292 0 KWMLJOLKUYYJFJ-GASJEMHNSA-N Formylfusarochromanone 22.02091651 320.1376418 0 HMDB0038970 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 13.6168127 393.1670447 0 0 0 CNDQGYUQXKARBT-DLOVCJGASA-L 2-Keto-glutaramic acid 10.74075526 145.0375226 C00940 HMDB0001552_HMDB01552 0 COJBGNAUUSNXHX-UHFFFAOYSA-N Ile/Ile/Ile/Ile/Thr 14.4410546 571.3950215 0 0 0 QFYSHMUNTAFHQC-WVGXURPMSA-N mercaptosuccinate 27.76340419 185.9752648 0 0 0 NJRXVEJTAYWCQJ-UHFFFAOYSA-N PI(16:0/20:4) 3.664157344 858.5271806 C00626 HMDB0009789_HMDB09789 LMGP06010958 KIQYUSYSJTUGFZ-GWAZTMTOSA-N glycero-L-galacto-Octulose 13.98822892 240.0844847 0 HMDB0029954 0 HYWDXGGHANXDIV-UHFFFAOYSA-N FA (19:1) 3.804830544 296.271387 erythro-L-galacto-Nonulose 16.24272593 270.0952114 0 HMDB0029955 0 USEZWDIVUDJKCA-UHFFFAOYSA-N Acetylcarnitine 10.31502502 203.1159402 C02571 HMDB00201_HMDB0000201 LMFA07070060_LMFA07070049_LMFA07070050 RDHQFKQIGNGIED-MRVPVSSYSA-N N-(Carboxyaminomethyl)urea 14.28278652 169.0254104 C06382 0 0 HEQOQFYJHRGZCD-UHFFFAOYSA-N Inosinic acid 15.35678878 348.0472259 C00130 HMDB0000175_HMDB00175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N indole-3-acetyl-proline 4.570474049 272.1155601 0 0 0 STGVBTJKCSSKNP-UHFFFAOYSA-N Cer(d18:1/24:1) 3.86590001 647.6220569 C00195 HMDB04953_HMDB0004953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N 2-Hydroxyethanesulfonate 11.23141572 125.9987096 C05123 HMDB03903_HMDB0003903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N Enicoflavine 4.656992292 211.0844363 C09946 0 0 GBJQPSBGSKNYHV-VMPITWQZSA-N Ala/Ala/Ala/Ser 15.97892555 318.1538755 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N Xylose 14.38657941 150.052806 C00181 HMDB00098_HMDB0000098 0 SRBFZHDQGSBBOR-IOVATXLUSA-N 3-thiodimethylarsenopropanoic acid 14.97152039 209.9695265 0 0 LMFA00000040 ICLSKJLFAMHPGA-UHFFFAOYSA-N Glucosylsphingosine 4.394490709 461.335481 C01747_C03108 HMDB00596_HMDB0000648_HMDB00648_HMDB0000596 LMSP05010031_LMSP07000001 HHJTWTPUPVQKNA-KEVGHMQTSA-N a phenothiazine 12.31470492 199.0456956 0 0 0 WJFKNYWRSNBZNX-UHFFFAOYSA-N Gly/His/His/Arg/Trp 4.361070564 691.3298959 0 0 0 ZGXBHDQYDPVJCO-QORCZRPOSA-N Glycerol 3-phosphate 15.03712719 172.0137064 C00093_C00623 HMDB0000126_HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N 2-Hydroxyhexadecanoic acid 3.918830493 272.2349038 0 HMDB0031057 LMFA01050423_LMFA01050047_LMFA01050422 JGHSBPIZNUXPLA-OAHLLOKOSA-N Sorbitol 13.65444687 182.0790976 C00794 HMDB00247_HMDB0000247 0 FBPFZTCFMRRESA-JGWLITMVSA-N 4-Hydroxy-2-oxopentanoate 14.27862763 132.0422788 C03589 0 LMFA01050466 HFKQINMYQUXOCH-UHFFFAOYSA-N PE 8.267357073 271.0455031 0 0 0 FNMRNKWEDURENQ-UHFFFAOYSA-N Ala/Lys/Leu/Asn/Thr 4.389528871 545.3163639 0 0 0 KABOZAMCKBIMKK-WKEQQPHFSA-N Histidine trimethylbetaine 11.57263282 197.1164924 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N 2-dehydro-3-deoxy-D-fuconate 14.29296172 162.05291 0 0 0 VIWKBGJQSKXILW-AVLQTNBFSA-M Urocanic acid 11.40631242 138.0429675 C00785 HMDB0000301_HMDB0062562_HMDB0034174_HMDB00301 0 LOIYMIARKYCTBW-OWOJBTEDSA-N N-(docosanoyl)-tetradecasphing-4-enine 3.874393455 565.5437616 0 0 LMSP02010038 ZEQGGWNOJHBYRD-NXCSZAMKSA-N Eucaglobulin 3.848245929 249.0872204 0 HMDB0036742 0 GMBUWWLCKJYTTG-UHFFFAOYSA-N Dictyoquinazol C 4.363948949 342.1217259 0 HMDB0040442 0 RFAIUXGESYTSKG-UHFFFAOYSA-N 12a-Hydroxyisomillettone 22.02570299 394.1056219 0 0 LMPK12060038 ZHVWUSXXZNSTGY-UHFFFAOYSA-N 1,8-Diazacyclotetradecane-2,9-dione 4.485448419 272.1737427 C04277 0 0 HERSSAVMHCMYSQ-UHFFFAOYSA-N Sphinganine 1-phosphate 7.635233786 381.2646281 C01120 HMDB0001383_HMDB01383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N 3-Hydroxynonanoic acid 4.499382622 174.1255984 0 HMDB0031513 LMFA01050025 XBUXARJOYUQNTC-UHFFFAOYSA-N avenolide 3.902545641 240.13615 0 0 0 UOBYXVHBYDUQMN-JLOHTSLTSA-N Ribose 5-phosphate 15.72600825 230.0191653 C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N Galactose 13.99320811 180.0634529 C00984_C00124 HMDB0033704_HMDB00143 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N 1-[(3-Carboxypropyl)amino]-1-deoxyfructose 10.31934074 265.1161026 0 HMDB0038663 0 HUEOABWGBTXQNF-SFKDOBOXSA-N Ajoene 21.99602045 280.0261311 C16757 HMDB0033566 0 IXELFRRANAOWSF-ALCCZGGFSA-N Sedoheptulose 7-phosphate(2-) 16.22875297 290.0403362 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 3-Deoxy-D-manno-octulosonate 8-phosphate 16.52587986 320.0511271 C04478 0 0 IZZNRKJLBIYBJN-XMABDTGBSA-N Fructose 6-phosphate 15.93187426 260.0295945 C00085 HMDB0000124_HMDB00124 0 GSXOAOHZAIYLCY-HSUXUTPPSA-N METABOLITES_END #END