#METABOLOMICS WORKBENCH Ghizal_20251013_024138 DATATRACK_ID:6557 STUDY_ID:ST004291 ANALYSIS_ID:AN007135 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 POSITIVE 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 Histidine trimethylbetaine 197522.9844 398767.5938 604187.4375 954678.1875 811883.0625 846231.1875 1099283.125 517353.4688 1005865.125 254204.9688 536198.1875 323594.6875 283346.6875 Ala/Lys/Lys/Asp 81843.28906 171180.25 123275.1875 177706.8281 129654.7734 247602.3906 124967.7891 157191.5 488744.1875 139175.625 155933.5938 0 81166.88281 Guanine 59983.63672 69402.07813 45336.35156 78772.4375 73102.42188 91019.35938 66185.73438 62594.69531 273890 71835.13281 85244.09375 14858.88086 55329.24609 3-nitro-2-pentanol 46354.48047 76365.22656 62582.54297 80609.1875 133181.4531 170902.2969 95976.47656 138807.3906 350189.4063 38626.53516 187264.8906 49937.14453 95383.82031 Isonicotineamide 143507.5625 106944.875 71942.24219 68832.27344 211609.1875 434047.5938 61264.1875 55388.02734 329584.4063 209786.8594 164495.5625 58973.26172 50955.23828 Type IV cyanolipid 16:0 ester 0 294666.2813 520232.2188 394516.0938 143305.5781 211853.4375 409803 258737.2031 327729.4063 160089.2656 0 184483.6719 259092.9688 Ala/Leu/Asn/Pro 83948.94531 87453.25 41371.66016 50616.10156 90443.07031 123040.4453 56664.42188 53878.37891 149317.5938 88436.64063 91942.875 0 38814.31641 N3-hydroxyethylcytosine 4510753 4050954 3496768.25 4080417 5279116.5 5418357 4406550 4167033.75 7014698.5 2694133.5 4590322.5 2468776.75 3105849.5 Ala/Glu/Glu/His 1168735.25 1363033.625 491926.5313 698604.5 1464083.875 1611948.25 697425.625 807800 1926938.25 1061178.375 1646742.875 0 507141.5313 Prekinamycin 66623.01563 67550.69531 49227.84375 53452.99219 63966.50781 102284.1094 54562.65625 37641.23438 154733.8281 77823.625 88873.03906 0 43668.29688 Alanyl-Proline 69468.23438 54712.63281 57172.10156 72304.14844 205249.2656 234463.8125 73202.95313 58167.14844 62705.25 47702.24219 147185.5469 58425.69531 70373.16406 6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 126624.2109 119341.0703 67791.32813 113168.7344 147833.9375 147193 73852.67969 85455.96875 160251.1875 103000.4688 131778.7813 0 81050.36719 Pipecolic acid 3562340.75 3027056.5 1849723.375 2180842.25 3917176 3681993.25 2018469.625 1967443.375 4954567 3227857.5 3564257.25 31967.79102 1752550.875 Asn/Leu/Pro/Pro 635647.125 593701.3125 179683.3281 269417.7188 801984.6875 844810.9375 236987 193855.6875 727575.375 649014.875 685988.875 0 193747.2188 Histidinyl-Leucine 86733.38281 91472.57813 50312.20313 79259.20313 95142.26563 108146.6328 72442.91406 86916.14844 152154.8281 90401.88281 97070.13281 35429.60547 58667.53125 Homocarnosine 57076.40625 82358.02344 34050.60156 61891.26172 83265.55469 95182.82813 32357.5 42009.69531 147940.0625 66516.19531 76512.01563 28966.04102 50383.44141 Arg-OEt 88312.32031 70917.92969 46990.47266 59524.01953 93109.47656 104244.9297 46381.55859 56081.15234 100384.1953 64588.64063 97901.71875 10943.00977 51042 PE(19:1/0:0) 180539.9844 289773.0313 179100.6094 188482.5 195461.3438 295620.2813 176940.9219 147032.5156 256213.75 154950.6875 231444.5156 147593.1719 75819.54688 Resveratrol 4'-(6-galloylglucoside) 2650684.75 2423812.5 1011059.938 1658489.875 1840796.25 2167044 1223727.75 1340790.875 2227627 1871038.375 2223211 630759.375 294513.375 Temurin 171181.0781 211478.4531 105398.5625 147937.1406 242496.0156 256300.6719 126721.4531 107802.2578 176131.5781 158335.9531 235976.3281 18477.82227 108377.1797 3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid 12926342 11806765 1810091.625 4964238 14779982 14375386 4030100.25 3617126.25 11983054 13719243 13276944 930807.3125 200607.3125 Lysyl-Valine 58283.18359 74593.42969 18364.85352 43838.57422 84210.51563 117188.7188 42922.21875 49026.58984 101014.7266 87589.41406 106955.2344 0 35197.24219 6-Methyltetrahydropterin 1615574.25 1538362.125 750685.625 1228681.375 1548458.625 1698983.375 1164419.25 1084340.875 1458345.875 1745438.25 1674043.5 454646.0938 208609.9375 Asp/Val/Pro/Ser 621618.375 551368.4375 342799.8438 434894.1563 576044.125 653495.6875 372865.6563 385239.5625 669366.25 549943.125 678235.8125 0 332379.875 PA(43:4) 411250.7813 304635.2188 121487.2109 154563.8125 437751.6875 290505.2813 163550.7188 151880.6406 310747.5313 392569.125 280003.8125 0 142415.1875 SM(d18:1/16:0) 412137.4375 271299.8125 285029.9688 306610.5313 765389.6875 285703.7188 344053.5625 251312.8594 333206.9375 301403.8438 255000.625 364915.8125 277767.4688 Plaunol D 1359135.125 1803954.5 142983.6406 423231.9375 2333527 2250705.75 405185.9688 232248.6094 1688264.5 2436815.25 1705879.375 73195.01563 0 5'-Methylthioadenosine 1238036.25 1914371.875 1407351.125 1600701.625 1828661 2194841.75 1299136.875 1851363.125 2903155.5 1624096.625 1959287.875 948427.375 1620931.75 Cyclic ADP-ribose 2029098.875 2328772.25 985011.875 1454032 2219554.25 2628775.75 1420486.375 1366663.25 2683530.5 1982619.875 2301469.5 904533.6875 1131087.25 Ne,Ne dimethyllysine 107110.7656 147692.1406 49331.66797 76468.60938 138422.3281 137027.6406 66286.64844 74772.9375 176466.2344 107448.3516 138408.9531 53401.07422 69778.71875 DG(20:1/16:1/0:0) 3646666.25 3040268.25 1374429.75 1488354.875 3612216.75 3079256.5 1397516.75 1475373.875 2380571 2998686.75 2939274.25 0 1514023 Ala/Val/Gly/Pro 191047.4063 221324.2969 55512.66797 71021.38281 204601.25 254481.9844 88027.67188 83556.24219 229184.25 211304.7813 250741 0 75226.17188 Adenosine triphosphate 66472.17188 64057.33203 63389.68359 84911.53906 98835.50781 131557.0938 79872.75 99252.96094 200977.5313 59772.38672 173120.3438 75914.26563 73301.82813 gamma-Aminobutyric acid 5713037.5 5605561 1160166.75 1446584.5 6034024.5 8639656 1346246.125 1226659.625 3371063.5 5399250.5 6166245 138030.1563 1237432.25 tyrosinal 372782.0313 400469 273538.6875 318160.4688 402575.2813 849400.75 252888.5 264875.5625 447823.3125 432379.9688 413813.75 381624.3125 165204.0625 Jasminine 201862.8125 268354.1563 109645.7969 150700.5938 307093.9688 276045.2813 163001.9688 139109.75 176806.8438 108526.7266 268767.7813 177882.4844 114440.6797 Asp/Asp/Pro/Ser/Trp 1231878.25 1280038.25 237483.4063 535625 1134989.625 1802508.5 335942.8438 290139.3438 1167435.125 1138737.75 1514155.75 260333.0625 108478.3047 6,7-Dimethyl-8-(1-D-ribityl)lumazine 506257.5938 520280.9688 151967.7656 216990.3281 525084.125 624590.625 194316.8438 189775.125 349749.5938 420477.5313 597850.0625 0 191679.1563 LysoPE(0:0/20:4) 230247.125 211927.0625 376402.875 336526.4688 440331.375 385397.2188 314718.1875 224502.7188 371586.625 184953.8438 424906.5938 252956.625 254001.3125 2'-deamino-2'-hydroxy-6'-dehydroparomamine 123310.7422 91543.13281 75707.40625 121337.7031 160543.5625 183769.6875 136625.2969 118363.375 131266.4844 131768.9531 118401.375 130495.9297 93699.30469 Aspartyl-L-proline 5624612.5 5551398.5 1862810 2605947 5680547 7108897.5 2314460.25 2263667.25 5614320 5891753.5 6754483 107464.4219 2267864.25 7-Dehydrocholesterol 82458.78125 102110.8594 80797.48438 111224.3438 108832.1484 119053.7891 90614.70313 83694.09375 103615.7031 94922.375 123302.7969 43201.90625 70601.35156 Glutathione 797279.9375 1000602.5 1293593.625 1636441.875 908556.6875 930574.8125 1316019.5 1591746.625 2063346.75 782433.75 911697.875 1411735.5 1375351.125 Phosphorylcholine 85809320 85084960 39682476 45817908 94203408 135213248 44749368 40864184 84486296 100905360 118819408 3991348.75 39817572 Febrifugine 190207.9844 176857.5 53299.42969 73662.89844 191792.4219 232086.0625 84067.03125 56273.1875 117686.3438 179311.0313 200820.0156 0 72443.89844 Pyridoxine 7295026.5 7173048 3083087 4236046 8468014 9748925 3830336.25 3408980.5 10012065 8172667 8681258 4013511.25 2723135.75 Cys/Asp/Phe/His/Pro 2885024.25 3651278.75 813611.8125 1173962.875 2739252.5 3496928 1178716.375 1146280.75 2416369.5 2679849.25 3631382.25 575820.3125 439605.9688 Diphthamide 73117.1875 95004.19531 41651.41406 103564.2734 132934.0469 84110.5 51326.33203 93736.20313 145629.7344 83645.82813 105438.3672 56522.60156 93685.45313 Ectoine 257444.3438 280615.6875 380737.6563 345109.1563 414670.875 316207.375 303118.125 249763.4688 242275.5781 244769.8281 261473.9531 255618.5469 257926.4375 Ile/Cys/Phe 61228.38281 73615.98438 72670.71875 86981.67188 87052.16406 172545.5469 68966.66406 79805.6875 128553.8594 57192.17969 108706.9141 120768.1406 72354.71875 N6,N6,N6-Trimethyl-L-lysine 5306546 5583476 1707350.625 2466192.25 6262861.5 6740813.5 2352257.75 2263532.75 4924335.5 5195327.5 6281186 1664473.625 1989748.5 Viridiflorin 971705.75 702373.8125 249615.1094 412999.4375 831333.5625 916900.6875 315026.375 410974.4688 1079938.75 651873.3125 883664.25 529441.75 329791.9688 LysoPC(P-16:0) 555606 620500.9375 566662.875 651626.5 734715.1875 727986.125 604867.5 592732.3125 812329.125 653333.3125 677186.5 559460.8125 450056.0313 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 247962.8594 249285.1875 95722.82813 107285.8359 363189.5625 409583.375 138958.5469 67583.97656 115066.8203 360621.7813 221659.5781 93251.17188 62331.02734 5-Nitro-2-(3-phenylpropylamino)benzoic acid 188800.4063 146604.3906 204127.1406 239430.5313 160427.0938 227747.3125 147225.1719 214188.3281 314041.625 167235.4531 168579.7344 203522.2656 180268.0781 Tryptophan 2356464 2493634 1466676.125 1883029.75 2331864 2649539.25 1611305.25 1814762.75 3322491.5 2450622 2248091.5 1839975.625 1454783 LysoPC(P-18:0) 183138.3281 270714.375 160891.8906 222355.2031 252643.0156 253106.0313 199533.4844 236394.0313 315871.5938 246729.2969 226030.4844 202094.6563 182574.9688 N-Acetyl-L-glutamate 5-semialdehyde 64046.04297 70122.41406 53937.73047 60039.30469 45776.10938 70296.3125 55482.46875 46189.32813 104780.6328 29945.14258 81366.39063 70752.30469 37925.41016 Ile/Ile/Pro 128276.9766 100896.4766 74715.42969 117066.4688 122660.2422 150992.2344 104992.5547 62064.62891 143822.1719 66830.88281 130476.0703 121146.5234 82258.67188 Asparaginyl-Proline 722326.6875 915478.5625 606244.25 852784.1875 814379.1875 970975.875 795644.625 782962.0625 904490.875 757745.125 1014469.625 967762.75 196726.9375 indole-3-acetonitrile oxide 25558.57031 13996.80273 9272.628906 13352.43164 106184.3984 107674.3516 12309.65039 10064.5127 8051.719238 9860.951172 131985.6875 16095.54492 11525.71582 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 4112163.75 3941273.75 2751919 3331179 4863326.5 4935825.5 3322902.25 2861930.75 4236592 3593783.5 4604963 3079457.25 2765579 Pyrophosphate 72912.60938 130550.0938 154508.0625 183243.7344 124558.9063 87475.80469 179866.5 161922.7344 127135.1719 64776.13672 67918.45313 130676.5859 209831.2813 LysoPE(18:1) 533460.875 714959.625 535874.1875 611929.8125 739373.1875 800007.1875 582308.0625 514908 741600.75 595620.3125 725529.125 577362.375 449542.4688 Oxidized glutathione 1244096.625 1137841.875 1379654.5 2116339 3480271.75 4288063 1900326.25 1892140 1598581.5 1270887 3995106 2499483.25 1482497.375 Hydroxyprolyl-Valine 261316.2813 239269.9219 140790.0469 172726.8906 302141.9688 412482.2188 155376.75 143045.2344 414927.9688 275375.5313 279975.2188 311089.6875 138873.9219 2-Oleoylglycerophosphocholine 1654356.25 2694706.75 2232491.25 2550682 2568835.5 2668270.25 2230064.5 1978365.5 2960410.75 2221017.5 2760081.25 2325776 1466782.625 Tiglylcarnitine 130898.0547 112675.9219 38547.23438 62232.48438 105394.7109 145596.6563 50836.79688 64616.02734 62668.57422 107432.7344 121887.2891 44863.38672 29875.33008 MES 265157.3438 284619.1875 328809.9375 339272.8438 378214.9063 408278.6563 268472.1875 256892.5 478971.9375 335918.8438 285296.8125 464145.2813 183990.0625 Dihydrothymine 1978936.5 1853454.25 1426329.625 1830599.375 2101679.25 2714723 1570738.625 1520108 3213267 2008469 2261486.25 2155682.25 1459692.5 PC(DiMe(9,3)/DiMe(9,3)) 2300478 2031354.25 1333515.625 1407168.25 2359644.75 1846531 1433020.125 1525710.125 1854575.375 2036210.875 1703689.625 1389066.5 1270079.25 Dopa 670427 376743.4063 740199.375 623662 677383 633707.125 620166.75 692265.9375 457602.4063 474300 588435.5625 689386.1875 435162.9063 2-Palmitoylglycerophosphocholine 6071247.5 7031202.5 5630078.5 6784280.5 9410345 7150920.5 5988046.5 6130349 7676772.5 6515783 6245830 8518174 4681996 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 1436571.875 1500066 728025.5 808499.375 1504355.5 1639618.75 914626.5 763087.5 1466689.25 1504076.875 1572654.125 760463.5 655723.8125 PE(15:0/20:0) 14669034 11615276 8198823 8287433 14901430 11403827 9076500 9786912 11483165 12969225 11063557 7347251.5 9266616 N,N,N-Trimethylethenaminium 148043.4688 121365.6719 36545.58594 61218.66797 139785.2188 176599.3594 60336.69531 49966.85156 100844.0703 122179.2188 155819.375 25486.00781 76882.16406 N-acetyl -D- glucosaminitol 461674 371564.5313 246249.625 316636.875 461725.2188 588263.8125 304885.75 289558.6875 541752.9375 487621.8125 470265.7188 380027.0625 239127.8906 Lysyl-Proline 642570 709327.25 159847.7031 210940.4531 636297.6875 733511.625 205767.9688 191269.2031 728402.0625 708973.3125 875254.8125 0 216802.3594 Arginine 8758770 10990914 5391350.5 7286312.5 11379499 11206055 6406258 7102118 13220263 8817091 12463999 7575164.5 6794839 Glucose oxime 134779.3125 136859.7344 150172.3125 167093.5781 203333.375 177361.4531 156022.5469 138846.8438 253092.2813 187544.9375 122700 245512.4844 115666.4766 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 294648.7813 314134.9375 124224.6563 143652.5156 298002.6563 348840.75 148113.1875 138395.0313 242745.25 269411.5313 299851.6875 161776.5313 119839.9688 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 212271.1875 174036.7031 255661.2656 223730.3906 350230.5313 237960.875 264335.8438 277483.75 65068.10938 193150.4531 217228.2188 190059.9375 268947.4063 PC(14:1) 144752.0625 200314.0469 155854.2969 194510.4219 166086.1719 217498.2813 128602.7969 222684.2656 216301.6875 182015.9688 223345.9531 166094.2031 121135.8984 N-Acetylleucine 83853.09375 87747.51563 63360.40625 79927.90625 119072.8125 99981.85156 65673.60938 74063.25 111280.4141 92861.0625 93181.75781 91239.6875 65488.21875 Glutamylproline 1485588.875 1668078.375 714451.25 985279.625 1400774.625 1827433 885208.1875 864007 1749731.375 1601279.25 1907961.625 475962.6875 922634.5625 Glutamic acid 22365008 22717032 29628494 37106344 24749822 30040466 36000928 34622344 40653156 24073274 26283414 40254896 30732234 3-Amino-2-oxopropyl phosphate 211122.25 191171.5313 360314.9063 255376.25 203117.125 155822.2969 256333.0625 255353.2031 210225.6875 138824.3594 149352.6875 237762.5469 265087.5625 Ala/Ala/Ala/Ser 54450.34375 55963.17188 76117.07813 118923.7734 108932.4609 152468.0781 103707.3125 101539.0625 76135.70313 67660.1875 108165.0547 136096.75 86266.70313 Glycerophosphocholine 11163827 11089851 6364043.5 9109438 11976570 13513044 7854442 8348921.5 12429812 10217860 13169206 9022419 7410932 4-Aminobutyraldehyde 579153.375 579117.5625 275985.625 360369.5938 509907.8125 693671.4375 367539.8438 350536.1875 540021.3125 602238.375 718348.9375 271691.25 220952.5625 1-Nitrohexane 20126658 19432320 9925933 15744972 23355496 25766054 11426453 11400612 25986926 21347362 23757870 17365908 9745019 Aminohydroquinone 124733.6172 125032.3984 55687.92578 94709.4375 147254.5938 155332.75 84316.02344 70135.46875 93788.96094 105956.9922 159929.6094 89313.96094 51149.32813 5'-amino-5'-deoxyuridine 66608.34375 78509.42188 114308.1953 120234.4219 72506.57031 95424.17188 107450.6484 138767.2656 97545.26563 74316.92969 79499.8125 115184.8359 108633.9688 Ile/Lys/Pro 3089986.5 3041765.75 1955167.625 2608548.75 3560418 3864984.25 2206584.5 2566254.25 3240336 2900488.25 3544796.25 2862324 2098717.5 Gentioflavine 608390.625 689895.4375 658471.1875 791280 486474.9063 500947.25 648376.625 637179.8125 895937.6875 642322.125 393475.875 719605.5625 587911.625 C17 Sphinganine 362894.8125 76224.99219 14442.43164 74013.84375 362874.0938 14952.50098 14025.12305 14325.37891 12420.65918 88418.71094 56824.72266 107627.1172 57082.26953 4-methylmorpholine N-oxide 7748685.5 7824165.5 4352295 5287948 8553320 9635925 5342352.5 4706057.5 10343942 8104531 9090728 7552588 4047986.5 potassium dihydrogen phosphate 58381.67188 61570.55469 35713.69141 88858.09375 84319.10938 52949.83203 72139.125 102893.8984 89160.75781 59660.21484 63239.16797 62357.33984 115359.4297 SM(d18:1/18:1) 669864.125 531335.625 650665.5625 734872.3125 762946.5625 540994.125 914133.25 681630.375 679474.0625 588087.75 476556.6875 845191.4375 775013.625 Tyrosine 11044485 10842130 6706178 9508869 13444945 13204803 8131836 8332045 13683253 12264407 12818381 10443131 7181809 SM(d42:3) 2013076 1547107.75 2076731.875 2237703.75 2241885.25 1548431.625 1974106.375 1856134.125 1809307 1918969.25 1020404.5 2309465.25 1842441.125 LysoPC(O-18:0) 302394.9063 249754.3125 213405.8438 271840.8438 312913.25 250630.3438 213239.2344 223417.6094 191486.8438 234328.5938 251595.4531 231945.1406 178756.375 Methionine 14073877 13634319 6856191.5 8807705 16730177 16674626 7694789 7909002 17229126 14849438 15901500 12310255 6827958 Gluconolactone 123607.5547 152767.1875 289950.2188 280748.25 164892.875 244567.8281 290797.2813 239614.9844 274384.25 188787.6406 247607.1406 251079.8594 227528.9844 Pro/Thr/Thr/Ser 265343.9375 335337.2188 250492.7813 262747 223211.4531 293684.9688 327316.5313 220412.6406 207383.2969 196299.1563 261824.3594 266110.5625 237642.75 P-DPD 16619.38867 24610.87305 67656.78906 94214.78906 32582.39648 38956.66406 103240.0469 85078.45313 37161.35547 28281.00977 29264.27539 106128.5313 61895.5 N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 1213111.625 965034.1875 1259766.875 1333539.75 1272373 1139443.5 1305579.625 1379373.625 1243880.625 1188442.75 1067774 1315095.5 1251934 Theanine 165932.2813 164011.1719 88517.92969 129034.2109 184023.1094 211552.5469 110543.6094 89709.48438 237063.8125 175756.1094 172034.25 179263.6563 106758.6563 Mycinose 143477.0156 150384.4063 104253.0859 146552.5625 162533.6094 187062.0469 132240.0781 141550.5625 228734.2344 146568.2188 172494.9219 188405.0938 141727.0469 N-acetyl-demethylphophinothricin 125128.9141 92022.03906 71546.00781 58556.69531 116448.0781 106828.5391 74972.89844 94020.54688 83104.84375 107608.9453 105164.6172 79317.26563 70764.88281 5a-Cholesta-8,24-dien-3-one 117470.8984 170868.375 107711.1641 125270.4063 137319.5625 149450.7969 127025.7969 105187.25 141878.25 149374.25 163594.6563 89880.17969 101799.7109 aminooctadecane-diol 403124.5313 187141.9844 183589.7031 138347.8125 482308.0938 170159.9375 151760.7188 234158 62633.02734 321504.25 166227.0938 221255.2344 132068.9844 Thr/Trp/Cys 65102.44922 41481.98047 126964.0703 161035.5156 41301.03906 0 176719.7813 155995.3125 150155.5781 44212.78125 66073.25781 151680.9844 138902.3594 Threonine 2750535.75 2895860.5 2174597 2745844.25 2772626 3678625.75 2645421.75 2257270 3033321 3486753.75 2484211.5 2675140 2358237.5 6-Thioinosinic acid 194295.5313 296781.9063 234656.5313 297395.6563 205455.7656 196057.1406 230938.9844 122807.5234 364259.5313 182699.4219 299679.0313 214393.2969 162875.8438 Adenine 442431.4063 504840.3125 456884.2813 587977.5625 506438.0313 576753.4375 510186.9063 505507.4688 793289.5625 490079.4375 579685.6875 673313.5 481099.3438 Ornithine 3646546.75 4224143.5 2413083 3761440.25 4660247.5 4736755.5 2747520.75 3102017.75 5231398.5 3503011.75 4915110.5 4081011.75 3306455.5 N-acetyl-L-2-aminoadipate(2-) 2286823.25 1932775 1076826.875 1382236.375 2626253.5 2700172.25 1280691.5 1278794.875 1520356.5 2110719.5 2441995.5 1607409.5 1112379.375 aminocaproamide 2122670.75 1956613 1760970.25 2428388 2150198 2314062 2038010.625 1939050.25 2664884.5 1902057.5 2153267.25 2562217.75 2000369 3-Ethylmalate 415825.7188 403548.6563 452444.6875 856473.6875 520975.5938 524014.0313 621867.0625 617443.6875 539985.8125 423009.875 459630.25 816024 509882.5625 N-Acetyl-D-glucosamine 995158.3125 927079.25 496541.8125 633660.6875 1177598.25 1330934.5 558220.375 540824.4375 688819.8125 965625.5 1184287.625 765356.375 452130.25 Maleic acid homopolymer 87783.82813 112208.3906 113027.9141 153803.5625 129441.0625 203188.6875 116243.4375 123117.4688 159329.25 96100.19531 108453.6875 254632.3281 115523.1484 Isoleucylproline 2951260.5 3142177.5 2582655.75 3632731 3116635.25 3575347.75 3103552 3096109.75 4028556 2827077.5 3273018.25 4102861.75 3106721.75 Proline 52721188 46184580 32835312 40195384 52612968 62032692 36804448 34168076 58411280 51152772 53099112 53511716 34305980 PC methyl(16:0) 596593.0625 586262.3125 501462.3125 578369.6875 751361.125 626775.1875 483801.5313 518941.1875 539184.75 524095.7813 634544.375 720612.25 420827.7188 1-octyl-2-octyl-sn-glycero-3-phosphocholine 389690.9688 407600.25 394810.8125 332281.2813 451636.9688 413899.3125 342911.6875 355784.9375 421871.7188 341217 426590 509350.5313 288938.1875 3-Hydroxyisovalerylcarnitine 1658195.625 2064197.875 886803.0625 1247038.375 2012012.5 2020167.75 1184176.875 1098885.125 1224988.25 1608752.125 1993715.625 1344372.875 1019273.125 Isoleucyl-Alanine 2380646 2324664.75 1432339.125 1772572.125 2323330.25 3243392.5 1701674.625 1492622.375 2700464.5 2230095.75 2914947.5 2306543.5 1617882.5 Cysteinyl-Tyrosine 60663.69141 46120.08984 58388.94531 90946.125 177557.2969 215050.7656 63778.22656 80271.91406 44081.58594 40170.10156 228231.2188 121497.7734 71014.39063 CMP-N-trimethyl-2-aminoethylphosphonate 733189.6875 830588.6875 247342.7813 393438.7813 913455.5625 1088332.25 312745.5625 346928.4688 661718.3125 921106.3125 1044768.313 338148.5625 334641.4375 4-Guanidinobutanoic acid 235757.9375 238408.3125 466379.3125 599278.375 237171.2188 284153.0938 561373.375 545022.9375 319636.4375 245819.8906 256684.8594 591628.1875 452172.375 toxoflavin 293028.8438 244933.4063 106656.4063 130830.3672 329435.9375 313377.3125 131569.7344 134531.5 237390.4688 259000.2031 321766.875 233767.1094 99467.70313 beta-aspartyl-L-leucine 161976.125 145588.2188 101578.3281 113092.8047 169362.6406 183711.5469 95102.03125 103131.875 177613.9063 167732.4063 162227.3125 153299.6875 98189.64063 LysoPC(18:0) 6690611 6640596.5 5194257 7317898.5 9033704 7208478 5684505.5 6153280.5 6026154 7506806 6820929.5 7930871 5058999.5 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 68743.39844 77815.39844 69109.92969 103516.8828 74377.53906 85647.9375 82898.17969 93214.57813 114802.7266 72070.21875 81781.0625 118805.0625 91232.67188 Glutamine 187965552 178902736 142904320 177849712 207696384 240059616 138294048 152300448 187338992 208563408 219195504 160317872 159109280 LysoPC(15:0) 299409.5 367946.4688 294142 293465.7188 331067.6563 350722.2188 318624.25 249829.1094 281181.7813 306733.125 348240.25 404130.4375 179264.4688 Muramic acid 904330.8125 811845.0625 1167510.875 1246436.875 852378.3125 1309243.5 1491573.375 1175849.25 848860.375 934026.875 935370.4375 1356016.75 1368327.75 Imidazoleacetic acid 112773.4453 88818.78125 48942.00781 58222.56641 100243.7422 142970 62646.13281 53997.39844 21310.29492 89788.53125 109542.9063 54028.375 55748.85938 SM(d16:1/24:1) 1283873.25 886837.9375 902102.75 883376.5625 1217188.75 922114.75 886407.5625 932898.0625 915719.5625 1185341.75 884635.1875 1003183.25 882298.0625 glutaramate 26653444 30401626 23294184 29134788 29499828 33289802 26110088 26078056 35337524 35173712 29934556 29801876 27104236 2-Oxoarginine 306310.375 312223.125 345088.0313 327702.3125 265419.0313 253343.8906 312367.6563 260506.4844 194372 308885.0625 232107.1563 270655.4688 232568.8281 Adenosine 217189.9375 227135.9844 190846.375 213496.1875 241913.3281 259715.3906 258666.1094 201701.5938 304260.3438 205807.7969 307463.2188 345449.3438 170550.5313 Pantothenic acid 1061686.25 1002413.313 749042.9375 956382.0625 1207837.25 1338192.625 1000653 877654.5 734491.5625 1187310.875 1306526.875 1033389.5 684299.4375 3'-Methoxyfukiic acid 101304.1563 96513.73438 156313.2188 223848.7969 89511.10938 113375.6094 178865.9844 175591.7031 134939.6094 75889.09375 100506.5234 203718.25 185435.6406 PE(22:4/P-18:1) 1231361.875 805831.1875 807229.9375 1006980.75 1075146.75 900217.9375 939811.1875 899020.125 887312 1126338 863065.625 1055606.25 819601.6875 Slaframine 4098409.25 4443773.5 3463412.25 5052076 4798116.5 5358456 3910551.25 4047792.5 5238443.5 4058526 5192512 5954058 4009486.25 8-Amino-7-oxononanoate 4515357.5 4282166 1660562.375 2164937.75 5507429.5 5834142.5 1704419.75 1741196.125 1878059.125 4229283.5 5334340 2546526.75 1610399 Dethiobiotin 184466.7031 177697.1406 43655.67188 74090.00781 186649.3438 184348.8906 41095.56641 42625.95313 127765.8359 184858.6563 235488.8125 0 59529.5 Hippuric acid 261691.3438 297722.2813 105660.7891 169597.5156 395918.1875 556164.1875 113937.7031 110777.6719 143728.1094 296018.2188 441321.8125 226942.5625 123720.9063 Neotussilagine 252718 231673.5938 58105.03516 62423.93359 216706.9688 339770.9063 58719.44141 59924.12109 195582.0313 269834.8125 289395.8125 95444.94531 62968.07422 Butyrylcarnitine 1102011.5 1061519.75 290831.2813 370249.75 1135000.375 1354594 332251.1875 307605.6563 336800.6563 964381.75 1191185.125 402084.0938 300936.125 5-Amino-3-oxohexanoate 284917.6563 306070.375 115864.7734 131826.25 301494.4688 376886.4375 143329.75 120748.8672 218352.0156 298932.4063 341462.9375 187784.3125 131656.2969 Asp/Cys/Cys/Ser 52166.55469 97809.51563 14271.49414 42329.11719 81723.84375 144302.7813 29372.70313 22657.53516 29467.47266 87381.90625 121831.1797 46000.61328 0 Citrulline 3223095.25 2870475 2623072.5 3526935.75 4878768 3624461.5 3494553.75 3387650.25 5291589.5 3336892.5 4591868 5724666.5 3577510.5 N-Acetyllactosamine 661231.375 697205.1875 911931.25 1039401.375 758430.4375 908231.0625 1065913.375 966240.4375 713864.6875 700760.75 830364.375 1239964.5 909350.5625 Ala/Ile/Pro/Pro/Ser 2052274 1844155.125 887905.3125 1184632.625 2047641.75 2050813.375 1121098.125 993090.5625 1361954.125 1709437.125 2117853.75 1425755.375 1065401.625 SM(d18:2/24:0) 1181884 835993 1130283.25 1060134 1239490.75 755889.875 1170818.75 1198802.75 730836.6875 950133.125 834428.375 1215519 1253425.625 Thiamine 405006.5938 404970.25 190330.0156 253467.5313 368687.4688 474989.5313 210405.4375 199906.4688 371168 424117.5938 472086.7188 270509.4063 192400.9219 1-Pyrroline-2-carboxylic acid 126424.4844 145007.7969 171890.7969 182662.5938 148842.5469 108357.6563 137490.7969 154340.7969 80539.54688 141362.7813 111486.0625 152605.9688 123424.3594 Longifolonine 696118.375 769418.875 683382.375 989819.625 502699.9688 467190.9063 714617.4375 858852.875 659182.5625 756596.5625 448111.4688 866744.1875 626410.9375 Heptadecanoyl carnitine 940349.1875 1031454.688 568433.75 548736.4375 1111401.5 1150097.375 534255.25 591191.75 430801.625 869332.625 1134578 726385.75 489004.6563 Phenylalanyl-Aspartate 88498.78906 82062.75 59318.35938 86267.50781 80215.33594 112658.6797 64574.05859 59664.32031 96627.41406 90197.82031 93438.08594 94307.96094 71255.08594 3,5-Dichloro-4-hydroxyphenylpyruvate 73377.45313 76216.55469 57514.44531 78643.35156 85269.86719 90241.75781 25997.05859 73847.08594 121685.0391 87851.98438 94268.07813 93657.75781 59996.64063 But-2-enoic acid 53820.26172 41816.45313 43279.12891 62223.28906 56223.64063 75783.82813 52117.98438 54502.96875 72771.42969 47965.14844 63798.17969 105733.5781 46280.72656 4a-Hydroxytetrahydrobiopterin 189487.7344 416072 903738.125 1352460.75 332575.0625 404183.0313 1242898.125 1334488.5 748533.3125 238641.9688 366867.0625 1553516.375 1289326.125 D-desosamine 783121.75 755998.75 391071.5 494345.0938 901741.3125 971529.125 435928 414607.1563 467010.625 745313.5625 971828.1875 571037.875 421217.5313 Selenium Sulfide 580470.375 427532.375 246840.3125 314460.2813 645006.25 427581.5313 257732.5313 279507.2813 483287.6875 470468.7188 714214.1875 300175.25 294767.3438 PE(14:0/20:3) 233227.75 180936.0469 476831.3438 416254.125 225571.3906 306806.7813 450460.6875 442258.125 269081.1875 216515.9063 374409.0625 439014.2813 414282.75 SM(d18:1/18:0) 1364956.875 1019523.563 1140167.375 1209506.625 1256749.75 1068729.875 1203460.875 1200203.125 1127456.25 1212599.125 886754.0625 1640211.5 1259416.25 Hydroxybutyrylcarnitine 957075 898528.3125 398234 484979.9688 916627.8125 1194457.25 450437.625 411418.0313 456088.4063 881779 977447.1875 633094.9375 436177.4375 Linamarin 81084.03906 85927.14844 52261.3125 67346.24219 103893.3359 131660.4688 56078.23828 66881.01563 46863.9375 83418.57813 125952.1641 85538.25781 51603.3125 2-Hydroxy-3-(phosphonatooxy)propanoate 209334.4063 155693.0313 98084.86719 117907.1172 228832.5938 175698.3125 135142.1563 138732.3594 156253.8906 177771.3125 253209.875 161158.2969 124392.4766 2,4-pentadienoic acid 161320.2656 132753.2813 115206.6484 150572.625 120752.2344 157682.8281 118157.9531 137389.8594 189236.4531 126110.2813 168525.3906 206499.0781 121111.8672 benzalkonium 229239.4531 232248.7969 120575.6641 140795.0625 204236.4688 239949.7813 127010.625 115152.5781 106362.3438 205357.4844 281945.7813 69352.41406 125424.2109 Acetylcholine 7627163 8193886 5538252.5 8121470.5 8489691 10222169 7013026 6319172 6766152 8006356.5 9698755 9600786 6181953.5 Thr/Ala/Ala 35069.25391 40960.71094 75191.95313 113374.9375 53492.63281 65029.17578 78815.13281 93974.42188 32071.96094 40936.21484 43899.04297 99011.47656 95696.25 Methionine sulfoxide 569230.625 630478.5625 1024172.375 1353649.125 826580 799064.625 1246377 1230428.75 680631.3125 562659.375 749884.3125 1728630 1108296.25 Propionylcarnitine 6764152 6938836 1697142 2085958.25 8263258 8656060 2187853.75 1746977.375 2390553.75 7195135 8281572 2952901.5 1833203.75 Lotaustralin 3417069.75 3228433.75 2678439 3104434.25 3769244.5 4384410.5 2863603.25 3056447 2377059.25 3286418.25 4128848.25 3969500.25 2961164 Biotin amide 292931.6875 316997.9688 548500.375 666338.875 273673.4688 402374.2813 583281.125 584852.5 405680.1875 279479.9063 301352.4688 812092.4375 572358.875 Pentadecanoylcarnitine 422573.9063 417697.625 188765.6875 213014.2188 432699.375 552298.9375 163820.5156 276127.0938 154688.6094 402505.7188 447634.1875 347701.6563 187857.1563 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 79892.91406 77680.4375 130066.5469 147813.9219 79930.64844 100928.4453 143130.0156 130139.6484 133287.7656 69700.14844 75799.8125 237047.3438 133092.0938 Methacholine 4076056 4125414 4080094.5 6023576 4599157.5 5468619.5 5486389 4993176.5 2612752.75 3797180.25 4537329 7248236 4787005.5 Creatine 312151552 285351552 347796800 384244256 302675232 334665696 371188736 347546080 272255328 285078400 321378048 465524288 362282880 3-acetamido-3,6-dideoxy-D-galactose 49290788 46604160 26322938 34304324 56798740 57279236 31387706 31294278 15540524 44165592 56320124 42358172 26905596 (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate 372682.4375 373730.3125 744707.0625 1055082.25 350883.3438 484043.9688 705648.25 805440.75 540252.0625 396623.125 377367.5313 1005709.25 770578.625 PE(18:3/P-18:1) 978121.625 885901.875 1043449.75 1019524.188 1053825 713837.6875 1019199.563 1201572.125 937184.875 831201.125 840596.4375 1650750.375 1042967.25 Alanine 3930238 3438987.75 4073950.75 4589985 3784611.75 3854211.25 4326670.5 4286228 3235331.75 3599824.75 4038338.25 5510877 4307627 Stearoylcarnitine 9265543 7126862 2936384.25 3863593 9003071 8098494 3635867.25 3684435.25 2416487.75 7173648.5 7668445.5 5583362.5 3677291.25 Cholesteryl acetate 589689.6875 966466.625 695306.875 890264.125 705618.125 972652.4375 643595.75 889398.375 861329.5625 802132.6875 920981.9375 1163461.5 773931.5625 Myxochelin A 182063 173810.9063 135822.1875 236818.5 184431.1563 186183.8438 178994.8281 194231.6406 89754 171472.4531 180237.6563 243796.7813 154392.5313 O-Succinyl-L-homoserine 100981.1328 75265.96875 135529.7656 152375 109672.9141 55030.38281 144932.5625 129235.0547 93801.67188 127016.5313 101874.0625 132765.7969 120251.625 mycaminose 37671.76953 42762.44922 204470.7344 249716.9688 53375.78516 59251.83984 222022.9531 215688.8281 125207.2188 51048.90625 53461.16406 277007.5625 230664.4375 LysoPC(20:0/0:0) 487727.375 850795 617756.5625 554992.125 471411.875 802579.5 554501 589686.75 336518.3438 525455.3125 796861.125 708887.625 465475.7813 SM(d18:0/22:1) 1719754.875 1348881.875 1800690 1656788.875 1514996.75 918955.4375 1559211.125 1826145.25 1347206.25 1619631.375 835326 2222745.25 1846332.875 N-stearoyl serine 471390.25 464189.5 272456 331106.7813 456910.4688 612914.25 316264.625 300886.1875 189816.3594 457042.5625 557715.3125 403762.7188 300891.9063 Otonecine 720088.625 769563.625 238800.9688 268945.5938 705445.4375 828709.4375 247196 310858.0938 164243.7031 702523.875 754190.375 410626.4063 218467.2656 trans-Hexadec-2-enoyl carnitine 446298.6875 569890.375 216345.625 279940.5 507677.8438 614402.5 254701.3125 270616.5 223738.1406 531395.4375 536047 415609.7188 247963.4375 penem CGP31608 75020.53906 85822.17969 121294.3047 165035.6094 68069.39844 80660.73438 116384.6953 131449.1406 84014.32813 88496.00781 67795.75781 162688.4844 126769.6484 Met/Ala/Gly 684914.8125 573921.9375 1256370 1451255 648983.125 672188.125 1137038.25 1176870.5 690844.875 704704.75 587386.4375 1409424.75 1345332.125 3-Dehydrosphinganine 263046.0625 195915 183526.2656 217534.4063 255428 180802.2031 183958.8438 162466.125 165494.3125 219152.7031 248217.1719 252915.1875 172586.4063 Methocarbamol 2158854 2291777 2396127.5 2850909 482349.9688 714112.1875 2535366.75 2535055.75 2260740.25 2170638 449618.6875 3033440 2382974 Palmitoylcarnitine 9736083 9267742 3882767.25 4871997 10261577 10536393 4180728 4431252 2944773.75 9179336 10270000 6941086.5 4267937.5 Hydroxyhexanoycarnitine 140951.0313 147888.1406 57351.42969 87437.0625 166038.0781 173871.8438 75598.39063 72066.28125 78798.85156 152085.2344 191011.3438 126677.2344 67786.4375 (4-Hydroxybenzoyl)choline 575830.9375 688659.875 619680.5625 738921.8125 662481.4375 710273.3125 746510.125 774245.3125 229113.9844 642931.5625 634257.1875 1025745.75 698960.0625 Oleoylcarnitine 8398870 8867121 3547269.75 4737410 8148489 10860307 3889931.25 4323518 2548145.25 8165780 9699350 7024947.5 3982115.75 Creatinine 211063.5625 226865.4688 207818.3906 227923.7969 198916.2031 215215.8594 226961.1094 233757.6563 213815.9219 183642.5 201700.4063 445128.0938 228309.1563 3-Butynoate 358807.5 311767.2188 192873.9844 235527.1875 337658.75 336170.6563 184421.4844 205871.3594 122545.3984 345422.5625 319201.1875 295961.875 195602 Adenosine monophosphate 3329580.75 3783288 4690231.5 7052330 3947199.75 4431072.5 5529616.5 7353732 3200330.5 3482365 3689890 12451092 4305638 Gamma-linolenyl carnitine 366676.5625 434986.75 165011.1719 201800.7813 386891.9688 481294.3438 196016.7031 179895.75 69198.17188 418219 442124.7813 226788.4219 198462.2031 Valerylcarnitine 1178849.625 1169258.5 675784.875 881571.625 956229.8125 1284208.75 820876.125 1033332.875 575406.9375 1302436.25 1393554.5 1028455.438 880676.25 phenyl sulfoxide 380893.9688 616522.3125 779095.625 958810.75 372343.2188 669633.4375 882400.5625 829497 860446.875 506990.2813 581347 1724806.75 776831.9375 Pyridoxal 426331.9375 362298.0938 289460.75 451105.9375 419511.4688 577488.375 378360.0313 448136.625 545273.5 450125.2813 591377.0625 932603 417426.1875 casuarine 407951.5 448198.4063 662046.625 902198.375 473835.2813 549186.0625 757899.375 868811.875 592788.125 448737.7813 479002.25 1602441.875 752943.9375 Ile/Cys/Gly 241129.6719 180378.4375 388502.1875 520718 237215.2188 547324.9375 393433.0625 472226.25 204271.9375 393065.8125 254921.4375 786115.9375 474491.7188 Linoelaidyl carnitine 1612239.875 2139547.75 790422.375 965566.3125 1613226.25 2356759 784423 853482.4375 442224.75 1914767 2125644.5 1370400.5 834746.3125 N-(2,5-Dihydroxyphenyl)pyridinium(1+) 1114908.625 956320.125 762629.3125 999537.625 999121.375 1082002.5 872808.5625 915659.1875 125146.8828 999603.0625 991780.375 1259364.25 874507.25 3-Carboxy-4-methoxy-N-methyl-2-pyridone 806220.5 339403.2188 524483.3125 805851.625 571775.875 959785.4375 403696.7188 614005.3125 449816.75 778087.125 1055369.125 844305.375 452539.1563 Lenticin 14771502 13830477 9860530 14465329 14714594 16051524 13125642 12391335 1393623.375 14656501 14346104 19710600 12154662 N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 912385 846245.5625 760435.5 813005.25 864438.6875 581918.375 355983.9375 723786.625 412240.1563 873607.5 716541 879237.625 677366.4375 Glucose 6-phosphate 71238.00781 70277.22656 67182.63281 59570.57422 80581.32031 103136.7422 59049.75781 58412.65234 88449.8125 81832.65625 91520.60156 176213.7031 68766.32813 N-Stearoyl tyrosine 418695.2813 489214.7813 173198.7969 223924.4375 524636.375 621953.625 180856.3906 189373.0313 86485.98438 558844.9375 608857.75 395499.7188 161483.2031 Indole 111973.3594 111054.1719 85641.15625 115080.9375 95771.86719 125975.3594 101704.2578 95089.11719 0 107228.3281 124595.2969 145967.0625 93686.34375 6-amino-6-deoxyfutalosine 14386.94922 22126.7207 51719.05859 52618.92578 17726.44922 42883.13281 48925.53906 56549.27734 43955.30469 33255.0625 42675.71484 105063.5938 56600.83203 Glu/Met/Ser 132271.8125 150897.5781 225744.5313 269142 109265.2344 137969.4219 252586.8438 250812.3281 209892.1094 128277.3125 155495.6875 552516.5 324742.0938 2,6-dideoxy-2-acetamidino--L-galactose 313718.0625 340239.6563 406530.75 499475.4375 322982.8438 428667.0625 535316.875 486887.5 323652.4375 303877.5 433707.0625 1448099.875 473009.6563 Xylose 86230.67188 117447.8359 132690.0313 138440.6563 103442.9922 129089.8203 159495.0781 122808.6641 178501.4375 115865.3516 130988.2578 522818.5 111791.2344 (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22074.77344 27723.99023 55661.60547 62484.01563 20181.83398 33649.80078 64747.17578 56679.78906 28290.34375 17611.50586 29707.44336 175838.1094 50035.70313 3-amino-2,3-dideoxy-scyllo-inosose 644218.625 629138.6875 297901.8125 573836 869513.875 738372.375 620749.4375 520646.125 1069023.5 563982.25 778631.0625 3324610.25 545443.625 6-Acetamido-3-aminohexanoate 160310.375 149606.7344 138250.2656 135700.9844 155863.7813 190961.1563 157277.3281 137755.0625 126541.0703 147125.3906 201684.3125 614519.6875 138946.75 Sulfacetamide 0 19061.32813 65596.21875 77769.07031 13471.98047 47810.62109 84217.67969 72125.60938 176994.3906 15330.48926 27079.125 515473.3125 83714.5625 N5-acetyl-N5-hydroxy-L-ornithine 189301.9219 189083.1563 340421.2188 380934.9375 165191.7969 206559.9844 449119.7188 375254.9063 210549.8594 179067.3125 253071.0625 1768812.875 378012.1563 Hydrogen phosphate 21310.66602 25650.65234 37627.61719 42652.16016 20805.22656 37545.32422 43325 40851.875 19478.6875 41327.89063 46194.34766 271253.7813 36843.28906 thiomethyl glutamate 54533.94141 41303.40234 25676.97461 23878.41406 46242.73438 62676.79297 32222.71289 23903.69922 33779.87891 44661.83984 47410.46875 377477.2813 32327.76953 Dihydroxyacetone phosphate 51452.17578 40690.01953 61566.70703 59679.51563 38245.40234 43867.71875 66727.52344 59847.12109 35688.20313 51598.96484 37429.15625 474957.25 70718.28906 Arabitol 64281.25391 97792.17188 120329.4375 157660.1719 81759.6875 85921.96875 144467.0313 126602.5469 111407.5703 69901.96875 118083.3594 1383494.125 116510.0469 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY Histidine trimethylbetaine 13.44117922 197.1163994 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N Ala/Lys/Lys/Asp 13.44347452 460.2639471 0 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N Guanine 12.02883443 151.0493373 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N 3-nitro-2-pentanol 7.83170145 133.0737197 0 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N Isonicotineamide 6.230442193 122.0479203 C02421 0 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N Type IV cyanolipid 16:0 ester 4.042775256 335.2824136 0 0 LMFA07030002 WNEKHZUGTPQVRV-UHFFFAOYSA-N Ala/Leu/Asn/Pro 9.023715888 413.2270597 0 0 0 JUBJQIHBFFWWTL-CYDGBPFRSA-N N3-hydroxyethylcytosine 15.20760041 155.0694477 Ala/Glu/Glu/His 15.69986902 484.1919624 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N Prekinamycin 15.94534767 318.0646782 C12393 0 0 BAGDROTUZKHPHK-UHFFFAOYSA-N Alanyl-Proline 13.57416758 186.1004081 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N 6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 10.8530653 226.1065043 C15522_C06486 HMDB12482_HMDB0012482 0 XHZMOKNFPZDZBZ-CNGBTNQNSA-N Pipecolic acid 12.0199369 129.0789172 Asn/Leu/Pro/Pro 10.24768074 439.2429607 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N Histidinyl-Leucine 7.813922816 268.153419 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N Homocarnosine 13.68481029 240.1220732 C00884 HMDB0000745_HMDB00745 0 CCLQKVKJOGVQLU-QMMMGPOBSA-N Arg-OEt 21.26323027 202.1429514 PE(19:1/0:0) 4.457992629 493.3169748 0 0 LMGP02050019 QXOXODCLNBXHKD-ZXEGGCGDSA-N Resveratrol 4'-(6-galloylglucoside) 10.47042624 542.1433792 0 HMDB0034687 0 HQQSMUBDNVIUPF-UPHRSURJSA-N Temurin 9.491362821 224.0908553 0 HMDB0004328_HMDB04328 0 QGDOQULISIQFHQ-UHFFFAOYSA-N 3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid 9.879919199 294.0586211 0 HMDB0130026 0 NDPWWRLMAKENDI-UHFFFAOYSA-N Lysyl-Valine 13.36077382 245.1735474 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 6-Methyltetrahydropterin 9.873383331 181.0963348 Asp/Val/Pro/Ser 9.698008801 416.1905041 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N PA(43:4) 3.630505565 794.5833957 0 0 LMGP10010700 AUBBTFZUOFBNBB-SYFCMTJLSA-N SM(d18:1/16:0) 7.495061254 702.5665513 Plaunol D 9.936934312 374.1369016 C09168 0 0 PNFZVLPHKKVBRI-NZMLQMEOSA-N 5'-Methylthioadenosine 7.63792596 297.0892197 C00170 HMDB0001173_HMDB01173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N Cyclic ADP-ribose 13.56911714 541.0613176 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N Ne,Ne dimethyllysine 21.12770583 174.1368025 C05545 _C05545 HMDB13287_HMDB0013287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N DG(20:1/16:1/0:0) 3.73229243 637.56354 Ala/Val/Gly/Pro 9.416591342 342.1902844 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N Adenosine triphosphate 17.79903923 506.9950948 C00002 HMDB00538_HMDB0000538 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N gamma-Aminobutyric acid 14.92507549 103.0633233 C00334 HMDB0000112_HMDB00112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N tyrosinal 9.591194123 187.0608795 0 0 0 DXGAIOIQACHYRK-QMMMGPOBSA-O Jasminine 10.22668332 220.085043 C09985 0 0 KSMITTDZTTZFML-LURJTMIESA-N Asp/Asp/Pro/Ser/Trp 10.52941675 618.2276854 0 0 0 AMSLBRPARWCDKV-JBDAPHQKSA-N 6,7-Dimethyl-8-(1-D-ribityl)lumazine 13.05698242 326.1223906 C04332 HMDB0003826_HMDB03826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N LysoPE(0:0/20:4) 4.366794107 501.2848469 0 HMDB0011488_HMDB11487 LMGP02050052 BAKUYTLDCVITBO-YSKCIPFOSA-N 2'-deamino-2'-hydroxy-6'-dehydroparomamine 14.58324803 322.1372213 0 0 0 NINNJPOSRPHVPI-JCLMPDJQSA-P Aspartyl-L-proline 15.47423291 230.0901825 0 HMDB0002335_HMDB02335_HMDB0028761 0 UKGGPJNBONZZCM-WDSKDSINSA-N 7-Dehydrocholesterol 4.818280867 384.3390135 C01164 HMDB00032_HMDB0006505_HMDB0000032_HMDB06505 LMST01010247_LMST01010364_LMST01010069 UCTLRSWJYQTBFZ-DDPQNLDTSA-N Glutathione 18.51621258 307.0837546 C02471_C00051 HMDB0062697_HMDB00125_HMDB0000125 0 RWSXRVCMGQZWBV-WDSKDSINSA-N Phosphorylcholine 14.45063122 183.0660417 C00588 HMDB0001565_HMDB01565 0 YHHSONZFOIEMCP-UHFFFAOYSA-O Febrifugine 8.623597669 301.1424228 C10677 0 0 FWVHWDSCPKXMDB-LSDHHAIUSA-N Pyridoxine 7.863492344 169.073787 C00314 HMDB00239_HMDB0000239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N Cys/Asp/Phe/His/Pro 10.52552173 617.2273956 0 0 0 RGFDHAZPNCYYTD-SXYSDOLCSA-N Diphthamide 21.26065195 297.1798011 0 HMDB0060473 0 FOOBQHKMWYGHCE-VHSXEESVSA-O Ectoine 12.44039112 142.0741211 C06231 0 0 WQXNXVUDBPYKBA-UHFFFAOYSA-N Ile/Cys/Phe 7.873394626 381.1716632 0 0 0 SYVMEYAPXRRXAN-MXAVVETBSA-N N6,N6,N6-Trimethyl-L-lysine 21.33020594 188.1524735 Viridiflorin 15.9806053 398.1370112 0 0 LMPK12050292 LOFJXYSYEDFQAI-UHFFFAOYSA-N LysoPC(P-16:0) 4.409803937 479.3375297 C04230 HMDB0010407_HMDB10407 LMGP01070004_LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 13.66437803 308.1218551 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N 5-Nitro-2-(3-phenylpropylamino)benzoic acid 4.504372092 300.11067 C13705 0 0 WBSMIPAMAXNXFS-UHFFFAOYSA-N Tryptophan 11.28593083 204.0899005 C00806_C00078_C00525 HMDB00929_HMDB0013609_HMDB0000929_HMDB13609_HMDB0030396 0 QIVBCDIJIAJPQS-VIFPVBQESA-N LysoPC(P-18:0) 4.397640243 507.3688384 C04230 HMDB0013122 LMGP01070009_LMGP01070008 WBOMIOWRFSPZMC-AYICAFKVSA-N N-Acetyl-L-glutamate 5-semialdehyde 9.621359568 173.068786 C01250 HMDB0006488_HMDB06488 0 BCPSFKBPHHBDAI-LURJTMIESA-N Ile/Ile/Pro 12.322976 341.2312886 0 0 0 UWLHDGMRWXHFFY-PEDHHIEDSA-N Asparaginyl-Proline 13.70000389 229.1060388 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N indole-3-acetonitrile oxide 5.339627015 172.0637964 0 0 0 WOXXCJPORJLDNR-UHFFFAOYSA-N 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 16.91113119 218.0192346 0 0 0 ZDUUJTSRZWILGW-UHFFFAOYSA-N Pyrophosphate 14.33328138 194.9700848 C00013 HMDB0000250_HMDB00250 0 XPPKVPWEQAFLFU-UHFFFAOYSA-N LysoPE(18:1) 4.448488781 465.3217707 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N Oxidized glutathione 17.41517607 612.1510404 Hydroxyprolyl-Valine 12.0638376 230.1266098 0 HMDB0028876 0 OBSIPTVJSOCDLZ-UHFFFAOYSA-N 2-Oleoylglycerophosphocholine 4.385819618 521.3481156 0 HMDB0062651_HMDB0061701 LMGP01050082_LMGP01050080 SULIDBRAXVDKBU-SEYXRHQNSA-O Tiglylcarnitine 7.765961284 243.1470085 0 HMDB02366_HMDB0002366 LMFA07070108 WURBQCVBQNMUQT-OLKPEBQYSA-N MES 7.883685781 195.056451 0 0 0 SXGZJKUKBWWHRA-UHFFFAOYSA-N Dihydrothymine 14.35616527 128.0584625 C00906 HMDB00079_HMDB0000079 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N PC(DiMe(9,3)/DiMe(9,3)) 3.648339223 809.5190045 Dopa 7.642399463 197.0688692 C00355 HMDB0000609_HMDB00609_HMDB0000181 0 WTDRDQBEARUVNC-LURJTMIESA-N 2-Palmitoylglycerophosphocholine 4.4448108 495.3324915 0 HMDB0061702_HMDB0240262 LMGP01050074 NEGQHKSYEYVFTD-UHFFFAOYSA-O xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.50052053 98.08445328 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N PE(15:0/20:0) 3.919212497 733.5610928 C00350 HMDB0008899_HMDB08899 LMGP02010463 NJGIRBISCGPRPF-KXQOOQHDSA-N N,N,N-Trimethylethenaminium 14.17313728 85.08909378 0 HMDB0059961 0 PPJWCUOWPVSSSW-UHFFFAOYSA-N N-acetyl -D- glucosaminitol 11.66326569 223.105485 0 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N Lysyl-Proline 15.12911585 243.1580732 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N Arginine 24.09378013 174.1116109 C00792_C00062 HMDB0000517_HMDB03416_HMDB00517_HMDB0062762_HMDB0003416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N Glucose oxime 12.28823097 195.0742144 C02264 0 0 FQDOAQMGAIINEJ-LJVFLWCUSA-N 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 12.13674895 215.11574 0 0 0 MAAWASALXHTIIA-UHFFFAOYSA-O 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 4.657591422 199.0845306 0 HMDB0035177 0 OISIGIMXBVOALX-UHFFFAOYSA-N PC(14:1) 4.490794627 451.3061 0 0 LMGP01070001_LMGP01070002 AAFONNYQRYRPOU-WTYVIMSDSA-N N-Acetylleucine 11.2282067 173.1050571 C02710 HMDB0011756_HMDB11756 0 WXNXCEHXYPACJF-ZETCQYMHSA-N Glutamylproline 15.11152595 244.1058029 0 HMDB0028827 0 YBTCBQBIJKGSJP-BQBZGAKWSA-N Glutamic acid 14.54751773 147.0530339 C00217_C00025_C00302 HMDB0000148_HMDB00148_HMDB03339_HMDB0060475_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N 3-Amino-2-oxopropyl phosphate 14.11133568 169.0141615 Ala/Ala/Ala/Ser 17.54575979 318.1534422 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N Glycerophosphocholine 13.81598553 257.1023263 4-Aminobutyraldehyde 10.57961523 87.06840152 C02903_C00555 HMDB01080_HMDB0001080 0 DZQLQEYLEYWJIB-UHFFFAOYSA-N 1-Nitrohexane 10.70296488 131.0945593 0 HMDB0013812 0 RPBWECFHDHMPJN-UHFFFAOYSA-N Aminohydroquinone 11.96829663 125.0476988 C14604 0 0 SBXKRBZKPQBLOD-UHFFFAOYSA-N 5'-amino-5'-deoxyuridine 13.49305854 243.0852305 0 0 0 DJYTWLADTBMTBF-UHFFFAOYSA-N Ile/Lys/Pro 20.62478428 356.2419936 0 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N Gentioflavine 4.386728952 193.0738462 C09962 0 0 GLNRAZLQBMAROT-UHFFFAOYSA-N C17 Sphinganine 4.818006939 287.2822682 0 0 LMSP01040003 KFQUQCFJDMSIJF-DLBZAZTESA-N 4-methylmorpholine N-oxide 11.95235115 117.0789424 0 0 0 IRPGPGLVZOAFCU-UHFFFAOYSA-N potassium dihydrogen phosphate 17.54056037 157.9146355 0 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M SM(d18:1/18:1) 4.114237729 728.5831841 C00550 HMDB12101_HMDB0012100 LMSP03010029 FZMKZVXNTLAHFD-RTEXEOPXSA-N Tyrosine 12.77171286 181.0738793 C06420_C00082_C01536 HMDB0000158_HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N SM(d42:3) 4.022253927 810.6610208 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N LysoPC(O-18:0) 4.404406873 509.3845319 C04317 HMDB11149_HMDB0062689_HMDB0011149 LMGP01060014 XKBJVQHMEXMFDZ-AREMUKBSSA-N Methionine 11.18114753 149.0509847 C00073_C00855_C01733 HMDB0033951_HMDB0000696_HMDB00696 0 FFEARJCKVFRZRR-BYPYZUCNSA-N Gluconolactone 13.71451916 178.0477556 C00198 HMDB00150_HMDB0000150 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N Pro/Thr/Thr/Ser 27.91892502 404.1911578 0 0 0 PTWJRTNIPCMZJJ-HAVMIZHYSA-N P-DPD 12.95071034 212.0086068 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 4.139904905 700.5507069 0 0 LMSP03020041 GHOYZKFJGQWFEZ-IGUKYYCESA-N Theanine 12.99329534 174.1003228 C01047 HMDB0034365 0 DATAGRPVKZEWHA-YFKPBYRVSA-N Mycinose 9.301581409 209.1261653 C11913 0 0 SXWBIRCAXZNEGK-UHFFFAOYSA-N N-acetyl-demethylphophinothricin 14.68018155 208.0613924 0 0 0 LCUXJCWDRPBSJS-UHFFFAOYSA-N 5a-Cholesta-8,24-dien-3-one 4.753310275 382.323334 0 HMDB01093_HMDB0001093 LMST01010153_LMST01010168 AUNLIRXIJAVBNM-YBXLEUBGSA-N aminooctadecane-diol 7.663980597 301.2981583 0 0 LMSP01080058 CILLLUONWCSDCK-BZSNNMDCSA-N Thr/Trp/Cys 14.81716243 408.1469184 0 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N Threonine 14.29416668 119.0581741 C05519_C12317_C00188_C00820 HMDB04041_HMDB0000167_HMDB0004041_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N 6-Thioinosinic acid 10.41497185 284.0581346 0 HMDB0060791 0 NKGPJODWTZCHGF-KQYNXXCUSA-N Adenine 9.112574967 135.054387 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N Ornithine 22.03272004 132.0898134 C01602_C00515_C00077 HMDB00214_HMDB0000214_HMDB03374_HMDB0003374 LMFA01100057 AHLPHDHHMVZTML-BYPYZUCNSA-N N-acetyl-L-2-aminoadipate(2-) 11.947217 203.0794246 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N aminocaproamide 19.57055668 130.1105664 0 0 0 ZLHYDRXTDZFRDZ-UHFFFAOYSA-N 3-Ethylmalate 12.80587497 162.052729 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N N-Acetyl-D-glucosamine 11.94181261 221.0898361 C00140 HMDB0000215_HMDB00215 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N Maleic acid homopolymer 13.35066242 144.0421704 C00922 HMDB0036232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N Isoleucylproline 9.383998478 228.1472425 0 HMDB0011174_HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N Proline 12.33443088 115.0632863 C00148_C00763 HMDB03411_HMDB0003411_HMDB00162_HMDB0000162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N PC methyl(16:0) 4.408474522 509.3481508 0 0 LMGP01020004 CKGYHPCQZHSHKS-XMMPIXPASA-N 1-octyl-2-octyl-sn-glycero-3-phosphocholine 4.470259289 481.3528584 0 0 LMGP01040084 PZEXYAMTFPIFJP-XMMPIXPASA-N 3-Hydroxyisovalerylcarnitine 9.787094265 261.1572522 0 HMDB0061189 LMFA07070041 IGLHHSKNBDXCEY-UHFFFAOYSA-O Isoleucyl-Alanine 12.04692766 202.1317303 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N Cysteinyl-Tyrosine 8.512769078 301.1096947 0 HMDB0028787 0 DSTWKJOBKSMVCV-UHFFFAOYSA-N CMP-N-trimethyl-2-aminoethylphosphonate 13.86025929 472.1124399 C05674 HMDB0060072 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O 4-Guanidinobutanoic acid 14.63454679 145.085182 C01035 HMDB03464_HMDB0003464 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N toxoflavin 8.035302435 193.059982 0 0 0 SLGRAIAQIAUZAQ-UHFFFAOYSA-N beta-aspartyl-L-leucine 12.14623281 246.121382 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N LysoPC(18:0) 4.365852954 523.363783 C04230 HMDB10384_HMDB0010384 LMGP01050026_LMGP01050028 IHNKQIMGVNPMTC-RUZDIDTESA-N 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 20.18682843 204.1472429 C01259 HMDB01422_HMDB0001422 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O Glutamine 14.8014756 146.0690035 LysoPC(15:0) 4.481139209 481.3165904 C04230 HMDB10381_HMDB0010381 LMGP01050016 RJZVWDTYEWCUAR-JOCHJYFZSA-N Muramic acid 14.33138724 251.1002252 C06470 HMDB03254 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N Imidazoleacetic acid 11.48953819 126.042797 C02835 HMDB0002024_HMDB02024 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N SM(d16:1/24:1) 4.077271562 784.6451145 0 HMDB0011694_HMDB11694 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-O glutaramate 14.05585355 131.0587263 0 0 0 GTFMAONWNTUZEW-UHFFFAOYSA-M 2-Oxoarginine 13.90426978 173.0800206 C03771 HMDB04225_HMDB0004225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N Adenosine 8.525233589 267.0965661 C00212_C07195 HMDB00050_HMDB0000050_HMDB0014340 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N Pantothenic acid 8.51369578 219.1105815 C00864 HMDB00210_HMDB0000210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N 3'-Methoxyfukiic acid 15.79212646 308.0510822 0 HMDB0029498 0 DDSGTDZCSPMYIM-UHFFFAOYSA-N PE(22:4/P-18:1) 3.789181369 777.5674751 C00350 HMDB09611_HMDB0009611 0 FISVEBQJGBZOPW-USOCFQKQSA-N Slaframine 9.151486585 240.1471723 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 8-Amino-7-oxononanoate 11.10849612 187.1209035 C01092 0 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N Dethiobiotin 8.71100646 214.1313849 C01909 HMDB0003581_HMDB03581 0 AUTOLBMXDDTRRT-JGVFFNPUSA-N Hippuric acid 8.367168142 179.0581488 C01586 HMDB0000714_HMDB11723_HMDB0062583 0 QIAFMBKCNZACKA-UHFFFAOYSA-N Neotussilagine 9.661479311 199.1209991 C10411 HMDB0031820 0 LADVYSUMGRTFSZ-UHFFFAOYSA-N Butyrylcarnitine 8.124203322 231.146843 C02862 HMDB02013_HMDB0002013 LMFA07070054_LMFA07070003 QWYFHHGCZUCMBN-SECBINFHSA-N 5-Amino-3-oxohexanoate 11.91781179 145.0738346 C03656 HMDB0012131_HMDB12131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N Asp/Cys/Cys/Ser 17.00404167 426.0872827 0 0 0 OWWSLTOQAYKQJE-XAMCCFCMSA-N Citrulline 15.60574886 175.0956302 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N N-Acetyllactosamine 13.1140201 383.1425012 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N Ala/Ile/Pro/Pro/Ser 17.36870578 241.6345995 0 0 0 WNSUNKJDYCDMJS-UYLCUJDWSA-N SM(d18:2/24:0) 4.653570078 834.6585046 0 0 LMSP03010081 DACOGJMBYLZYDH-GXJPFUDISA-N Thiamine 21.00447549 264.1042623 C00378 HMDB00235_HMDB0000235 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N 1-Pyrroline-2-carboxylic acid 8.223905071 113.0476159 C03564 HMDB06875_HMDB0006875 0 RHTAIKJZSXNELN-UHFFFAOYSA-N Longifolonine 4.401959812 314.1264219 C09569 0 0 XUPKMHYGWVWELF-UHFFFAOYSA-N Heptadecanoyl carnitine 4.38840171 413.3504887 0 HMDB0006210_HMDB06210 LMFA07070067 DWSFAVOTORHAAL-UHFFFAOYSA-N Phenylalanyl-Aspartate 12.32631665 280.1059694 0 HMDB0028991_HMDB00706 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N 3,5-Dichloro-4-hydroxyphenylpyruvate 12.32513575 264.9912282 C04323 0 0 NPVWMTXVBADMFC-UHFFFAOYSA-N But-2-enoic acid 13.74707603 86.0367418 C01771 HMDB0034439_HMDB10720_HMDB0010720 LMFA01030004_LMFA01030194_LMFA01030195_LMFA01030925 LDHQCZJRKDOVOX-NSCUHMNNSA-N 4a-Hydroxytetrahydrobiopterin 14.05141024 257.1120751 C15522 HMDB0002281_HMDB02281 0 KJKIEFUPAPPGBC-UHFFFAOYSA-N D-desosamine 11.97414727 175.1208427 0 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O Selenium Sulfide 14.2072525 111.8884303 0 HMDB0015106 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N PE(14:0/20:3) 3.646320961 713.4986135 C00350 HMDB0008836_HMDB08837 LMGP02010417 XWFNQNWYEQUBPP-AXXMIQHMSA-N SM(d18:1/18:0) 4.159875017 730.5984732 C00550 HMDB0001348_HMDB01348_HMDB0062559 LMSP03010001 LKQLRGMMMAHREN-YJFXYUILSA-O Hydroxybutyrylcarnitine 10.61686337 247.1420282 0 HMDB13127_HMDB0013127_HMDB0062735 LMFA07070071_LMFA07070037 UEFRDQSMQXDWTO-GKAPJAKFSA-N Linamarin 12.75429858 247.1053941 C01594 HMDB0033699 0 QLTCHMYAEJEXBT-ZEBDFXRSSA-N 2-Hydroxy-3-(phosphonatooxy)propanoate 15.56815648 185.9930316 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N 2,4-pentadienoic acid 13.72281186 98.03671289 0 0 LMFA01031018_LMFA01030099 SDVVLIIVFBKBMG-UHFFFAOYSA-N benzalkonium 7.781372534 303.2925396 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N Acetylcholine 12.66931232 145.1101802 C01996 HMDB0000895_HMDB00895 0 OIPILFWXSMYKGL-UHFFFAOYSA-N Thr/Ala/Ala 17.74371577 261.1323047 0 0 0 IGROJMCBGRFRGI-YTLHQDLWSA-N Methionine sulfoxide 13.13997408 165.046263 C02989 HMDB02005_HMDB0002005 0 QEFRNWWLZKMPFJ-UHFFFAOYSA-N Propionylcarnitine 9.066454652 217.1312524 C03017 HMDB0000824_HMDB0062514_HMDB00824 LMFA07070099_LMFA07070005_LMFA07070105 UFAHZIUFPNSHSL-UHFFFAOYSA-N Lotaustralin 12.49659196 261.1210004 C08334 0 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N Biotin amide 9.803846053 243.1039127 C01893 HMDB0001458_HMDB01458 0 XFLVBMBRLSCJAI-ZXFLCMHBSA-N Pentadecanoylcarnitine 4.431681471 385.3187472 0 HMDB0062517 0 MDDWQHVKSHTZTD-UHFFFAOYSA-N 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.07918734 191.0794333 C16850 0 LMFA01050473 IFMHGOADXGYWMO-UHFFFAOYSA-N Methacholine 12.6053961 159.125857 C07471 HMDB0015654 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N Creatine 14.22587906 131.0693077 C00300 HMDB00064_HMDB0000064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N 3-acetamido-3,6-dideoxy-D-galactose 10.22005962 203.1156706 0 0 0 BZQFGDMOQWFULP-NXRLNHOXSA-O (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate 13.94860783 222.0738274 C02655 HMDB0125202 0 ILLOJQCWUBEHBA-UHFFFAOYSA-N PE(18:3/P-18:1) 3.847503916 723.5191882 C00350 HMDB09150_HMDB0009182 0 LZKMZMYNPDCEHB-GPCLIJNSSA-N Alanine 14.27327707 89.04769512 C00133_C00041 HMDB00161_HMDB01310_HMDB0000161_HMDB0062251_HMDB0001310 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N Stearoylcarnitine 4.324602 427.3658805 0 HMDB00848_HMDB0000848 LMFA07070008_LMFA07070051 FNPHNLNTJNMAEE-HSZRJFAPSA-N Cholesteryl acetate 3.78158137 428.365227 C02530 HMDB0003822_HMDB03822 LMST01010245 XUGISPSHIFXEHZ-JUTJDYIZSA-N Myxochelin A 4.418080833 404.1582243 C12220 0 0 WNBVGSNESTZACV-UHFFFAOYSA-N O-Succinyl-L-homoserine 14.40078634 236.1007519 C05701_C01118 0 0 GNISQJGXJIDKDJ-YFKPBYRVSA-N mycaminose 11.89466282 191.1158913 0 0 0 IJUPCLYLISRDRA-ULAWRXDQSA-O LysoPC(20:0/0:0) 4.296417169 551.3952715 C04230 HMDB0010390_HMDB10390 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N SM(d18:0/22:1) 4.330887089 786.6603141 N-stearoyl serine 4.498453432 371.30317 0 0 LMFA08020102 CLHUCXCVFSEJRR-IBGZPJMESA-N Otonecine 10.49063634 185.1053414 C10356 0 0 GRAGROPQORVALZ-VKWJFSHESA-N trans-Hexadec-2-enoyl carnitine 4.414397565 397.3188413 0 HMDB06317_HMDB0006317 LMFA07070109 SOYNLLDADLOGAM-ISLYRVAYSA-N penem CGP31608 13.27499608 261.0782094 0 0 0 RXCNILVLOHRALM-UHFFFAOYSA-N Met/Ala/Gly 12.25311474 277.1092815 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N 3-Dehydrosphinganine 4.328301109 299.2822619 C02934 HMDB01480_HMDB0062571_HMDB0001480 LMSP01020002 KBUNOSOGGAARKZ-KRWDZBQOSA-N Methocarbamol 4.63184804 241.0948161 0 HMDB0014567 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N Palmitoylcarnitine 4.405732338 399.334494 C02990 HMDB00222_HMDB0000222 LMFA07070004_LMFA07070079_LMFA07070098 XOMRRQXKHMYMOC-OAQYLSRUSA-N Hydroxyhexanoycarnitine 8.365827621 275.1733262 0 HMDB0013131_HMDB13131 LMFA07070072 VYEONLJQPYRKAN-DTIOYNMSSA-N (4-Hydroxybenzoyl)choline 9.934461337 223.1206643 0 HMDB0029559 0 BAPAICNRGIBFJT-UHFFFAOYSA-O Oleoylcarnitine 4.33820346 425.3502382 0 HMDB05065 0 ASTZXVSQSSBFOS-QHCPKHFHSA-N Creatinine 9.369199117 113.0588761 C00791 HMDB00562_HMDB0000562 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N 3-Butynoate 10.32030745 84.0211005 C06144 0 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N Adenosine monophosphate 13.4451621 347.0628525 C00020_D06299 HMDB00045_HMDB0000045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N Gamma-linolenyl carnitine 4.389472528 421.3186713 0 HMDB0006318 LMFA07070112 YCINYVPLUUGAJO-BAHSRKMSSA-N Valerylcarnitine 7.63737221 245.1625665 0 HMDB0013128_HMDB13128 LMFA07070111 VSNFQQXVMPSASB-SNVBAGLBSA-O phenyl sulfoxide 13.19466661 202.0453672 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N Pyridoxal 7.943423971 167.0581773 C00250 HMDB01545_HMDB0001545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N casuarine 11.47091784 205.0946178 0 0 0 AXTGOJVKRHFYBT-XAZAIFFQSA-O Ile/Cys/Gly 10.43199091 291.1255021 0 0 0 PFTFEWHJSAXGED-ZKWXMUAHSA-N Linoelaidyl carnitine 4.360397578 423.3346763 0 HMDB0006461_HMDB0006469_HMDB06469_HMDB06461 LMFA07070078_LMFA07070009_LMFA07070092 MJLXQSQYKZWZCB-OKLKQMLOSA-N N-(2,5-Dihydroxyphenyl)pyridinium(1+) 8.258181852 187.063187 0 HMDB0040768 0 BYQQTWROSPBRIU-UHFFFAOYSA-O 3-Carboxy-4-methoxy-N-methyl-2-pyridone 7.659207827 205.0350549 C04447 0 0 RYHGOZKWYMCMKG-UHFFFAOYSA-N Lenticin 8.260418118 246.1365548 C09213 HMDB0061115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 4.247504919 688.5513108 0 0 LMSP03020008 INTONJGGXIKSRI-YPDYIYJKSA-N Glucose 6-phosphate 16.32498725 260.0296979 C00092 HMDB0001401_HMDB01401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N N-Stearoyl tyrosine 4.327209278 447.3343638 0 HMDB0062343 LMFA08020100 YKWCFTGLODSOSB-VWLOTQADSA-N Indole 8.255366162 117.0577327 C00463 HMDB0000738_HMDB00738 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N 6-amino-6-deoxyfutalosine 13.2486142 413.1331776 0 0 0 JSTYUEOJPRFLHR-SCFUHWHPSA-M Glu/Met/Ser 13.10337605 365.1258843 0 0 0 HQOGXFLBAKJUMH-CIUDSAMLSA-N 2,6-dideoxy-2-acetamidino--L-galactose 11.44912699 204.1107762 0 0 0 XBSVYAGRRNCOLB-TZZNRFIBSA-O Xylose 11.1767122 172.0349241 C00181 HMDB00098_HMDB0000098 0 SRBFZHDQGSBBOR-IOVATXLUSA-N (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.23209357 272.0297802 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N 3-amino-2,3-dideoxy-scyllo-inosose 10.79488238 161.0687034 0 0 0 FSUGCKMUTGKWIE-YGIVHSIPSA-O 6-Acetamido-3-aminohexanoate 13.17384362 188.1159866 C03846 0 0 MBZWIPOSTWTKSV-UHFFFAOYSA-N Sulfacetamide 9.08402824 214.0410759 0 HMDB0014772 0 SKIVFJLNDNKQPD-UHFFFAOYSA-N N5-acetyl-N5-hydroxy-L-ornithine 11.67195638 190.0952977 0 0 0 LUZHSHCYVQASCO-UHFFFAOYSA-N Hydrogen phosphate 15.45926046 97.97689535 C00009 HMDB0000973_HMDB0002105_HMDB0001429_HMDB0002142_HMDB02142_HMDB02105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N thiomethyl glutamate 11.17053525 193.0408409 0 0 0 LBNSWLUTRJJRJP-UHFFFAOYSA-N Dihydroxyacetone phosphate 15.43957648 169.9980326 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N Arabitol 12.69511476 152.0683644 C00379_C00474_C01904 HMDB00568_HMDB00508_HMDB02917 0 HEBKCHPVOIAQTA-UHFFFAOYSA-N METABOLITES_END #END