#METABOLOMICS WORKBENCH Ghizal_20220316_213600 DATATRACK_ID:3129 STUDY_ID:ST002107 ANALYSIS_ID:AN003446 PROJECT_ID:PR001335
VERSION 1
CREATED_ON March 18, 2022, 8:01 am
#PROJECT
PR:PROJECT_TITLE Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
PR:PROJECT_TITLE as a drug target in the hemoglobin digestion pathway
PR:PROJECT_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
PR:PROJECT_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
PR:PROJECT_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
PR:PROJECT_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
PR:PROJECT_SUMMARY red blood cells where they digest the hosts main protein constituent,
PR:PROJECT_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
PR:PROJECT_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
PR:PROJECT_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
PR:PROJECT_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
PR:PROJECT_SUMMARY survival as it provides parasites with free amino acids for growth, many of
PR:PROJECT_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
PR:PROJECT_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
PR:PROJECT_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
PR:PROJECT_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
PR:PROJECT_SUMMARY potential novel drug target.
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 Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
ST:STUDY_TITLE as a drug target in the hemoglobin digestion pathway (Part 2)
ST:STUDY_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
ST:STUDY_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
ST:STUDY_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
ST:STUDY_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
ST:STUDY_SUMMARY red blood cells where they digest the hosts main protein constituent,
ST:STUDY_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
ST:STUDY_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
ST:STUDY_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
ST:STUDY_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
ST:STUDY_SUMMARY survival as it provides parasites with free amino acids for growth, many of
ST:STUDY_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
ST:STUDY_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
ST:STUDY_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
ST:STUDY_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
ST:STUDY_SUMMARY potential novel drug target.
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 - 3D7_glu_neg_1 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_1
SUBJECT_SAMPLE_FACTORS - 3D7_glu_neg_2 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_2
SUBJECT_SAMPLE_FACTORS - 3D7_glu_neg_3 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_3
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_1 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_1
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_2 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_2
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_3 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_3
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_1 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_1
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_2 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_2
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_3 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_3
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_1 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_1
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_2 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_2
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_3 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_3
#COLLECTION
CO:COLLECTION_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
CO:COLLECTION_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization and
CO:COLLECTION_SUMMARY parasite cultures were only treated with GlcN. Parasites were harvested at
CO:COLLECTION_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
CO:COLLECTION_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
CO:COLLECTION_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
CO:COLLECTION_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
CO:COLLECTION_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
CO:COLLECTION_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
CO:COLLECTION_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
CO:COLLECTION_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
CO:COLLECTION_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
CO:COLLECTION_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
CO:COLLECTION_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
CO:COLLECTION_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
CO:COLLECTION_SUMMARY control (QC) sample.
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
TR:TREATMENT_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization and
TR:TREATMENT_SUMMARY parasite cultures were only treated with GlcN. Parasites were harvested at
TR:TREATMENT_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
TR:TREATMENT_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
TR:TREATMENT_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
TR:TREATMENT_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
TR:TREATMENT_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
TR:TREATMENT_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
TR:TREATMENT_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
TR:TREATMENT_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
TR:TREATMENT_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
TR:TREATMENT_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
TR:TREATMENT_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
TR:TREATMENT_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
TR:TREATMENT_SUMMARY control (QC) sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
SP:SAMPLEPREP_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization and
SP:SAMPLEPREP_SUMMARY parasite cultures were only treated with GlcN. Parasites were harvested at
SP:SAMPLEPREP_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
SP:SAMPLEPREP_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
SP:SAMPLEPREP_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
SP:SAMPLEPREP_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
SP:SAMPLEPREP_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
SP:SAMPLEPREP_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
SP:SAMPLEPREP_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
SP:SAMPLEPREP_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
SP:SAMPLEPREP_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
SP:SAMPLEPREP_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
SP:SAMPLEPREP_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
SP:SAMPLEPREP_SUMMARY control (QC) sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME ZIC-pHILIC column equipped with a guard (5 μm, 4.6 × 150 mm,
CH:COLUMN_NAME SeQuant®, Merck)
#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 Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS relative intensity
MS_METABOLITE_DATA_START
Samples 3D7_glu_neg_1 3D7_glu_neg_2 3D7_glu_neg_3 3D7_glu_pos_1 3D7_glu_pos_2 3D7_glu_pos_3 M17_glu_neg_1 M17_glu_neg_2 M17_glu_neg_3 M17_glu_pos_1 M17_glu_pos_2 M17_glu_pos_3
Factors cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine
(1,3-diphenylpropoxy)sulfonic acid 248114 332657.8438 293147.0313 395852.9688 353179.7813 403915 321928.0313 258876.9219 278734.7188 295722.75 298051.8125 272356.8125
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 375859.6563 809918.25 940705.1875 778226.25 1337542 466314.4063 821648.25 1023290.375 751226.0625 482328.9375 517663.4688 527959.8125
(8-hydroxydecyl)-(hydroxymethyl)-piperidin-ol 2054614.125 2158988.25 2622168.5 3412155 1940307.75 2123747.75 1908209.25 2945147.5 3128483.5 2723476.75 2313181.75 2348780
(R) 2,3-Dihydroxy-3-methylvalerate 540832.625 961714.625 0 577174.4375 723733.5625 238000.3906 623583.625 0 1286344.25 670040.875 677555 1528322.875
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1846366.625 2625883.75 2773562 2409061.5 2954566 945388.25 2404877.25 2566509.25 2343619.25 2286720.75 2839937 2665977.5
1,2-dihydroxyethylphosphonate 604600.125 724188.625 711492.5625 458853.9688 603107.25 789906.375 863855.9375 925475.0625 1071682.5 704549.0625 840638.5625 741323.375
15(R)-hydroperoxy-EPE 74900000 286000000 228000000 244000000 414000000 288000000 149000000 224000000 166000000 309000000 450000000 350000000
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate 143000000 126000000 133000000 142000000 85800000 138000000 139000000 124000000 152000000 141000000 155000000 123000000
1-Deoxy-D-glucitol 740222.4375 653153.375 1473262.625 1119910.5 634952 927176.1875 857548.3125 655050.1875 1083240.875 1066770 1274850.625 1107043
1-Methylhistidine 122972.4297 294273.5625 309360.8125 244941.6563 257218.1094 127402.1172 209297.6719 242319.2188 177600.4688 158194.4375 179347.4688 178328.6719
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 517802.25 275610.5 217232.3438 566671.5625 323771.5313 193152.3438 619921.875 237870.0469 905154.875 569597.75 348384.375 291659.9063
2,3-diacetamido-2,3-dideoxy--D-mannuronate 677618.5 1073024.125 1226394.875 633189.875 1517236.875 0 1092384.125 1677546.5 1053047.625 6627616 7886613 7755630.5
2,4-pentadienoic acid 339163.3438 453436.4688 62506.42188 329198.2813 410806.9375 253853.7813 359725.9063 0 570606.8125 304604.5938 365175.125 871772.25
2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]acetaldehyde 0 39920.38672 28442.64063 25126.41016 54284.80469 0 46000.19531 25394.90625 0 216966.6875 224051.4063 210840.2344
2-{[1-(R)-Carboxyethyl]amino}pentanoate 370827.6875 341804.8438 334777.2813 373056.1875 355293.9063 314111.7188 403742.1563 370910.3438 351288.75 440526.2813 356009.8438 331267.6875
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 149393.1406 239378.1719 263684.375 182630.7813 212848.3125 0 233144.7188 243963.875 192221.1875 161288.3281 212811.9688 158454.7813
20-hydroxy-fusarin 795000000 707000000 672000000 748000000 659000000 727000000 769000000 727000000 774000000 772000000 778000000 695000000
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 3223104.25 5603542 5857594 4465811.5 7065332 3401999 2713323.25 2446325.75 2181868 2345453 2706968.75 1979006.5
2-Amino-2-deoxy-D-gluconate 0 0 0 7242768.5 8006911 8940577 0 0 0 6124752 7262898 5554550.5
2-amino-2-deoxy-D-mannitol 665783.3125 1545906.625 92261.5625 838744.0625 939967.6875 387022.9063 925395.625 0 1720511.625 675862.4375 766766.1875 2000518.875
2-Aminoheptanoate 361648.6875 697177.875 559243.1875 1209481.125 1428873.5 2418177 1608647.75 975932.25 921111.875 1114597.125 1298500.625 1055746.125
2'-deamino-2'-hydroxy-6'-dehydroparomamine 0 0 0 215505.6094 183124.1719 59718.52344 0 0 0 295539.0938 392525.2813 311376.125
2-Hydroxyadenine 135625.0938 175259.2656 149084.7031 130603.7891 146365.4531 21711.67578 131066.4531 116075.7266 135597.9688 71807.64844 101281.9844 62809.38672
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 121260.9531 238902.7656 212066.375 140853.4219 214898.1875 0 166970.3594 135997.9375 112050.1563 184657.2344 228755.3125 252508.3438
2-Hydroxy-desipramine glucuronide 0 302522.375 294979.7188 86907.20313 360790.9375 0 224906 353112.5625 217501.5938 986522.1875 1447623.625 1082525.875
2-Oxoarginine 158690.3438 305622.2188 382900.8125 284511.875 273117 74227.19531 256342.0938 245504.9688 249494.1875 241121.0313 313445.25 231674.25
2-Phenylethyl beta-D-glucopyranoside 27000000 58500000 2337428.5 45500000 54500000 18100000 38400000 994638.375 57700000 22200000 24000000 60200000
3,4,2',3',4'-Pentahydroxy-4-methoxychalcone 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) 1390645.875 1730977.125 1422563.5 1366320.5 2312094.75 1400938 1402982.375 1745779.625 1347038.375 1301306.125 638491.875 1342661
3',4',5'-Trimethoxycinnamyl alcohol acetate 14200000 18400000 11600000 17400000 15100000 13000000 17400000 10100000 21400000 13300000 15400000 20800000
3,5-dibromocatechol 151214.2188 169851.4063 151135.3594 171507.6875 193178 179602.2969 158805.8438 174306.3281 151230.5313 145251.0781 163238.7031 161418.7031
3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 457270.5625 830999.5625 1300341.375 486989.625 698651.875 0 1018281 1588990.25 1178781.625 3810711.5 4473007.5 3766210.75
3-Butynoate 314215.25 782485.875 0 442613.875 824196.5 325414.375 576007.75 0 1363968.75 451582.0625 314440.5938 747630.125
3-deoxy-D-galactose 1915700.875 3930415.75 363900.5313 2588735 2952560.25 1572920.25 2932045 35489.51172 4218377 1963269.375 2360993.75 4471419.5
3-Epihydroxy-2'-deoxymugineic acid 0 0 0 853894.4375 878309 2073682.5 0 0 0 613614 492088.875 456236.5313
3-Ethylmalate 89793.32031 112497.0938 94818.04688 199511.0469 180388.5781 439251.375 204520.0313 122451.0625 133811.0781 247105.4219 286337.1563 168229.4375
3-Isopropenyl-6-oxoheptanoate 592987.4375 627313.125 607752 507125 594993.6875 507264.6875 644038.6875 514798.0938 749620.375 605329.5625 608482.0625 509114.5938
3-Methyl-2-oxovaleric acid 110991.8984 260680.5938 0 118723.1484 175840.5938 85302.70313 184001.9375 0 391026.6875 94601.03125 151232.2813 488073.4688
3-Methylcrotonylglycine 153029.1719 290549.5313 248822.8906 259062.6094 270319.5625 157984.75 232183.25 215180.4219 194099.1719 206180.4688 266474.7188 208168.0781
3-nitro-2-pentanol 336050.2188 404803.3438 324905.2188 922674.4375 515298.5938 389365.5 462656.1563 325643.3438 717197.5625 645586.6875 406476.2188 501211.875
4-Acetamidobutanoic acid 103744.6641 157026.7188 113308.4219 153752.9531 218903.3281 265550.6875 207973.4688 157499.7031 142716.5156 208203.0625 212132.4375 127977.7969
4-Hydroxy-2-butynal 160871.7969 280418.3125 0 111456.4375 176622.25 135038.6406 201142.1094 0 270551.4375 237860.1563 225404.4375 409807.0625
4-O--D-glucosyl-indol-3-yl formamide 0 0 0 0 0 0 0 0 0 214677.6719 236410.0156 228728.0625
4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate 70319.09375 239330.0313 138038.0625 151222.2656 325117.875 233921.3281 103437.2969 105480.5938 97993.82031 54519.08203 62009.86328 77144.52344
5,6-Dihydrouridine 54862.52344 138385.8438 170340.4375 210003.3594 222482.5781 77872.35156 288741.4688 322721.5625 346502.9688 2192541.5 2637971.75 2329283.75
5-Acetamidovalerate 106327.6641 205856.5625 161516.6563 250474.375 322027.1563 453596.0938 282417.4063 218233.9844 238240.4063 231246.6406 285538.5313 234348.5938
5-Aminopentanoic acid 2566042.25 3505751.5 3200567.75 6423810.5 7075858 10700000 7314887.5 4915338.5 4722272 5962963 7549991.5 5404103
5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate 6459709 5661972.5 5985399 5438276 2609429.25 6654701.5 5477004.5 6788139.5 6890482.5 7003929 6595409 6316585
5-Methylcytidine 61342.86719 209721.9375 216429.1094 81466.03906 190246.6563 0 103535.9922 143913.375 121700.0703 104589.8047 237712.2656 142143.2188
5'-Methylthioadenosine 705584.8125 1063620.875 1591741.75 793681.1875 1424447 1235040 1493695.5 1992903.125 709440.1875 3958315.5 3635100.75 2958040
6-(-D-glucosaminyl)-1-phosphatidyl-myo-inositol 252779.9375 471801.8438 46579.34766 257300.7344 438381.4688 100000.0625 204709.1719 0 275175.8125 118624.0391 117684.3125 164183.4844
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 1625688.5 4326809.5 6572667.5 1555528.375 3593559.5 0 3579868.25 8987900 4337621.5 3829606.25 5015836 4456538
6,10-Dimethyl-9-methylene-5-undecen-2-one 344296.25 710771 692238.0625 921529.5625 597013.375 707641.125 502343.3125 800790.75 900927.75 810396.8125 515225.8438 754505.1875
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 259913.7969 902646.125 812150.875 764920 1035515.625 1072005.375 420953.0313 388993.5625 323138.6875 462519.75 527168.5625 649837.375
6,7-Dimethyl-8-(1-D-ribityl)lumazine 1238320.5 2377699.5 2647377 1599547.875 1406261 183052.8906 1998607.875 2251844.25 1464412.625 1023817.25 1493859.625 1180049.625
6-Hydroxyl-1,6-dihydropurine ribonucleoside 1052668.25 1439475.5 1378044.625 1008788.5 1238309.25 97032 1173586.5 1034400.438 750072.4375 1844658.75 2205225.5 2151616.75
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1- -D- ribofuranosyl 5-phosphate]-D-ribitol 198178.5156 274280.5625 420468.5 257461.7188 367802.7188 206409.5781 271452.2813 270878.75 235681.1563 302056.125 394882.4063 275814.5313
8-Amino-7-oxononanoate 283140.125 357387.0938 354882.8125 719987.375 829435.5 1374486.875 751646.3125 554579.875 504026.25 677451.625 894191.9375 565371.3125
9'-Carboxy-alpha-chromanol 10400000 16700000 17200000 14200000 19000000 5141468 12100000 12500000 12800000 13900000 16300000 14900000
9-mercaptodethiobiotin 141061.7656 431669.0938 494776.5313 199641.2969 348041.1875 0 306966.2188 491366.0625 424613.6563 293659.0938 485542.5313 374607.25
Acacetin 7-O-[6''-O-glucosyl-2''-O-(3'''-acetylrhamnosyl)glucoside 54393.99219 202030.0469 166356 225296.7969 111136.5234 81670.82031 201343.8906 219113.7813 154165.7031 171860.5469 198197.9531 148400.5156
Acetylcarnitine 1144670 1870094.5 2008557.375 3070737.5 3344591.75 4161476.75 3130887.75 2175121 2247829.5 2094818.375 2535739 1999473
Acetylhomoserine 196233.4531 278529.2813 314768.9063 341841.4063 360879 609088.25 362891.0938 265083.8438 286805.625 402262.75 500071.8438 445929.3125
Adenine 140163.9063 318905.5625 283317.0938 368408.5313 436725.2813 399542.875 271147 287975.9063 249562.5156 548135.125 627092.6875 579136.25
Adenosine 335662.6563 540740.125 538082.0625 492033.0313 448671.125 197542.8594 320997.1875 317544.3125 307308.1875 320250.2188 348904.1875 315314.3438
Adenosine monophosphate 60000000 96400000 94000000 73600000 84900000 17100000 64300000 61300000 59800000 36500000 46000000 34700000
Adenosine triphosphate 163522.5938 192729.6719 174223.6719 186913.7656 1521294 338523.5625 272090.9688 395728.25 251549.2813 441214.6875 444369.0625 374422.7188
adenosine-N-oxide 39900.59375 97183.41406 127551.5078 84888.5 111031.0703 0 136432.5156 196884.8438 182299.7344 303834.125 292768.375 278654.8125
Adenosylhomocysteine 1365047.75 2083069.375 2041595.75 1355636 1976893.625 419208.4688 1754709 1474578.5 1361195.25 1934895.75 2341103.5 1887556.5
Adenosylmethionine 269036.375 554672.75 550859.0625 660576.125 985625.3125 490637.9063 769173.625 1044513.813 731014.125 2167421 2693183.5 2287046
Adenylsuccinic acid 63889.9375 166322.9063 90379.96094 109187.7344 403308.5625 90499.70313 90217.97656 119722.6172 89213.57031 44254.95313 47310.40234 47278.74219
ADP 837002.8125 1174555.625 1324262.75 1300823.25 1570544.25 616962.1875 1148508 1130391 1024050.063 1377748.5 1510220.875 1616514.125
ADP-ribose 1"-2" cyclic phosphate 149989.0313 237880.7656 206989.9688 144320 365730.4063 72928.42188 127623.125 138911.4375 94838.67188 117488.3125 137328.3906 133885.8125
Ala/Ala/Ala 339937.875 714012.375 1108175.375 345187.6875 711671.875 0 924780.875 1503960.125 1006934.313 1568535.125 2062329.125 1585442.375
Ala/Ala/Ala/Pro 155822.3125 322788.8125 329551.2813 173516.5469 316672.625 0 241086.3438 359237.875 207463.8438 1118336.5 1463706.25 1414096.5
Ala/Ala/Ala/Ser 235963.1719 322289.4375 357402.25 365806.375 327032.8438 164651.4219 351745.9375 359999.5313 260856.5781 416942.75 433785.7813 403112.5938
Ala/Ala/Arg 194794.8594 436924.5938 389462.1875 262193.4688 346632.2188 0 523408.5938 397690.0938 325450.4375 0 0 0
Ala/Ala/Asp/Asp 0 65266.16016 99486.95313 28920.36328 87534.19531 0 83818.32031 79682.3125 37095.62891 142043.9531 222377.4531 194861.2813
Ala/Ala/Asp/Pro 0 0 0 0 0 0 0 0 0 522410.5 796839.0625 523406.5938
Ala/Ala/Asp/Ser 142070.9375 408004.4063 408279.5625 327456.5938 672093.8125 0 651257.25 666474.125 467552.9063 946326.375 1110538 952132.125
Ala/Ala/Asp/Tyr 128844.4375 234242.9688 276565.4063 359991.375 350014.6563 0 242966.8438 283564.5313 196841.125 237564.4688 257627.1563 241636.7344
Ala/Ala/Cys 0 68337.07813 120136.2969 0 121452.8906 0 81000.90625 172044 134589.3594 167915.1719 212299.9531 112018.9141
Ala/Ala/Gly/Arg 120195.6641 320129.25 254746.9688 261780.1563 330861 0 237710.8281 310754.6563 166614.3281 0 0 0
Ala/Ala/Ser 355035.9063 966118.9375 1499951.5 412967.0625 1020674.5 39309.33984 1036040.625 2044070.25 1175473 12000000 14000000 12300000
Ala/Asn/Gly 535304.8125 1732629.25 2591270 828857.125 1827306 27350.64258 1673325.125 3136524.5 1754288.375 825221 1205692 1005530.813
Ala/Asn/Pro 0 33472.42188 47374.66406 51732.13281 55136.61719 0 66121.55469 69763.17969 41557.45313 1887134.125 1969413.375 1650383.625
Ala/Asp/Gln/Gln 104332.6328 200100.4219 197433.5938 136018.9688 159308.0156 0 143660.5 184696.5156 112025.1953 78041.70313 143345.2031 135331.375
Ala/Asp/Gly/Pro 90019.16406 214727.0781 277868.0313 150652.9531 247978.9688 0 229529.3906 313222.2813 192449.6719 3582445.25 4427396 3917962.25
Ala/Asp/Met/Pro/Thr 0 400149.4688 477370.125 176067.3438 471177.6875 0 218556.7031 548096.8125 291666.75 253365.8125 415998.0938 364738.7813
Ala/Asp/Pro 243766.6875 430794.5 490981.8438 335999.7813 517482.125 76436.6875 360051.7188 562290.8125 350544.875 9225002 10800000 10400000
Ala/Asp/Ser 212842.4844 248030.7969 426339.0938 345540.875 307660.6875 151120.25 463409.0625 490277.8125 445178.75 355929.7188 446534.375 404297.4375
Ala/Cys/Met/Met/Pro 0 0 0 0 0 0 0 0 0 639408.375 752846.8125 504140.125
Ala/Glu/Gln/Glu 65659.23438 63429.77344 121761.5625 0 87085.3125 0 109961.5313 252904.75 131252.0313 562796.4375 666608.6875 672597.9375
Ala/Glu/Glu/His 7791774.5 14600000 13500000 7396957 18600000 246642.7813 9428506 14100000 9479438 20400000 24000000 23700000
Ala/Glu/Glu/Pro/Gln 96848.01563 227554.5 214434.625 124693.9688 199417.7656 0 113084.0938 148789.5938 143327.3594 0 0 0
Ala/Glu/Ile/Pro/Thr 2712597.5 4153928.5 4652156.5 2970697 4075464.5 448628.0625 3877020.5 4296953 2922330 2646286.5 2499021.25 2067386.75
Ala/Glu/Met/Pro/Thr 0 79991.89063 116931.5938 0 124712.9688 0 0 137710.7344 88512.03906 341952.9375 566511.875 420430.9375
Ala/Gly/Gly/Gly 376809.375 1108577.75 1362740.625 485478.0625 1166096 27350.64258 757133.4375 1680504.625 854323.5625 717211.9375 1023393.438 1005530.813
Ala/Gly/Pro 1641072.375 3451347 4880032 2282177.75 3095754 0 3589818.75 4809800 3788206 9006875 12000000 10900000
Ala/Gly/Ser 1126514.875 2149971.5 3643333.75 1085261.375 1500388.75 20900.72266 2469976.5 3566861.5 3142817 11400000 13100000 12000000
Ala/Gly/Tyr 101945.8203 320236.9375 333517.9063 100933.3672 246702.4531 0 185214.6563 536727.75 322154.2188 626310.8125 813153.1875 667444.1875
Ala/His/Ile/Ile/Gln 98247.66406 167081.1875 176454.1406 158423.2344 163829.2656 0 147342.2031 169644.4688 115886.5313 260341.7188 411797.3438 282030.2813
Ala/Ile/Pro/Pro/Ser 521710.8438 919491.125 1048212.75 899469.0625 1225807.5 284311.9063 847231.375 768543.4375 721666.125 721004.1875 950449.4375 826889.75
Ala/Leu/Ala/Ser 0 210607.875 204427.7969 0 169145.7031 0 80621.49219 340168.2188 236385.4688 230161.9219 271507.4375 269003.5625
Ala/Leu/Asn/Pro 437040.3125 865865 1364613.5 524517.9375 1060870.375 0 807196.75 1301803.375 785803.125 870228.875 1004906.313 876412.6875
Ala/Leu/Asp/Ser 129583.8359 170922.2656 250543.6875 177625.3125 213725.9375 0 201932.4531 219447.9063 146040.3906 254829.1406 367833.3438 292079.875
Ala/Leu/Gly/Pro 0 0 41749.28906 0 0 0 0 36188.04688 26191.94141 139526.7656 144357.2188 121566.2422
Ala/Leu/Thr/Ala 453901.5625 763158.4375 778791.5 852530 861521.8125 283723.75 737539.6875 600637 605015.0625 592533.5625 707604.875 692329.375
Ala/Leu/Trp/Ser 2536898 5462399 5436831 3730272.25 6565033.5 0 6334641.5 6976204.5 7089215 7008682.5 8744572 9884283
Ala/Lys/Ala/Ala 111205.9141 306791.5313 573251.75 246336.2188 359665.0313 0 335393.25 832364.0625 425481.4688 892132.3125 1074100.375 867837.6875
Ala/Lys/Ala/Gln 0 79673.09375 84229.5625 0 0 0 98724.21094 211426.3125 95968.14063 0 0 0
Ala/Lys/Ala/Ser 0 95634.60938 107429.1094 32473.42578 127976.5625 0 128392.1797 210321.0938 143489.6719 545338.625 811518.625 587428.0625
Ala/Lys/Lys/Asp 166422.5781 629070.75 1047954.375 349542 602319.9375 97589.01563 662290.8125 1814020.125 805897.1875 1760206 2258605.25 2025114.375
Ala/Lys/Trp/Val 205947.2344 219867.1875 197413.375 196086.9531 200059.0938 213035.2344 233068.9688 217983.8594 234325.9219 212194.8125 251972.0156 203301.9531
Ala/Lys/Val/Pro 133379.5469 287748.0938 393507.0625 250377.3906 280776.5313 0 323680.4375 316356.5625 260380.3281 92152.79688 177881.9063 134210.5313
Ala/Met/Ala/Pro 6999704.5 6365785.5 4893487 7012711 4273045 6080750 8122339.5 7682091.5 9882616 8905679 8954313 5964306
Ala/Phe/Ala/Arg 532070.8125 1024161.063 1395983.5 1162291.875 1315632.25 0 1370352.5 1698980.25 1397538.375 695843.375 899204 902737.5625
Ala/Pro/Ser/Ser 46461.83594 78305.33594 125386.3438 50807.78516 110730.7578 0 94630.57813 107672.7813 99043.72656 112277.0703 156158.9688 135932.9531
Ala/Thr/Ala/Ala 566413.375 925657 1180205.875 610866.8125 741519.5625 91746.79688 880340.3125 870580.5 686185.5 1049487.5 986186.5625 1005081.375
Ala/Thr/Ala/Asp 64077.37109 315174.875 285800.9375 354755.3438 564495.75 0 1164574.375 1092011.75 661624.75 2174526 2728451.25 2307132
Ala/Thr/Ala/Gln 78419.78906 176875.4844 301468.3125 140168.25 212201.4688 0 209097.3438 387392.875 275182.6563 208082.8281 322045.5 297223.3438
Ala/Val/Asn/Pro 116471.4766 241370.3906 299240.4688 162844.7031 231901.375 0 220000.7813 240664.5469 183938.0938 318317.9688 386996.5938 339567.0938
Ala/Val/Asp/Pro 57062.92578 99351 121601.3047 90062.86719 91579.13281 0 114790.9219 110984.9688 76026.02344 359947.5 416544.2188 398819.875
Ala/Val/Asp/Ser 0 0 0 0 0 0 60148.97266 54011.53516 0 935744.0625 1295665.75 1005641.75
Ala/Val/Gly/Pro 197453.4844 373626.6875 351856.7813 394165.6875 425894.1563 120811.9844 273704.4063 379331.5625 290957 1919942.625 2260729.25 1985876.25
Alanine 754363.75 1790953.125 1351570.75 1978721.125 2131574.5 2425765.5 2101997.5 1919898.875 1644561 2096548 2218029.5 1784739.125
Alanyl-Asparagine 179910.3125 548512.5 713439.8125 205674.9375 553996.6875 0 456710.0938 792774.75 485756.8125 311001.7813 450073.5938 294720.4375
Alanyl-Proline 9843266 21100000 26700000 12700000 18600000 1152748 18700000 30500000 25100000 79400000 106000000 82600000
Alanyl-Serine 174889.25 428442.9063 397150.4063 245997.2656 395086.0313 0 301668.625 401920.3125 348339.9375 977213.8125 1215846 1063161.75
Allopurinol 334276.25 458966.0625 381251.5 318239.25 326690.5313 377757.8125 345859.3125 255705.1406 239653.4219 305810.5938 243801.1875 193716.0625
Aminoadipic acid 82048.65625 66970.83594 65433.23438 484250.75 489095.7188 310018.6563 80382.80469 61182.78125 54594.47656 1147055.875 1165374.875 1076838.625
Aminohydroquinone 0 0 0 118251.6328 176923.2031 67701.45313 0 0 0 169963.4688 179241.0313 212211.0313
Apiitol 998065.75 882186.25 1291229.25 1739689.125 899860.1875 1191429 1208741.875 585536.25 1892146.375 1795120.125 1454387.875 1260850.375
Arabitol 126535.5391 230049.9219 0 174801.8438 199225.1094 104224.6797 138639.9531 0 287233.6563 121614.4609 155069.2188 363958.9375
Arg/Leu/Asp/Gly 188147.5781 403002.4063 541995.125 251478.75 462541.1875 0 340525 626085.875 363048.5 0 0 0
Arg/Leu/Lys/Asp 101988.8906 213701.9375 245179.9531 171554.5625 212023.0938 0 227877.2656 338641.5938 196352.4531 139170.6875 177357.4375 153190.75
Arg/Val/Val/Asp 0 59689 134925.625 41355.60156 48313.69531 0 108974.8203 197156.8125 98537.07031 59778.97266 101816.8125 64872.25
Arginine 14300000 26400000 25200000 18800000 28000000 7186886 19700000 24600000 18600000 16700000 19100000 18000000
Arg-OEt 5225223 9023314 9192178 7589821.5 9481929 141387.4375 8161041.5 7865212 6711913 1386615.5 1975435 1468003.5
ascr#11 0 35334.78125 54317.0625 29723.08984 37536.40625 0 29423.08789 55966.86719 41210.80469 269287.3438 300097.0625 297116.0313
Asn/Asn/Asp 108275.5781 166708.0625 148831.5156 96346.64063 156252.9531 0 117619.4063 140098.3594 100400.7109 205693.6563 268941.4688 265285.1563
Asn/Asn/Gly/Gly 39924.14453 109089.5703 168668 0 104692.625 0 130418.8203 199832.3125 119121.1875 163165.6719 120785.8828 80600.07813
Asn/Asn/Ser/Tyr 149893.9844 332444.7813 228631.8906 0 408037.2813 0 195519.1563 226321.3906 207997.3281 455525.4063 704267.4375 503986.375
Asn/Glu/Ile/Pro 0 97119.53125 108606.1328 33334.30078 52276.51953 0 56989.95703 83050.42969 38205.11328 295812.2813 347981.0938 392864.5625
Asn/Glu/Ile/Ser 0 0 0 0 0 0 0 0 0 546886.9375 956670.1875 708085.3125
Asn/Glu/Ile/Val 0 0 0 0 0 0 0 0 0 1240960 1686042.75 1611385.25
Asn/Gly/Pro/Pro 354220.5625 591983.625 646277.625 463897.1563 607093.6875 132364.7188 361035.7188 1057939.5 562803.8125 1885131.125 1942108.375 2091849
Asn/Leu/Asp/His 26521.95508 69395.73438 138538.6875 0 117332.3828 0 108202.1953 170931.6563 110889.1875 166876.0781 224955.7656 223131.3438
Asn/Leu/Lys/Asp 65442.05859 144986.2656 194472.8438 145982.7813 181457 64449.84375 122977.5625 274137.875 134176.7813 227155.2344 297831.2188 273996.125
Asn/Leu/Pro/Pro 182908.5313 452570.4688 790148.5 315655.25 420886.1875 60195.3125 401901.9375 1095276.375 654781.4375 1183215.375 1491991.125 1306045.125
Asn/Leu/Thr/Tyr 154986.4688 230097.4375 372908.8438 194230.1719 201548.875 0 367952.9688 390837.2188 423007.9688 291297.7813 381788.0313 317159.0938
Asn/Met/Met/Pro 0 0 78887.50781 0 63223.81641 0 171526 211505.7344 156371.5156 611891.375 1059892.75 810460.6875
Asp/Asp/Gln/Pro 92902.875 138735.8594 142228.5625 89499.00781 130264.6094 0 111040.9219 83969.55469 69259.19531 30521.5293 53604.19922 39619.64063
Asp/Asp/Glu/Ile/Thr 2021390.75 4113110.75 30942.81445 3031027 4085405.25 1140530 3325771.75 0 5341884.5 1484071 1401219.875 3811810.75
Asp/Asp/Gly 136830.1406 266011.0938 213830.5469 216556.7031 488583.9375 81231.71875 174670.7969 218072.2344 135207.0313 169612.1875 169342.1719 154324.75
Asp/Cys/Cys/Ser 121693.6563 138754.2188 112805.6719 86882.85156 213784.1563 119209.7188 65843.98438 96981.36719 70432.33594 35183.1875 47288.37109 80972.72656
Asp/Gly/Gly/Pro 0 0 0 0 0 0 0 0 0 304540.6875 336804.9375 324581.625
Asp/His/Ile/Asn/Arg 739925.875 453596.5 573038.3125 550834.875 575739.3125 698293.3125 611589.6875 496246 803197.25 934247.0625 725402.125 677289.4375
Asp/His/Ile/Val/Trp 5832614.5 6503899 6248935 4602792 3828138.5 10800000 10800000 14200000 12300000 11700000 11900000 10500000
Asp/His/Met/Pro/Arg 43978.63672 573128.4375 490805.8125 454189.9375 674062 73701.25 252875.6406 462478.3438 245244.0313 895286.375 1182505.375 860610
Asp/His/Pro/Ser/Thr 103289.0313 182965.2813 337042.8438 149474.7188 183300.0625 0 183942.4219 306847.125 168713.1094 90113.07031 108231.4141 98286.28906
Asp/Lys/Lys/Arg/Trp 2408042.75 2666550.25 2415851.75 2516517.5 2045812.25 2665112.5 3022052.75 2782796.75 3345289 2370603.25 2880836.5 2552398.75
Asp/Lys/Lys/Asp 0 0 0 0 0 0 0 0 0 589592.625 968883.25 637394.375
Asp/Met/Met/Arg/Tyr 0 0 0 0 0 0 0 0 0 330391.4375 513571.4375 405069.5313
Asp/Phe/Gln/Pro 144752.6406 325411.5313 330777.9063 226809.9375 414895.6875 90344.14063 244031.4844 402077.5625 211653.2969 794413.625 1062539.25 945555.9375
Asp/Phe/Phe/Gly/Arg 7521483 7871348.5 7716754 6086077.5 3674014 9984640 9859440 12000000 11900000 11500000 11800000 10600000
Asp/Phe/Phe/Ile/Arg 3730628 3609912.75 3903840 3461674.25 2237220 6865929.5 7201704 9847607 9474068 7866952 8961952 8295427.5
Asp/Phe/Pro/His 113068 193494.9844 239308.3594 83411.04688 214679.625 0 166448.6406 353420 188334.9688 590152.8125 742912.125 700408
Asp/Val/Gly/Ser 48863.82813 86673.13281 96882.91406 55262.66797 99517.85938 33757.07031 84568.94531 89742.875 40217.42188 285018.0938 340270.3438 311787
Asp/Val/Pro/Ser 2757856 4578171 4948943 3925054.5 4620804 567326.625 4121190 4441933 3693306.25 5294204 5996828 5451375
Asparagine 5518143 15700000 13400000 12900000 17500000 9674582 9132524 10100000 9314592 6342505.5 7693195.5 5774492.5
Asparaginyl-Arginine 1444211.25 2890337.75 4383889 1568246.25 2741118 0 3359322.25 4676569 3585451.25 1131705.375 1691605.625 1360784.375
Asparaginyl-Asparagine 2262205.75 5578528 6396871 2908113.5 5751434 0 3754123.75 5049000 4006832 1990550.875 2753036 2028489.875
Asparaginyl-Aspartic acid 1256530.375 1497918.125 1852312.375 1681370.75 1385209.125 160976.1406 1535112 1323635.125 1090255.5 2972133.5 4005520 3588020.25
Asparaginyl-Proline 5886228 14000000 14900000 7945946.5 14100000 233663.1406 16800000 19600000 14700000 132000000 171000000 139000000
Asparaginyl-Serine 578842.375 1411601 1729801.5 790430.6875 1564001.375 0 1246106.75 1762687.5 1200107.125 610331.3125 878051.375 687310.25
Asparaginyl-Tyrosine 214959.8594 572677.5625 711186.25 255394.1719 548979 0 331477.5625 821582.5 574395.875 319481.5938 455293.6563 343656.5313
Aspartyl-Arginine 189918.0625 325796.0625 345885.25 255654.5938 468035.9375 59569.69141 344616.5625 323768.7813 220141.2344 103184.2188 131968.7188 112563.6406
Aspartyl-Aspartate 708459.125 1048016.063 982958.375 739079 1111589.5 87773.96875 941779 1151570.75 850602.6875 2871503.5 3393430.75 3073804.75
Aspartyl-L-proline 22100000 36400000 38800000 30500000 39900000 1093627 102000000 106000000 89400000 265000000 321000000 280000000
Avenic acid A 115556.9531 207919.7969 221788.4063 517045.0313 602718.5 258457.125 253083.5625 185735.5 172709.5781 616229.625 529824.8125 581672.4375
benzalkonium 191508.9063 192381 266970.6563 260688.4844 288565.125 378595.4063 247741.5 251662.8906 381068.4375 546080.375 454350.8125 311641.5938
Benzofuran 839768.3125 1322542 0 1325222.75 797047.375 162576.5156 473242.1875 22046.98828 1454106.375 365516.2813 527391 1875002
beta-Alanyl-L-arginine 39914.87109 75749.14844 121577.2422 48363.47266 98438.375 0 129149.0859 281115.4063 193705.2656 281982.5313 338506.9063 262254.4688
beta-Alanyl-L-lysine 101011.3828 247834.1406 384041.375 124991.2891 229699.7031 0 380661.2813 701637.4375 425225.5625 315224.9375 479503.4688 376111.375
beta-aspartyl-L-alanine 758733.75 1137675 1164622.5 864416.4375 1083532.875 70478.48438 1097426.375 814604.125 774260.9375 3069894.25 4023166.5 3306781.25
beta-aspartyl-L-glutamic acid 337121.6563 522879.2813 626477.9375 362105.4375 626720.9375 81789.75 493604.7188 613094.5625 439087.25 756663.8125 843909.125 903185
beta-aspartyl-L-leucine 426152.0313 1206129.5 1268875.625 539204.1875 1031241.625 161353.9844 985199.6875 1448800.375 801168.3125 2937450.25 3968422.75 3293019.5
Beta-Citryl-L-glutamic acid 124714.7266 219462.5938 131863.0469 91547.60938 443601.1875 46570.8125 109351.1719 139360.8438 111259.2031 86692.99219 93961.10938 110850.1172
Bretylium 0 50160.38672 41221.40234 24091.49609 52969.80078 0 0 40654.19922 0 273144.2188 301896.8125 280556.8125
Brugine 176515.9688 342057.9063 284067.7188 650026.5625 635873.3125 1028211.438 512178.5625 364490.75 282493.8125 371364.7813 401698.1875 333802.625
Brunfelsamidine 24197.07813 62946.71094 81636.16406 76858.85938 50368.38281 20897.54297 56520.41797 83279.29688 47232.14063 97527.61719 105145.1016 112484.4453
Caffeoylferuloylspermidine 59027.30078 274892.4063 386037.3438 136973.0469 338170.8438 0 234122.8125 483711.125 309507.8125 2095917.5 3093459 2290345.75
Callyspongenol D 443203.9063 269999.7188 252556.9219 379415.4375 268332.9375 335947.7813 226227.1563 378570.8438 347491 336710.9688 278082.0313 480984.3438
Carnitinamide 67155.97656 119096.7031 115865.5469 112617.0469 142856.5156 31293.125 102923.0938 120611.8203 100059.4922 79339.29688 109447.1328 69969.69531
Carnitine 307071.5 477962.75 485624.6875 719681.5625 804310.8125 1537129.25 875749.5 749552.4375 558992.8125 777881.625 1002696.313 891339.4375
CDP-Ethanolamine 1165121.125 2165410 2137613.5 1602009.875 1850517.25 668806.3125 1826085.125 1685358.125 1556505.875 1317767.875 1662346.75 1253632.25
CDP-glucose 0 0 0 426494.375 408613.8125 145779.1719 0 0 0 353776.5625 487600.125 441449.3125
Cer(d18:1/24:1) 1124757.75 1677265.5 1627412.5 1656285.375 1898088.5 1258352.25 1640611.875 1921797.125 1508210.125 1512338.5 1867513.875 1593748.25
CHAPS 16300000 15500000 16200000 15100000 13400000 14700000 16200000 16200000 17000000 16400000 15900000 16000000
Choline 2464567.75 5821790.5 4704820 8955541 9352012 3222453.5 2205984 1772816.75 1707013.375 6649161.5 9604347 5490185
Citicoline 1519402.875 2235032.25 2364417.5 2137609.25 2480724 585073.375 1912494.5 1964629.375 1691788.375 1883763 2554255.75 1696854.625
Citrulline 479051.5 527617 537303.375 1283154.375 1229121.125 2381557.5 1223792.625 838763.9375 762565.5625 1181674.5 1398740.25 1120492.75
CMP-2-aminoethylphosphonate 185646.9375 312220.9688 280327.9375 326739.9688 413635.0313 129778.3125 350308.5313 263982.9688 275850.25 259475.2969 279404.4063 254464.4531
CMP-N-trimethyl-2-aminoethylphosphonate 627061.875 1137596.25 1212107.75 1205094.125 1293010.25 542990.25 1032275.5 1037612.188 792960.1875 996397.875 1171674 1062880
Coformycin 1526428.875 2864279 3825506 2100367 2914261 0 2802828 2825226.25 1946260 3851415 4789270 4512388
Cohibin C 2756418.75 3909531.5 4714962 3444835.5 4308099.5 1287764.875 3562928 4182527 3798783 4344885.5 4842845.5 4579305.5
Creatine 8705603 13500000 11200000 24700000 31100000 47000000 34400000 23400000 20800000 26700000 35400000 22400000
Creatinine 152552.6563 183937.0469 193863.0469 353643.2813 356587.6563 673778.625 468198.7813 309963.0313 304998.9688 318884.9063 520617.8125 337908.4375
cyclic dehypoxanthinylfutalosine 0 50439.75781 102475.9219 0 53301.21484 0 57946.05078 127712.0547 90544.32031 278372.4063 431015.1563 334402.0313
cyclic GMP-AMP 738859.375 611120.9375 816990.75 691088.625 608725.6875 536492.75 721586.625 627213.875 598122.75 989763.4375 1168253.5 785936.8125
Cys/Asn/Asn/Arg/Ser 0 180189.4063 178987.6875 50994.15234 191287.2031 0 136669.8438 171058.8281 114821.875 103987.3984 137508.4063 114020.9766
Cys/Cys/Asp/Asp/Phe 0 49129.80469 61397.38281 39020.83984 49991.78125 0 57889.09766 0 0 324497.9375 500355.3438 359647.1563
Cys/Gly/Lys/Ser/Tyr 0 128424.5859 165071.2344 51429.62891 168743.7031 0 70602.21094 218140.5313 113104.4453 355850.2813 521415.75 447260.1875
Cys/Gly/Pro 265673.3125 281449.4063 340444.8438 501838 459264.2813 935188.1875 606643.625 513571.0625 342587 529397.5625 433277.2813 398485.6875
Cys/Gly/Trp/Trp/Trp 307451.3125 6097690.5 4808683.5 4827305.5 9075855 6928554 1994594.125 3539606.75 2576480 6797911.5 7647489.5 6887433.5
Cys/His/Ile/Ile/Lys 3459680 3181619 3067860.5 3676823.75 2860835.75 2947793.25 3060926.25 3713999.75 3149692.25 2879049 2917687.5 3229434
Cys/His/Pro/Gln/Thr 0 0 0 0 0 0 0 0 0 538754.9375 378067.4688 399084.7188
Cys/Leu/Met/Pro 0 0 0 0 0 0 0 0 0 1509933.375 1831190.5 1829847.5
Cys/Lys/Thr/Thr/Thr 101821.1016 280175.9688 496370.0313 142771.4375 208118.6094 0 375889.625 642320.75 414429.5 433417.5938 522340.1563 433434.0625
Cysteinosuccinic acid 84781.44531 151017.6719 175945.5938 142103.9219 208886.8594 86966.58594 131556.2656 122479.7891 93962.77344 76482.40625 79652.26563 76408.29688
Cytidine 386736.2188 1154213.25 929644.6875 999112.5 1161713.75 233931.1406 534244 631784.5 503871.0625 353667.3125 553033.875 303766.5938
Cytidine monophosphate 741101.125 1223474.625 1475582.5 786018.4375 864363.6875 222405.5625 916511.9375 1066998.875 841373.5 325850.625 576442.25 361101.7188
Dap 64367.35156 156537.5781 208380.375 62461.14453 130334.3203 0 144120.4219 188173.1875 127318.5078 191534.2344 209772.6719 203003.7188
D-desosamine 78318.91406 105168.1719 77792.50781 152972.1875 136220.125 242342.1563 175526.1719 110244.0234 113816.6172 128554.2422 147824.3594 131044.7266
dehydrocheilanthifoline 93504.33594 160184.3906 161072.8906 189862.7188 89620.13281 138536.5313 215088.5625 178463.625 132794.1094 105029.5156 122787.4844 148492.3125
Deoxyadenosine monophosphate 758085.0625 1227845.875 1546128.75 866005.125 685287.5 248938.7656 865738.8125 944673.8125 831737.8125 611466.875 877928.625 643064
Dethiobiotin 1037169.563 2124524 2357872 1213071 1833628.5 33792.85547 1591204.375 1873893.75 1699819 2177220.75 2847808.25 2332585.75
Didodecyl thiobispropanoate 7430049 8884372 10100000 4749322.5 7026302 10200000 9004405 10300000 8699319 8739778 9024678 9207881
Diferuloylputrescine 33325.57031 121222.4219 111413.8359 64328.41797 90685.21875 0 139246.5781 161351.7813 117099.1797 988993.4375 1101789.5 1036658.25
dihydrothymidine 10200000 16000000 16000000 13200000 15600000 600278.375 29300000 31900000 25800000 518000000 632000000 531000000
Dihydrothymine 164421.2188 257560.25 231135.4219 403530.7188 471906.0625 589146.25 386260.5313 297435.375 261523.4531 251174.3281 397532.7188 235607.8438
Dimethylethanolamine 330664.6563 619034.5625 238075.4844 479056.1875 579744.375 762904.8125 582574.5 469005.5313 186698.0469 455528.3125 289283.3438 495993.25
Dimethylglycine 887870 892060.5 825546.5 850866.625 840075.375 789205.9375 865611.75 753232.25 920700.4375 772610.0625 830326.5 893251.1875
Diphthamide 117901.5391 187028.6406 211015.8281 178913.0625 278890.8125 81287.52344 163030.9219 206395.7188 147785.5781 183191.5313 224751.4844 190434.4844
DL-2-Aminooctanoic acid 262853.375 372205.4375 376246.4063 807118.6875 746489 1279602.125 935414.3125 537437.75 628259 640293.5 843604.4375 615753.3125
Epsilon-(gamma-Glutamyl)-lysine 27211.46289 86824.64844 79904.82031 128651.3438 135436.7656 0 95150.35156 174909 131802.3281 787228.3125 1028653.125 820112.6875
Ergothioneine 262351.8438 2764526.25 995907.5 3802684.25 7876244.5 10900000 2294546.25 2007925.625 1864785.375 1422825.5 2695869.5 2133525.75
ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 0 0 0 0 0 0 0 0 0 58126.57422 88007.82813 107448.8125
Europine 4358862 6632629 1689061.375 5908114.5 6060503 5281620 3217171 260821.1406 2862324.75 2363694.75 2037260.25 2646344.75
FA (14:2) tetradecadienal 1029742.438 1335497.625 1800699.5 1845776.5 1499364.75 1575263.375 1065895.875 1491005.25 1295599.625 1024095.688 756367.1875 1084165
FeHM 662814.625 1220710.75 722486.4375 1023618.25 1334729 1116335 1080641.75 1059753.375 959630.9375 954231.5625 846725.8125 928038.3125
Fenamiphos 52306.57813 144366.5781 140469.25 73574.07031 105083.7188 0 73965.15625 150147.1406 90401.39844 413788.5 550604.9375 572203.8125
Fenugreekine 23500000 33500000 35800000 33600000 36600000 17500000 28500000 28500000 26100000 38200000 41900000 39500000
formycin A 2082411.75 3097347.25 6336836 2349608.5 1704313.625 0 4473658 4331377 4531740 3753951.25 4451408.5 3726880.5
Gamma glutamyl ornithine 678943.9375 1042995.313 1065434.5 818157.9375 954442.5625 195166.1406 707192.5625 1191709.75 786677.25 1090454.375 1320522.375 1110786.625
gamma-Aminobutyric acid 2765349.75 4682415 4753218 7294026 7120124 8909493 5802587.5 5091000.5 5607136.5 10300000 13900000 10300000
gamma-Glutamylcysteine 439616.8125 1261478.75 1434611.5 1060910.375 1738667.75 118907.6016 737813.9375 890414.5 701410.875 609361.375 931173.4375 933392.25
gamma-Glutamyl-gamma-aminobutyraldehyde 5352807.5 10900000 14700000 7177040.5 9764873 339918.0313 16500000 21400000 18200000 36000000 48100000 38300000
gamma-Glutamylisoleucine 402993.0625 855124.375 1444578.125 553161.8125 849425.0625 127793.0391 1086045.125 1820483.5 1127149 1798933.125 2349288.75 1988328.625
Gamma-Glutamyl-Se-methylselenocysteine 600203.0625 977668.625 1263258.5 1117675.625 1151545.625 755648.5625 1118474.75 1288471.125 1250931.25 684362.1875 688325.0625 622877.3125
gamma-Glutamyltyrosine 466653.5313 1192303.5 1443016.75 608365.5625 1288500.75 0 1004347.625 1264439.625 801077.4375 459114.75 684532.3125 532398.9375
gamma-L-Glutamyl-L-pipecolic acid 0 0 37809.0625 0 27488.04297 0 35429.6875 30670.8418 0 255762.8906 364198 290876.6563
GDP-3,6-dideoxy-D-galactose 207602.3125 301994.0625 372709.6875 332889.875 255743.7969 163607.0781 240440.5156 212212.2656 251571.4844 289809.9375 274472.875 284120.375
Gln/Thr/Trp/Pro 128746.2266 403975.0313 626387.1875 197734 357382.0938 0 378904.6875 814013.75 485915.5313 747515.0625 823218.9375 916570.3125
glorin 0 0 0 431945.4063 547781.375 123620.3125 0 0 0 520618.6563 726606.125 605578.0625
Glu/Ala/Ala 209976.625 257641.1719 339607.5313 292765.2813 234741.9844 108965.9141 462360.5625 382394.625 437798 248888.7031 433459.3438 368853.4375
Glu/Ala/Glu 430331.8125 625808.3125 601249.625 426146.4063 613874.625 0 481417 613707.5 398414.875 5943187.5 7440205.5 7044906.5
Glu/Ala/Pro 141243.8125 355715.5938 356213.9688 223769.0625 342989.25 38485.61719 294612.1563 376545.9688 245802.7188 6334128.5 7145338.5 6381068.5
Glu/Ala/Ser 403357.9063 747548.6875 829183.3125 1112015.375 1124731.25 529872 952003 1027758.125 856123.5 863600.75 921821.75 1025432.125
Glu/Ala/Val 117256.9375 192653.2656 218056.0156 178685.3438 213833.8906 37245.28906 219685.6563 332879.375 215215.3438 2533504.25 2531665 2409673.75
Glu/Arg/Asn 114660.8828 175311.9219 286227.8438 133781.1563 203465.125 0 259910.8594 207904.4375 223325.2656 158795.4219 245215.7969 180435.3594
Glu/Arg/Tyr 30319.06641 84800.20313 104834.3672 34081.80859 88526.79688 0 88233.84375 44883.25 50546.8125 119740.2422 79550.28125 86984.21875
Glu/Asp/Pro 0 0 0 0 42441.66797 0 32839.98438 47172.48438 0 664453.3125 833896.8125 799708.4375
Glu/Glu/Gln/His 103990.3906 149499.9063 175913.8125 94301.79688 200798.1563 0 119368.5703 234948.4375 141191.0938 110899.3125 103755.1328 147305.8906
Glu/Glu/Gln/Trp 22100000 27100000 1062033.375 23100000 23600000 19400000 21100000 0 29000000 15200000 9933950 23100000
Glu/Glu/Glu/Lys/Trp 110623.8281 195923.4844 226150.6094 147900.7344 181594.9531 0 149559.2188 192325.0156 162759.8594 71171.24219 70449.14063 91046.09375
Glu/Glu/His 144021.0156 222995.2188 229079.4844 136912.3594 342567.4063 0 167755.4219 232594.0156 142087.5938 59516.56641 88598.72656 115204.2109
Glu/Glu/Ile/Met 0 60205.22656 55230.88672 0 64516.66797 0 65943.8125 124184.0313 74182.63281 301795.3438 403793.4375 391085.5313
Glu/Glu/Lys/Pro 956112.5 1765670.625 2005162.875 1334381 2146557.25 142079.9844 1352633.875 1913398 1322970.5 1980848.25 2869482.5 2502553
Glu/Glu/Pro 702631.5 1651088.5 1692951.75 849006.125 2056559.25 156779.5 1677993.625 2410061.25 1564344.75 60500000 76800000 69000000
Glu/Glu/Pro/Thr 0 0 0 0 0 0 0 0 0 640990.375 758279.1875 781568.5
Glu/Ile/Gln/Lys 0 97105.89844 149271.1406 51037.53125 0 0 86124.09375 238501.625 143754.1406 255089.6406 377316.3438 293866.2188
Glu/Met/Ser 114830.0547 239275.6094 232493.1094 336126.9688 454573.0313 228078.5625 99863.36719 110950.4531 64802.94531 77588.14063 125984.9141 94951.36719
Glu/Met/Thr/Thr 0 139817.6563 109226.9375 0 0 0 52600.98047 168923.0781 59440.99219 376651.375 421515.7188 369558.3438
Glu/Phe/Ala/Pro 109439.0078 257254.7656 337798 175790.9688 298960 107730.3438 207745.1563 435317.7188 211557.1406 709637.6875 879027.625 887054
Glu/Ser/Thr 176179.5625 188909.3594 235621.5313 207392.5313 270991.375 77431.3125 203318.3438 190498.25 182353.8438 172171.0781 233232.8281 232819.5938
Glucosamine 38398.05859 55210.88281 46358.875 660219.5625 510830.1563 307613.1563 43066.16016 65868.11719 31109.82813 1485742.125 1657837.5 1588320
Glutamic acid 24400000 55000000 51000000 51400000 76700000 22400000 41000000 43200000 34900000 38500000 46400000 39300000
Glutamine 29300000 57100000 43200000 76300000 95700000 122000000 77000000 59600000 58700000 70000000 81500000 61900000
Glutamylarginine 933995 1725825.75 2102059.75 1216723.25 1657830.75 0 1909436.875 1899225.875 1321309.625 738926.4375 885626.4375 706607.875
Glutamyllysine 377553.5 754982.25 871003.125 608850 863128.75 18331.15234 737222.75 763450.4375 566330.25 521185.875 670557.875 571372.5
Glutamylthreonine 1212515 2037504.375 2346930.75 1411080.25 2060040.875 283959.125 2003542.125 2372802.75 2049950 2266381.75 2849683.5 2570164.25
Glutarate semialdehyde 193196.8438 260047.0625 0 175667.5469 199735.0781 130742.6719 216499.75 0 298212.6563 232788.5469 291691.3438 510322.9375
Glutathione 55100000 87500000 114000000 97800000 125000000 59900000 92400000 106000000 65500000 59200000 67700000 52700000
Gly/Arg/Trp/Trp/Trp 377000000 330000000 288000000 341000000 284000000 314000000 347000000 321000000 369000000 365000000 384000000 292000000
Gly/His/His/His/Val 13000000 29800000 0 22400000 22000000 8397061 22200000 0 42700000 9918372 8000467 35100000
Glycerol 1-propanoate diacetate 308297 482320.2188 516779.5625 481786.2813 584492.5 0 1289393 1326214.25 1251119.5 3528982.75 4069120 3590280.75
Glycerophosphocholine 1454120.25 2798040.25 2654531.5 4365552 4805777.5 5149497 3835097.25 3450694.5 2943902.25 9308437 10600000 7505294
Glycerophosphoglycerol 321745.8125 677343.8125 631683.75 638353.25 577541.4375 239948.7344 484074.5625 475974.0938 478141.1563 772481.8125 960249.9375 812032.875
glycerophosphoserine 0 0 0 212564.2031 186886.1563 380618.8125 0 0 0 274735 314767.6875 295032.4375
Glycyl-Arginine 118092.1484 274954.3438 380805.4375 160893.7813 355330.9688 0 288932.5625 424314.5938 288427.9063 110984.3203 166296.7188 122591.6563
Glycylleucine 167938.2656 578940.125 535055.4375 347927.4688 550279.6875 119836.375 276744.0938 509550.9375 376049.2188 278118.375 390091.3438 266292.0313
Glycylproline 1670669.875 4738773 5135795 2672328 4261501 80942.94531 3323074 3639880.5 3631996.25 1408815.25 2059904.625 1529118.5
Gravolenic acid 2972835.25 3069254.5 2632288 3064092 2692762.5 2552722.25 2445205.75 2541595.75 2743245.25 3148954.75 3428511.25 2695372.5
Guanine 671778.0625 1679591.875 1245719.25 1056547.25 1335857.875 157298.2188 1112376.125 1408591.5 922972.5 817142.1875 1044078.313 704377.4375
Guanosine 3'-phosphate 1865785.375 2695045.25 2618983.25 1598310.625 2467220.5 302310.5625 1747819.75 1852959.625 1537133.875 986512.375 1158217.125 1006920.813
Guanosine diphosphate mannose 98716.80469 287766.5313 196035.1719 155269.7344 445103.0625 139889.9375 127952.5781 231333.9844 138767.2344 123657.8828 137919.0469 153204.8906
His/Arg/Arg/Val/Trp 238307.75 243353.6719 183022.0469 262209.25 0 333803.2813 280426 430193.2813 437168.2188 263497.9688 312022.2813 316053.4063
Histidine 23800000 48900000 45800000 49000000 65400000 36900000 44800000 51000000 40600000 43300000 54200000 42300000
Homo-L-arginine 214646.3281 454306.0625 437983.125 410677.625 559821.9375 14290.57031 331827.3438 343704.1563 301785.6875 81191.92969 108979.0391 92232.36719
hydroxyisovaleroyl carnitine 124656.6563 183864.6563 229415.7188 290012 360583.5625 339439.5313 239692.8125 180577.4063 259656.3125 232733.0625 346350.0938 242839.6719
Hydroxyprolyl-Tryptophan 128646.3906 124475.75 214859.4063 56160.82031 56380.36328 0 120663.1875 176993.2969 179242.7813 910065.5 1137378.25 935895.5625
Hypoxanthine 2750329.5 6097780 5061536 4964911.5 6264549 2010117.25 4158236.5 4668788 2737666 5889594.5 7461347.5 6086567
icos#3 1089094.125 1316884.875 329371.4375 967502.375 797662.4375 1007492.563 1332403 923176.6875 1244950 781850 950260.625 938874.5
Ile/Ala/Gly 146055.4531 416009.875 813468.125 205898 363282.8438 0 551261.75 1328404.125 798598.6875 453866.5 821187.375 544305.3125
Ile/Ala/Ser 160527.1094 466757.4375 476795.7813 165861.3125 304172.1875 0 365748.9063 451524.75 443923.3125 734027.25 888411.75 982677.125
Ile/Ala/Thr 97282.78125 235429.9531 349257.6563 128876.4766 177408.6406 0 267666.125 366700.3438 291318.75 48928.03906 75060.24219 42971.51953
Ile/Asp/Asp 24883.40039 90202.54688 105092.1484 38822.27734 81331.26563 0 92021.61719 117220.4922 58553.99219 1380132.875 1787456.25 1623275.25
Ile/Cys/Gly 122694.4609 131917.9688 147540.4844 245598.5313 154831.6563 352682 286896.25 178579.4688 190486.125 259082.9375 236479.2813 184201.7969
Ile/Gly/Gly 358945.1563 988504.5 1594205 480088.5625 842425.5 0 1157155.125 2340709.5 1474261.875 1654581.25 2834668.5 2261558
Ile/Gly/His 0 0 71220.25781 0 0 0 57878.21484 84797.82031 0 101869.3281 284268.5625 128960.2266
Ile/His/Pro 32833.91016 38224.16406 87561.96875 57577.89063 99285.60156 0 102575.1641 106937.6406 86779.01563 56609.13281 91827.21875 55791.79688
Ile/Ile/Ile/Ile 206274.6719 246839.6875 160390.25 193855.6563 175874.9688 192468.4844 239896.9531 216279.8125 266818.9688 261409.2813 277837.6563 245908.1719
Ile/Thr/Pro/Pro 0 0 0 32957.42969 53648.05469 0 0 0 0 134557.4219 206019.3438 203495.125
Ile/Trp/Trp/Trp/Trp 0 122752.4766 90606.96875 0 83647.92188 0 39858.49219 111295.9219 119405.9375 0 0 0
Inosine 92302.0625 142783.5313 118196.3828 120950.7656 109916.6875 0 111303.6875 144742.5469 96200.3125 278533.5938 272017.7813 198328.7813
Isoleucine 2306266.5 6797618.5 6149546 6713755.5 7931990.5 5263288 6051942 6974098 5480983 5795382.5 7620915 5229516.5
Isoleucyl-Alanine 56979.98828 132912.1563 106609.2266 195948.2813 257335.6719 390855.5 237492.1563 180865.5313 131394.25 188522.9844 240524.2813 179706.875
Isoleucyl-Arginine 361538.4375 432792.2188 1449695.25 408899.5938 355487.3438 0 1299045 2140774.5 1761909.75 782260.6875 1207081.875 804310.0625
Isoleucyl-Asparagine 299362.0938 746234.4375 1166712.625 317430.0938 691428.125 0 853276.3125 1644945.125 1160483.875 4117347.5 4992092 4509441
Isoleucyl-Lysine 1123504.625 3115365.25 4419116 1395124.75 1207004.25 0 3702667.5 5494546 3955764.5 942145.3125 1395297.25 1071661.625
Isoleucylproline 1642550.375 3344886.75 5597475.5 2027994.25 3033555 0 3342263 5373795.5 3436610.25 2163827.25 2832385.25 2511650.5
Isoleucyl-Serine 548455.75 1137114 1960605 572135.875 1033887.75 0 1306151 3107413.5 1473338 1857245.375 2513627 1993046.25
Isothipendyl 4186147 9909167 322063.0938 7674226.5 8813211 2887029.75 6562154.5 212262.2813 9664203 3564051.25 4090320.5 9885280
Isovalerylglutamic acid 89814.64844 208779.1563 174941.9219 118097.7969 156528.7969 0 229005.6719 253436.5625 176381.9844 1479611.25 1852621.25 1618213.25
Japonin 116752.875 219871.0469 237918.5469 168327.0938 204755.5781 0 188777 205811.5313 149673.5781 143854.2813 184674.6094 127990.9063
Kyotorphin 90812.50781 157297.0469 245899.8438 169100.5938 192041.125 0 242030.125 367252.375 252782.5 257725.8438 438087.9688 331775.0938
Lenticin 571537.75 810523.9375 755297.875 1530253.625 1784558.375 3034918.25 1854020.25 1310967.375 1143556.125 1611948.5 1804966 1320382.875
Leucine 2306266.5 6797618.5 6149546 6713755.5 7931990.5 5263288 4362831 5910491 4555292 5727300.5 7793018.5 5083094.5
Leucylproline 222823.8906 424200.6875 330041.7188 858879.3125 724189.4375 1178673.375 772976.1875 521402.5625 484564.875 689579.9375 818638.875 612156.0625
Levcromakalim 874520.3125 1703945.125 70782.5 1341621.25 4046375 518161.3125 1557566.875 22792.68555 2279693 977569 775266.0625 1871350.875
Lotaustralin 492920.125 1050537.25 1068760.625 1378990.375 1660819.625 917644.875 1019771.313 917647.125 744779.375 817326.0625 1061895.75 822759.125
Lys/Ala/Gly 85529.51563 158765.75 257141.8906 158033.1094 182339.9688 0 249115.8906 462714.625 346708.9063 273124.7813 434155.75 347072.1875
Lys/Gly/His 0 0 138106.1875 0 0 0 0 169507.125 102758.2188 212537.7344 261456.7188 252647.0625
Lys/Lys/Thr/Trp/Tyr 1943478.75 1512204.5 1860870.75 1895581.625 755559.4375 2585807.5 3306452.25 4132753.75 4744370 3230327.75 4100668.5 4166980.5
Lys/Met/Met/Val 0 0 0 0 0 0 0 0 0 268450.6563 340257.3438 351537.875
Lysine 16100000 27400000 28400000 21900000 27700000 1814942.625 23200000 25600000 21300000 17700000 20500000 17900000
LysoPC(16:0) 2936787 5681619.5 5412038 3908427.75 6721747.5 1441231.375 2493580.25 1658859.25 2349501 1962949.125 2528986.25 1747002.375
LysoPC(18:0) 3428881.75 8005636 6760333.5 6561564.5 7875308 3681895 3670598.5 2714570.25 3169202.5 3531186.25 3235399.25 3019665
Lysopine 96033.72656 132801.1875 168510.5469 126204.2344 160899.2344 86078.10156 194200.0781 183765.1875 167020.8438 155493.3125 225845.1406 159131.6875
Lysyl-Asparagine 4264951.5 7843563.5 11300000 4884102 7716157.5 36990.30469 8640986 10700000 8201089.5 1905402 2484255 1826155.5
Lysyl-Glycine 641116.4375 1350032.375 1492397.125 823593.125 1235817.75 40159.3125 1003032.813 1446938.375 975345.375 781706.3125 1109178.5 819106.125
Lysyl-Histidine 1219166.625 2424278 3569262.5 1378645 2269291.25 82658.71875 3099667.25 4116169 2919316.75 5245805 6673026 5547982.5
Lysyl-Phenylalanine 34787.70703 103685.4766 180566.3438 70593.25781 114782.7109 0 185749.875 306084.875 241419.8438 184449.4063 315244.4063 266997.3438
Lysyl-Proline 3210117.75 6890541.5 7897229 4269425 6348116 172442.8594 13600000 15200000 11400000 108000000 128000000 114000000
Lysyl-Serine 1080459.75 2216700.75 3195501.5 1448143.875 2239060.25 66044.67188 2724089.75 4112358.25 2863019 1838712 2112177.25 1687304.25
Lysyl-Threonine 701711.375 1089290.375 1744363 723378.875 986174 0 1466768.5 1810316.25 1510577.5 1506064.25 1955384.125 1470335.25
Lysyl-Tyrosine 153620.4375 327995.9688 603567.3125 253448.0938 345826.875 0 529574.4375 847997.875 640187.625 363226.0938 558652.625 406665.0313
Lysyl-Valine 599529.625 1164279.875 1188870.25 1044973.938 1341717.375 360462.1563 968226.0625 956001.8125 849057.625 786029.375 1172128.375 872386.5625
Magnoflorine 762998.875 1791591.375 1312849.375 1244764.625 1588893.25 1477130.875 1134134.875 1387849 1177469.75 1488262.75 1773010.875 1522032.375
Mannitol 78600000 126000000 12500000 64800000 79500000 50600000 83200000 3086208 135000000 91200000 102000000 188000000
Melanin 915421.4375 1192318.75 1489563.875 1461879.875 1465054.875 516272.2188 1045100.313 1054298.75 841333.9375 1281158.625 1754616.125 1420579.875
Met/Ala/Gly 287811.8125 221724.0625 300013.4688 806014.4375 131215.8906 1119991.125 724072.625 457510.0313 407931.5 667347 700392.25 562991.1875
Met/Met/Met 102587.4609 199687.2031 281854.2188 215600.2969 331382.9063 149879.0938 261094.4375 296027.2188 141460.8125 238197.8594 289369.75 150366.2969
Met/Thr/Thr/Ser 0 0 0 0 0 0 0 0 0 558792.0625 781659.125 564646
Methionine 1691014.125 4219059 3812545.75 4445995 5163029.5 4100104.75 4352192 5104667.5 3488778 4748654 7158647.5 4458554.5
Methyl 2-diazoacetamidohexonate 76978.07031 236544.6875 159542.875 319227.375 495266.0625 551027.625 277429.7188 275834.8438 201525.5156 316894.4688 286506.1875 237663.3438
Methyl -8'-oxo-6,8'-diapo-6-carotenoate 129553.3672 332066.5625 256235.5781 255026.2969 500734.0313 0 222193.7344 396554.7188 319832.5 160591.4688 319294.875 233415.3906
Monoethylhexyl phthalic acid 1847565.625 1700301.25 933334.4375 1036772.375 1166285.875 1340328.5 1636723.5 1873179 781360.125 1474575.875 679048.375 1059486.625
Montecristin 1313354.375 1769395.75 2141604.75 1564636.375 1889326.25 557066.0625 1681678.75 1704741.5 1506385.375 1509189.125 2103426 1834866
Muramic acid 501764.9375 973379.625 904857.9375 1055402.25 1310266 772783.375 835763.375 802857.75 748003.9375 875176.5625 895481.125 695290.5625
N-(1-Deoxy-1-fructosyl)proline 248541.25 611921.4375 631955.9375 481455.5 572636.4375 0 370091.9688 380607.125 331610.6875 622012.8125 800693.125 615422.9375
N-(1-Deoxy-1-fructosyl)threonine 149568.4844 417588.5938 474684.1563 190731.3906 391467.7813 0 297819.4063 302467.3438 265737.6563 394606.1563 604246.9375 419992.6875
N-(4-oxoglutaryl)-L-cysteinylglycine 0 0 0 0 49866.88281 0 37631.59375 67809.6875 19224.70703 1031228.938 1375264.625 1371499.25
N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 1342126 2664567.25 2996270.5 2599914.75 2561346.5 1754287.5 2007786.125 1966245.75 1744354.5 1718404.625 1653587 2204687.25
N-(eicosanoyl)-tetradecasphing-4-enine 611849.5 725240.9375 833049.0625 693135.875 1040555 364059.8438 674507.5625 725657.3125 691518.3125 949940.5625 868099.25 914290.5
N-(L-Arginino)succinate 150349.1875 362336.9063 282797.8438 383273.9375 467732.9063 159425.0625 258748.7188 228480.9219 226794.5938 216677.6719 243917.5938 244711.4375
N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine 277101.6563 281169.5 380374.25 371024.7813 346307.2813 214992.9219 510276.7188 530976.9375 408937.4375 469842 484069.5 472395.0313
N-(tetracosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 757404.125 1108799.875 1348213.75 1191504 1325457.75 812880.5 1457728.875 983703.5625 876395.5625 967853.0625 1093690.5 1041775.938
N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 22000000 38400000 42500000 41800000 43500000 29700000 32900000 36800000 31500000 31800000 35500000 37500000
N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 2080642.125 2866440.5 3521959 3344654 3557346 2335740 2388344.25 3358794.5 2631695.5 2291873 2916035 2680995
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 185076.8594 439441.6875 737395.625 196819.6719 439601.7188 0 566376.5 873678.25 637160.5625 322497.7813 498435.1563 337166.0625
N2-Fructopyranosylarginine 143372.6719 316872.9063 270059.4375 211357.6094 476394.875 0 155923.8594 191820.2188 131334.625 246990.3594 292344.8438 249951.375
N2-gamma-Glutamylglutamine 517544.9375 915059.6875 1389699.5 605184.6875 1057851.625 115200.0547 1136260.625 1578066.25 1105610.5 1225947.375 1403347.875 1308524.75
N2-Succinoylarginine 469412.75 1088750.625 2045093.5 606173.625 574074.75 0 1109364.125 2563461 1628632.125 921773.8125 1263003.625 1115627.25
N2-Succinyl-L-ornithine 783277.5 1487083.875 1687337.875 1022717.813 1805009.125 37147.91797 1666478.125 1650064.125 1324052 17400000 22100000 20500000
N5-acetyl-N5-hydroxy-L-ornithine 93775.00781 265294.1875 515607.8125 116873.2578 231051.9063 0 250118.4063 736709.0625 330040 439779.9688 491032.8125 382934.8438
N6,N6,N6-Trimethyl-L-lysine 3101577.5 5421337.5 6176390 5564338.5 6989108 1247813.75 5821588.5 5301515 4592961 4747058.5 6715972 4879519
N6-Acetyl-LL-2,6-diaminoheptanedioate 284237.8125 363500.9063 440519.0313 280466.4063 213702.0625 32521.21289 530710.125 460332.1875 485465.8438 5407220 7041162 6088991.5
N6-Acetyl-L-lysine 426673.1875 1578475 3370326.25 916644.6875 1287754.375 49684.78906 1226843.875 3134941.25 1584010.125 2969631.5 3444983.25 2512163.5
N6-Acetyl-N6-hydroxy-L-lysine 86481.09375 165088.5156 182197.3906 171470.2031 226318.8438 99011.03125 187857.8594 144636.1094 133828.7656 157188.0781 197717.9688 171346.9531
N-a-Acetylcitrulline 236839.1875 648025.625 1114211.875 295008.9063 443038.2188 28317.76758 618018.3125 1580730 699590.9375 1568749.125 1943355.125 1516437.125
N-Acetyl-beta-alanine 2468235.75 4494664 4055195.75 8455764 7777930 15200000 7665123 5746821.5 4876738 7342973 7802090 6113050.5
N-Acetyl-D-glucosamine 35596.45313 86655.85938 50534.18359 531850.4375 601767 762385.25 167479.1875 110476.0313 99399.32813 918578.125 1240575.5 988974.125
N-acetyl-L-2-aminoadipate(2-) 117104.5859 148452.6406 142695.375 644229.6875 768783.625 943498.125 357223.3125 235563.9219 205302.9375 1018768 1519326.25 1131176
N-Acetyllactosamine 224149.6406 326301.1875 340196.5938 320801.9688 462403.125 173720.5156 357224.5938 317665.75 263490.6875 307559.3438 394481.6563 330859.3125
N-Acetylleucine 88792.44531 94505.09375 110179.9219 162032.3281 167864.4688 243383.9063 139319.4219 110853.2578 100131.0469 141558.9063 175090.2969 121240.0781
N-acetyl-L-glutaminyl-L-glutamine amide 298059.875 526439.125 673406.125 346058.8125 546743.0625 0 601447 698352.5 553622.8125 616030.4375 754888 596241
N-Acetylputrescine 2291854.5 7173297 5810546.5 5351101.5 7952076 3590936.75 4066071.25 4180204.25 4126865 7033897 9268627 7010597.5
NADP 1058935.75 1716355.875 1451529.125 1042307.875 3277764 353208.5 1031131.938 1151318.375 980049.375 817493.9375 867724.125 957577.8125
Ne,Ne dimethyllysine 452503.9688 954961.25 1085123.875 791726.1875 1136183.75 117018.8984 839025.75 823990.75 693514.8125 192569.7188 272929.0938 204855.6875
Neuraminic acid 0 0 0 136187 195271.9531 75004.58594 0 0 0 0 0 0
Niacinamide 1999243.375 2050855.25 3282989 2330922 2183027.5 1608991.375 2015136.125 1981929.75 1331317.25 2781260.75 2614529.75 2187276.25
Nicotinamide ribotide 384138.2813 591632.9375 727657.0625 668973.375 876839.4375 273561.2188 544612.0625 684894.8125 429615.7188 784942.0625 904424.625 889640.625
N-methyl-L-glutamic Acid 74895.25781 130815.3984 81883.28906 574045.4375 754173.625 551892.125 102762.3984 81240.75 85616.59375 418999.5938 482170.375 474731.5938
Nopaline 68261.60156 133154.3438 183237.2969 86871.67188 176999.9688 0 130133.0078 182569.1719 100995.6953 0 0 0
notoamide E 1259107.625 1852575.5 1442513.25 1530963.5 1641775 1422862.625 830302.9375 612013.9375 882507.375 901246.6875 1066141.25 723943.0625
N-palmitoyl proline 1148302.5 1118108.75 983104.875 1232901.375 1097218.875 1081393.125 1191350.375 1036738.375 1264029.375 935148.3125 1163034.75 1058314
O-Phosphoethanolamine 1126788.375 1754033.625 1772110.5 1796663.125 1835611.25 695511.6875 1275529.75 1165873.75 1072234 2200710 2661826.5 2102657.25
Ophthalmic acid 457650.7813 861295.6875 973791.25 787053.625 1305255.875 270749.3125 989751 1111862.875 888436.9375 719358.875 938324.5 750611.1875
Ornithine 1703456.75 3054641.75 2710560.5 3105498.75 4788723 2573195.75 3146463.25 3108427.75 2392029.25 3015982.5 3691053.25 2908667.75
Ovalitenin A 0 95193.67188 146164.9219 0 113179.1328 0 93488.23438 237207.9688 113976.5234 88148.23438 97773.71875 97516.10938
Oxidized glutathione 1403691 1842542 1859277.75 2376333.75 3359226 3505851 1815538.75 1399014 1668712.5 954469.25 1015339 972338.3125
Palmitoylcarnitine 0 0 337513.6563 381222.7188 681053.75 264222.0313 779173.8125 869062.1875 841385 836308.25 1108556 864572.5625
PC(12:0/20:1) 9343892 11900000 12600000 9765343 10500000 3501514.5 9669806 9822662 9086522 7988060 9120087 8746552
PC(14:0/16:0) 3846151 6139139.5 5215147.5 3546393 4180758.75 1106973.375 4688248.5 4560264.5 4006176.25 2901148.75 2975848.25 3384211.25
PC(14:0/20:1) 33300000 59400000 61100000 56200000 69200000 16500000 49500000 54500000 45100000 49100000 58400000 56200000
PC(14:0/20:2) 54600000 69100000 73500000 73100000 75300000 42500000 63800000 61900000 58700000 65500000 79300000 69100000
PC(14:0/22:1) 24000000 27400000 30500000 28800000 31400000 21400000 26300000 27600000 26000000 28800000 34100000 30400000
PC(14:0/22:4) 16200000 21000000 22400000 21600000 23500000 12100000 18100000 18200000 17600000 22700000 27300000 22500000
PC(14:1/15:0) 841024.1875 865843 935835.1875 723078.8125 840046.25 779244.4375 792506.8125 832856.625 726371.1875 636422.25 679143 571485.6875
PC(16:0/16:0) 9375524 15900000 20000000 13000000 18900000 3457549.25 17600000 19000000 14300000 12900000 15700000 15800000
PC(16:0/22:4) 7267136.5 9053191 9739055 9700907 10800000 6019551.5 8462290 8625106 7929562.5 9315431 11000000 10000000
PC(16:0/22:5) 8360712 11800000 11900000 11400000 13500000 4830683 9968798 10400000 9644404 12600000 14300000 12600000
PC(16:0/22:6) 6908830.5 8476396 10100000 10000000 10900000 5165451 7636012.5 8519151 7549507.5 9056576 10100000 10100000
PC(17:0/12:0) 787287.5 1085866.125 1217344.625 1142725.5 1077411 1018536 1120918.375 1211468.25 857988.3125 1091226.625 1096443.375 1064056.875
PC(18:0/22:5) 1882373.5 2312235.75 2303143.75 2597897.75 2863496.5 1482588 2516845.25 2084289.625 2106709.5 2345339 2637953 2887042
PC(18:0/22:6) 2646240.5 3375132 3503491.25 3719054.75 4081059.5 2252867.75 2862480.5 3353080.25 2915367.75 2969602.75 3707386.25 3737576.25
PC(18:1/18:1) 26300000 30600000 31700000 32900000 35400000 22300000 28100000 28900000 27100000 28000000 32900000 30200000
PC(35:6) 2265494.25 3182580 2795962.5 2570668.75 2953466.25 1823149.75 2929655.25 2420814 2782364.75 3015512 2567821.5 2779907.5
PC(MonoMe(11,3)/MonoMe(11,3)) 3612103 4527966.5 4795047 5007491.5 5572637.5 4051762.75 4535842.5 4534527 4136731 4790992.5 5383019 5213816
PE(14:0/18:0) 305933.9688 712892.25 673458.4375 440280.2188 437783.7813 119696.6563 560681.375 546201.375 538417.125 321153.375 470458.5625 425655.8438
PE(14:0/20:1) 8566706 9630316 9496151 8122516.5 9340981 5243132.5 8672894 9165290 9034723 8246334.5 9489657 8505163
PE(14:0/20:3) 1503078.875 1542605.5 1660760.375 1572290.375 1622633.625 542458.875 1651598.375 1364266 1309706.875 1220281.5 1469142.125 1277941.5
PE(14:0/22:5) 2255233 2310984.75 2408167.5 2086228.625 2372987.5 590873.1875 2599169 2413708.75 2100856.5 2677091.25 2764508.75 2370569.25
PE(15:0/20:0) 11000000 16100000 19300000 13000000 18900000 2444208.5 16700000 18200000 14600000 12300000 16900000 14600000
PE(15:0/22:1) 36800000 54100000 59000000 56200000 69200000 15400000 49000000 53100000 45100000 48700000 61400000 54200000
PE(15:0/22:2) 11000000 17900000 19400000 18400000 19800000 6509553.5 16000000 16200000 14000000 14800000 17800000 18200000
PE(16:0(9Cp)/16:0(9Cp)) 6967559.5 7425181 8519085 7408994.5 7464114 3353757.25 8062464 7408745.5 7615214.5 6454594.5 6656711.5 6819036
PE(16:0/22:1) 3193115 4158516.5 4488155 3761734 4036448 2083204.25 3821229.5 3494804 2892874.25 3886671.5 4116490.75 3641696.75
PE(18:1/14:0) 311748.1875 410875.25 446885.1875 384952.375 332210.0938 78127.10938 419484.6563 388970.8125 452555.6563 282185.4375 307780.0625 307681.9688
PE(19:0) 3024442.25 5673245.5 6697548.5 4111584.5 8640910 2583849.25 2377500 2533959.5 2074136 1688550.75 2510113 1614394.375
PE(20:4/P-18:1) 1385608 1463665.5 1312421.375 1684524.375 1716709.625 2213213.75 1423977.75 1334755 1457214.75 1780928.625 1836374.75 1406264
PE(37:1) 133000000 169000000 174000000 164000000 174000000 77600000 145000000 151000000 137000000 158000000 191000000 171000000
PE(39:1) 9367969 14000000 14800000 13800000 17300000 6171142 12800000 14400000 11900000 12600000 15200000 14500000
PE(39:2) 6803807 10700000 11300000 10700000 13600000 5234458.5 10100000 10500000 9083168 8682855 11400000 9191728
PE(O-18:1/20:4) 2350320.75 1985649.75 1980738.875 2518135 2712299.5 3775253.75 2259308.75 1928365.75 2069841.5 2376442.75 2154491.25 2155486.5
PG(16:0/22:6) 286487.3438 216491.6875 296590.25 235018.3906 276181.8125 150886.5781 262970.5625 281977.3125 246335.4688 276259.2188 252745.8438 228545.9688
Phe/Asp/His 0 66139.72656 120987 0 52706.77344 0 77855.28906 132987.5 46230.36719 1269873.625 1419382 1481404.375
Phe/Ile/Lys/Lys/Lys 3046243.75 2886770 2936477.75 4022825.25 3971200 3054046 3524932 2593737 3335039.25 2885192.5 2636966 2406533.75
phenyl sulfoxide 663448.4375 1087195.25 1048641.875 1405991.5 1175461.25 1478553 1278637 1112275.375 1029201.313 1808872.25 2134457 1789962.625
Phenylacetaldehyde 8421283 15400000 1545262.375 12400000 13300000 6251080 11200000 2090718.625 19000000 6247286 6588752 17900000
Phenylalanine 1330034.25 3243630.25 2652995 3161086.25 3833460.5 1663475.125 3014598.75 3605106.75 2441264.5 2851057 3925519 2600291
Phenylalanyl-Arginine 0 37605.27344 90892.67969 36306.375 43976.79688 0 71488.17969 103079.7109 85626.05469 97959.49219 135163.7656 149601.5625
Phenylalanyl-Asparagine 65671.3125 200778.625 379750.875 119615.2266 217418.1094 0 173503.8594 731318 246385.9531 606419.1875 846914 548874.5
Phosphonoacetaldehyde 456707.8438 829838.9375 854113.75 767465.3125 772377.125 130879.9375 344481.9688 428708.8125 419477.2813 779091.5 898161.0625 693137.3125
Phosphorylcholine 172000000 286000000 316000000 272000000 335000000 34200000 132000000 125000000 121000000 257000000 326000000 234000000
Picolinamide 647040.5625 1223983 1227798.25 1237588 1345428.25 643157.9375 1032577.125 1049978.875 887462.25 1071012.625 1318317.625 1200200
Pipecolic acid 3495512.75 6860114.5 6296490.5 8088969 6574656.5 2204535.5 8497224 4291147.5 6083583.5 11200000 15200000 9827173
Piperidine 118124.6406 270126.2188 231295.875 231264.9844 277903.5625 120936.5391 214178.6406 319940.375 247236.1563 311153.0313 413595.7188 286534.75
platensimycin 160529.8438 193953.2969 248659.7656 262808.8438 258820.625 0 507471.5313 517790.4688 499173.9688 848316.1875 1090957 905380.125
Ponatinib 0 226964.2031 376929.875 73021.625 295580.2188 0 232965.2188 453899.0313 257920.4531 576447.4375 702888.1875 611218.4375
Pro/Arg/His 168640.6406 217072.9688 184773.9688 183302.7969 210370.5156 170542.8438 180528.125 160549.5 140176.3594 152910.1406 142267.5781 141670.9375
Proclavaminic acid 2051432 4423222 7637505 2739663.75 3156219 67380.21094 5163631.5 6842209.5 4845357 4413200.5 6053764 4670610.5
Proline 7029515 14400000 13600000 19800000 11800000 24800000 18900000 16700000 13100000 33500000 49100000 28300000
Proline betaine 229280.7813 321083.7813 372914.5 580025.1875 622085.75 1080425.375 747100.5 491100.75 546544.5625 608517.875 738282.5 583918.1875
Prolyl-Arginine 763787.25 1693420 2370764.5 964581.5625 1490507.875 0 1857224.125 2772172 1868955.25 1722123 2035035 1895829.125
Prolyl-Histidine 1131297.75 2377308.5 2865078.25 1203947.875 2314627.25 0 2119943 2881102.25 2138172.75 4188247.5 5868518 5066910.5
Propionylcarnitine 112603.9453 184686.4375 193236.2656 237268.9219 246123.0469 313606.3438 264611.125 188876.5156 149241.3438 236209.7188 209614.5938 186128.5313
PS(16:0/18:0) 4699633 6856110 7906067.5 6007186.5 6815205 1702438.875 6613416.5 7108037.5 6028827 6324435.5 8133100.5 7327322.5
PS(16:0/18:1) 575148.5625 741633.25 615015.9375 538830.4375 569275.25 85778.3125 999933.5 877189.5625 971608.6875 787036.1875 731611.9375 666351.25
PS(16:0/18:2) 1811271.375 2575144 2523652.5 1876450 2439273.25 388031.8438 2263177.75 2267495 2338113.75 1791760.75 1740255.875 1832157.875
PS(16:0/20:4) 215660.6875 238964.5781 216252.375 238786.8125 210288.375 97770.42969 324006.5625 286725.6563 295912.9375 323025.6563 293021.9063 232931.9844
PS(16:0/22:2) 1403891.125 2234040 2318794.25 2129808.75 2504194 820010 2175851.25 1993371.625 1882059.125 2146731.25 2747247.75 2151055.5
PS(16:1/22:0) 482780.0313 586058.0625 640649.1875 629495.0625 726814.75 262624.875 606017.4375 696289.4375 570676.5 701619.75 713309.8125 665692.125
PS(18:0/18:0) 7129830.5 10000000 11300000 9909824 12000000 3360455.25 9952788 10900000 10100000 10000000 11800000 10600000
PS(18:0/18:1) 1000339.5 1314947.75 1142758.875 981436.3125 1099715 378937.5625 1639975 1611886.375 1669631 1557477.125 1670151.625 1460877.5
PS(18:0/18:2) 10200000 12300000 14400000 12500000 13300000 5481735 12100000 12700000 11600000 11600000 13100000 12700000
PS(18:0/20:4) 807953.0625 939990 990294.4375 892371.4375 979746.125 711608.875 1366649.5 1179380 1233067.25 913942.8125 1491617.625 1183720.625
PS(52:0) 657338.3125 797538.75 950930.1875 695321.3125 1095970.125 191090.9063 927520.25 955752.9375 773934.8125 645999.5625 747479.6875 539150.1875
psicoselysine 235499.0469 519255.5625 457192.0313 341436.625 780818.8125 153425.7656 336372.3438 525815.125 328920.0313 579135.5625 661035.5 586463.4375
Pyridoxal 53594.4375 173127.7031 131064.0469 161553.6094 315303.0313 94430.30469 166580.8594 150180.25 150476.1406 226108.7969 252538.3281 230194.2188
Pyroglutamic acid 628431.0625 685980.9375 649803.625 1351356.875 1410435.875 2396516.25 2064877.75 1651230.75 1617154.375 2059605.125 2740363.5 1793065.75
quinocarcin 106183.4375 225879.2344 251587.4375 191051.2344 227601.2656 0 193787.9844 188600.375 174208.1094 149092.7656 176309.7813 125318.9688
Rhamnose 46200000 78000000 4882488.5 61600000 64200000 29800000 61700000 2102851 97500000 33400000 30900000 81300000
Serine 2914205.5 5085860.5 5528813.5 5367056.5 5785971 4501506 5191902.5 5253839 4137655 3805407.25 6152397.5 4093403.5
Serylarginine 245767.4688 558741.0625 974225.3125 328109.7813 648931.6875 0 774675.3125 1881502.125 1112556.25 730423.0625 1000464.25 768397.3125
Slaframine 371010.125 465280.0625 410507.9688 1048876.25 934713.6875 1520122.625 1146292.625 739153.3125 693222 728321.625 1201699.125 1046062.5
SM(d16:0/20:0) 691717.75 849089.4375 1109074 1021940.125 1164955.625 1310787 1428693.25 1604817.375 1274556.75 2734457.75 3500727.5 2754396.75
SM(d16:1/22:0) 981878.4375 1297659.625 1462017.25 1209659.25 1506228.625 888550.75 1577069.75 1507898.125 1459460.25 1567877.75 2064252.375 1624325.875
SM(d16:1/24:0) 4327623.5 6024014 6720467 5617205.5 6396452 3913367.5 8345328 8341156.5 6716190.5 8196747 9521761 8330397
SM(d18:1/14:0) 2086455 2936026.25 3609758 4363955 4251632 2607725.5 2989332.75 2682892.25 3325270.75 2790760.25 3002224 3244493.5
SM(d18:1/18:0) 2691208 4386904.5 4467745 4191977.25 5330326 3304848 5142100.5 4692317 4003544 5145487.5 5338543 6109790
SM(d18:1/20:1) 441582.6563 572677.3125 722023.5625 739187.25 813676.9375 583695.5 807756.4375 741582.125 641052.8125 809280.375 906839.625 822615.4375
SM(d18:1/23:0) 955396.0625 1363720.625 1579654.875 1190224.75 1349773.625 982889.0625 1797434.25 1727945.625 1620688.625 1941903.875 2205368.25 1778200.375
SM(d18:1/24:0) 9243303 12300000 14300000 12000000 10900000 8188683.5 18300000 17500000 15900000 17500000 20000000 16700000
SM(d18:1/26:0) 366434.4063 526173.375 572329.625 501877.875 414887.5313 288961.9063 617956.875 642908.9375 697135.875 713758.4375 728944.3125 594307.3125
SM(d18:1/26:1) 544496.75 679011.0625 833534.9375 708654.5625 869818 421324.5938 978820.0625 1013243.063 818139.8125 1008599.313 1253153.75 873670.625
SM(d18:2/18:0) 1338768.25 1971087.75 2069313.125 2241566 2176108.5 1448117.25 1992440.625 2264358.75 1591780.375 1639709.5 2190093.5 2476622.75
SM(d18:2/22:0) 2082427.125 2952906.75 3230829.25 2787226.75 2844489.5 1676762.25 3471140 3013743.25 2867018.75 3496072.75 4004312.75 3672174.25
SM(d18:2/23:0) 908208.9375 1028961.563 1111710.875 1012346.313 1057435.25 641402.375 1383899.5 1171135 1070547.625 1437818.375 1380676.375 1200136.25
SM(d18:2/24:0) 14700000 19200000 21400000 17200000 19900000 11300000 25300000 21600000 20200000 27500000 28000000 24100000
SM(d18:2/25:0) 285404.9375 360433.875 454160.75 335757.0313 374351.1875 254276.875 514598.75 578156.4375 401425.6875 484532.1875 559403.375 421390.4063
SM(d42:3) 3360943 4002689 4379148.5 3797455.5 3801283.75 2253479 5440724.5 4635488.5 4605264 6216179 5659604 5272084.5
sn-glycero-3-Phosphoethanolamine 50874.32813 108235.9688 91013.92969 170930.8125 158854.1875 227982.5625 124679.6016 105157.8125 79567.92188 350422.375 391570.5313 284998.75
Stearoylcarnitine 321666.0625 0 504963 559220.5 522470.9375 828563.875 1100095.75 1466751.5 728056.8125 1720380.625 1877398.25 1540578.875
Styrene Oxide 1764793 3246437.75 913325.875 3021846.75 3021328.5 1706152.625 3176729 1239211.75 4852211 2484655 2550045.75 3284982.5
Succinyladenosine 593632.375 902548.1875 1000799.688 670922.5625 798139.5 158938.3438 759970.75 632277.0625 585851.125 410872.5938 590604.9375 429038.0625
Sulfinpyrazone sulfide 677587.125 951925.375 1017035.813 846103.9375 1142184.25 112713.25 967543.8125 752927.1875 735908.9375 509431.7813 577611.25 548925.375
Temurin 71484.125 248487.5469 183321.9531 116084.2188 229506.7031 0 130586.8203 141130.7656 94892.9375 360036.1563 467942.25 305298.875
Tetraethylene glycol 1109588 564275.1875 826268.1875 722369.6875 289497.5625 817355.75 641323.375 388474.125 994367.8125 669636.875 626214.125 664843.8125
Thr/Ala/Pro 410963.875 770261.9375 892477.5625 507100.0625 764400.5625 0 1538741.25 1774043 1449369 12000000 14500000 12600000
Thr/Ala/Ser 22067.2832 53584.5625 73526.61719 25208.16602 76891.92969 0 85499.98438 111893.9219 65164.73047 0 55472.29688 32006.04883
Thr/Thr/Ala 72061.50781 108338.375 161494.125 74611.14063 106979.7813 0 150536 146687.6719 117204.3125 115238.6094 163012.4063 141235.2188
Thr/Trp/Cys 87832.90625 192467.5469 177537.8281 159791.0156 234265.375 104621.9375 152788.7813 175323.6563 140409.375 160891.2969 256977.5781 186283.4688
Thr/Trp/Pro 60288.45313 143660.1563 177329.5156 119155.2734 174037.7656 42804.33594 137845.0313 356740.7188 181833.1094 2037701.375 2372187.75 2391358.25
Threoninyl-Alanine 122754.3438 222438.4688 238237.9063 174699.9375 270185.5 10108.72949 179596.2188 200050.9688 160665.3594 129140.5469 151927.8281 141678.8438
Threoninyl-Arginine 177861.0625 307991.2813 598153.5 191099.0156 297116.3125 0 439422.3438 800025.25 594225.3125 262612.25 354850.5313 303795.1875
Threoninyl-Tryptophan 0 0 0 0 0 0 0 0 0 901215.125 915670.3125 1040840.063
Threoninyl-Tyrosine 49321.38672 68745.66406 100830.8594 40529.29297 64879.25 0 114823.2109 215314.4219 154436.1406 344653.875 348589.9375 328429.5
Tributyl phosphate 839293.0625 1263769.25 0 777354.0625 722519.4375 405623.6563 956692.75 814053.5 0 812286.875 0 715280.125
Tryptophan 516712.25 1343087.875 1019572.5 1472454.5 1716825.75 1433549.5 1580540.5 1373094.75 1162040 1682360.125 2178861.5 1599331
Tryptophyl-Asparagine 165481.3438 457125.5 749500.625 283226.5313 455067.5625 62506.25781 404439.6875 1086585.375 678814.8125 854540.8125 956107.5 1033267.563
Tyrosine 2372974.5 6209251.5 5273481 6259801.5 12400000 5167846.5 5572601 5734034.5 4721542 3805745.75 4867914.5 3975435.75
Ureidosuccinic acid 458551.8438 924667.25 752260.625 885851.125 1051392.5 59072.21484 783332.25 424770.3438 494490.125 744509.625 1123414.875 838033.75
Val/Asp/His 28696.72656 51236.72656 106701.4375 38398.03906 38764.80859 0 57281.62109 123697.9609 100085.7031 829624 1073425.75 859607
Valclavam 0 0 0 0 0 0 0 34536.41016 0 462184.6875 518666.625 491639.4375
Valine 4010064.25 6132599.5 7461004 6383930 5504687.5 3542982 6629984.5 7036102 6746710.5 8697564 12100000 8821316
Valyl-Arginine 1029150.5 2345494.25 4263027.5 1149330.625 2356237.5 0 3872948 6156224 3992400.75 1126828.125 1810826.875 1351027.125
Valyl-Valine 0 298685.5625 341127.875 0 448612.3125 0 45886.03906 490703.125 413115.75 401411.625 498848.0938 516907.125
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 148492.2344 561972.125 497245.1563 512614.4375 800100.125 583683 297020.125 473599.0938 353102 645503.8125 756252.625 656405.875
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
4-Hydroxy-2-butynal 13.87136046 84.02102584 C02648 0 0 QAPQYLWHUDXNHY-UHFFFAOYSA-N
3-Butynoate 7.86560001 84.0211347 C06144 0 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N
Piperidine 10.91197164 85.08907336 C01746 HMDB0034301 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N
Alanine 14.68376275 89.04766371 C00133_C00041 HMDB00161_HMDB0001310_HMDB0062251_HMDB0000161_HMDB01310 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N
Dimethylethanolamine 17.23181808 89.08402689 C04308 HMDB0032231 0 UEEJHVSXFDXPFK-UHFFFAOYSA-N
2,4-pentadienoic acid 13.91838438 98.03669823 0 0 LMFA01030099_LMFA01031018 SDVVLIIVFBKBMG-UHFFFAOYSA-N
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.38063428 98.08444028 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N
Dimethylglycine 13.98311518 103.0632962 C01026 HMDB00092_HMDB0000092 0 FFDGPVCHZBVARC-UHFFFAOYSA-N
gamma-Aminobutyric acid 15.43394406 103.0633197 C00334 HMDB00112_HMDB0000112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N
Choline 20.01806058 103.0996923 C00114 HMDB00097_HMDB0000097 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N
Serine 15.69588554 105.0426007 C00716_C00740_C00065 HMDB0000187_HMDB0062263_HMDB03406_HMDB0003406_HMDB00187 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N
Brunfelsamidine 16.12770651 109.0640252 C10133 0 0 QLILMARGWDFNHA-UHFFFAOYSA-N
Dap 11.69183039 109.0640503 0 0 0 VHNQIURBCCNWDN-UHFFFAOYSA-N
Creatinine 9.814863633 113.0588576 C00791 HMDB00562_HMDB0000562 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N
Proline 12.79259015 115.0633383 C00148_C00763 HMDB0003411_HMDB0000162_HMDB00162_HMDB03411 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N
Glutarate semialdehyde 13.87134787 116.0472603 C03273 HMDB12233_HMDB0012233 LMFA01060161 VBKPPDYGFUZOAJ-UHFFFAOYSA-N
Valine 12.47150449 117.0790066 C16436_C00183_C06417 HMDB0000883_HMDB00883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N
5-Aminopentanoic acid 11.35201374 117.0790106 C00431 HMDB03355_HMDB0003355 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N
Benzofuran 7.896966702 118.0418878 C14512 HMDB0032929 0 IANQTJSKSUMEQM-UHFFFAOYSA-N
Styrene Oxide 7.02382505 120.0573554 C02083 HMDB0062765 0 AWMVMTVKBNGEAK-UHFFFAOYSA-N
Phenylacetaldehyde 7.727948507 120.0573871 C00601 HMDB06236_HMDB0006236 0 DTUQWGWMVIHBKE-UHFFFAOYSA-N
Picolinamide 13.94837129 122.0478539 C01950 0 0 IBBMAWULFFBRKK-UHFFFAOYSA-N
Niacinamide 7.953337837 122.0480168 C00153 HMDB0001406_HMDB01406 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N
Phosphonoacetaldehyde 14.85804647 123.9923927 C03167 0 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N
Aminohydroquinone 16.15407037 125.0476342 C14604 0 0 SBXKRBZKPQBLOD-UHFFFAOYSA-N
Dihydrothymine 14.75146245 128.0585695 C00906 HMDB00079_HMDB0000079 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N
Pyroglutamic acid 9.912702295 129.0426092 C02237_C01879 HMDB0060262_HMDB0000805_HMDB00267_HMDB0000267 0 ODHCTXKNWHHXJC-VKHMYHEASA-N
Pipecolic acid 12.45325516 129.0789955 C00408 HMDB0062767_HMDB0000070_HMDB0000716_HMDB00716_HMDB0005960_HMDB05960 0 HXEACLLIILLPRG-UHFFFAOYSA-N
3-Methyl-2-oxovaleric acid 11.38361244 130.0629937 C03465_C00671_C06008 HMDB00491_HMDB0000491 LMFA01020280_LMFA01020275 JVQYSWDUAOAHFM-UHFFFAOYSA-N
N-Acetylputrescine 19.09665157 130.110651 C02714 HMDB0002064_HMDB0060268_HMDB02064 0 KLZGKIDSEJWEDW-UHFFFAOYSA-N
N-Acetyl-beta-alanine 14.38744766 131.0583132 C01073 HMDB0061880 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N
Creatine 14.6280629 131.0694868 C00300 HMDB0000064_HMDB00064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N
Leucine 11.043203 131.0946416 C01570_C00123_C16439 HMDB0062203_HMDB0013773_HMDB00687_HMDB0000687 LMFA01100048 ROHFNLRQFUQHCH-YFKPBYRVSA-N
Isoleucine 11.38372202 131.0946431 C06418_C00407 HMDB0000557_HMDB00557_HMDB0000172_HMDB00172_HMDB0033923 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N
Asparagine 15.19744545 132.0534908 C01905_C00152 HMDB0033780_HMDB00168_HMDB0000168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N
Ornithine 22.11478772 132.089906 C01602_C00077_C00515 HMDB0003374_HMDB00214_HMDB0000214_HMDB03374 LMFA01100057 AHLPHDHHMVZTML-BYPYZUCNSA-N
3-nitro-2-pentanol 8.210023452 133.0739334 0 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N
Adenine 9.707914318 135.0545022 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N
Allopurinol 15.12808889 136.0385001 D00224 HMDB0014581 0 OFCNXPDARWKPPY-UHFFFAOYSA-N
Hypoxanthine 10.20061206 136.0385465 C00262 HMDB00157_HMDB0000157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N
Apiitol 10.25566513 136.0735416 C01569 0 0 BMQXZMXWGQFPBC-UHFFFAOYSA-N
O-Phosphoethanolamine 15.81357653 141.0191661 C00346 HMDB00224_HMDB0000224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N
1,2-dihydroxyethylphosphonate 3.928644435 142.0035922 0 0 0 JDBGBZHVBYODFB-UHFFFAOYSA-M
Proline betaine 10.70413325 143.0946721 C10172 HMDB04827_HMDB0004827 0 CMUNUTVVOOHQPW-LURJTMIESA-N
4-Acetamidobutanoic acid 12.43913329 145.0739191 C02946 HMDB03681_HMDB0003681 0 UZTFMUBKZQVKLK-UHFFFAOYSA-N
2-Aminoheptanoate 13.37106908 145.1103056 0 HMDB0094649 LMFA01100013_LMFA01100015_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N
Glutamine 15.00913109 146.0691396 C00819_C00064 HMDB03423_HMDB0000641_HMDB0003423_HMDB00641 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N
Lysine 22.81825007 146.1055215 C00739_C00047 HMDB0142894_HMDB0062809_HMDB03405_HMDB0000182_HMDB00182_HMDB0003405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N
Glutamic acid 14.4142727 147.0531667 C00025_C00302_C00217 HMDB0003339_HMDB0000148_HMDB00148_HMDB0060475_HMDB03339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
(R) 2,3-Dihydroxy-3-methylvalerate 6.93977777 148.0735694 C06007_C04104 HMDB0012140_HMDB12140 LMFA01050452_LMFA01050469 PDGXJDXVGMHUIR-UJURSFKZSA-N
Methionine 11.57130845 149.0511075 C01733_C00855_C00073 HMDB0000696_HMDB0033951_HMDB00696 0 FFEARJCKVFRZRR-BYPYZUCNSA-N
2-Hydroxyadenine 16.37087883 151.0494093 0 HMDB00403_HMDB0000403 0 DRAVOWXCEBXPTN-UHFFFAOYSA-N
Guanine 12.33790986 151.0494488 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N
Arabitol 12.93258133 152.0685578 C01904_C00379_C00474 HMDB02917_HMDB00568_HMDB00508 0 HEBKCHPVOIAQTA-UHFFFAOYSA-N
Histidine 14.61616507 155.0695034 C06419_C00135 HMDB0000177_HMDB00177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N
3-Methylcrotonylglycine 14.59795552 157.0742453 0 HMDB00459_HMDB0000459 0 PFWQSHXPNKRLIV-UHFFFAOYSA-N
5-Acetamidovalerate 12.2418918 159.0895581 C03087 HMDB12175_HMDB0012175 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N
DL-2-Aminooctanoic acid 13.30206206 159.1259827 0 HMDB0000991_HMDB00991 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N
Carnitinamide 22.28450928 160.1208602 C02290 0 0 KWIXGIMKELMNGH-ZCFIWIBFSA-O
Aminoadipic acid 15.23925305 161.0687679 C00956 HMDB00510_HMDB0000510 LMFA01170098 OYIFNHCXNCRBQI-UHFFFAOYSA-N
N-methyl-L-glutamic Acid 16.02485227 161.0688016 C01046 HMDB0062660 0 XLBVNMSMFQMKEY-BYPYZUCNSA-N
Acetylhomoserine 11.22555154 161.0688429 C01077_C05700 HMDB0029423 0 FCXZBWSIAGGPCB-UHFFFAOYSA-N
Carnitine 13.28313797 161.10528 C00318_C00487_C15025 HMDB00062_HMDB0000062_HMDB0062634_HMDB0062496 0 PHIQHXFUZVPYII-ZCFIWIBFSA-N
3-Ethylmalate 12.24385093 162.0529165 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N
Rhamnose 7.876173203 164.0685256 C00507 HMDB0000849_HMDB00849 0 SHZGCJCMOBCMKK-JFNONXLTSA-N
Phenylalanine 10.22394927 165.0790607 C02265_C00079 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
1-Deoxy-D-glucitol 10.21863047 166.0837129 0 HMDB0041500 LMFA05000598 SKCKOFZKJLZSFA-UHFFFAOYSA-N
3-deoxy-D-galactose 12.0635194 166.0842186 0 0 0 KDSPLKNONIUZSZ-HSUXUTPPSA-N
Pyridoxal 8.111895803 167.0582268 C00250 HMDB0001545_HMDB01545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N
1-Methylhistidine 12.84736294 169.0850864 C01152 HMDB00001_HMDB0000001 0 BRMWTNUJHUMWMS-LURJTMIESA-N
Glycylproline 12.23861288 172.0848684 0 HMDB0000721_HMDB00721 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N
2-Oxoarginine 14.15035564 173.0801334 C03771 HMDB0004225_HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N
N-Acetylleucine 11.83560828 173.1052905 C02710 HMDB11756_HMDB0011756 0 WXNXCEHXYPACJF-ZETCQYMHSA-N
Arginine 23.85788648 174.1117065 C00792_C00062 HMDB0062762_HMDB0000517_HMDB0003416_HMDB00517_HMDB03416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N
Ne,Ne dimethyllysine 21.28923125 174.1368317 C05545 _C05545 HMDB0013287_HMDB13287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N
Citrulline 15.86048931 175.0957202 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N
D-desosamine 12.68265285 175.1209337 0 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O
Ureidosuccinic acid 16.26096644 176.0431281 C00438 HMDB00828_HMDB0000828 0 HLKXYZVTANABHZ-REOHCLBHSA-N
Alanyl-Serine 11.44002949 176.079377 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate 12.63950461 177.0638996 0 0 0 BWCRWWBHRAOURT-VYOXQMNSSA-M
Glucosamine 14.72161061 179.079576 C00329 HMDB01514_HMDB0001514 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N
Tyrosine 12.92710198 181.0739971 C06420_C00082_C01536 HMDB0000158_HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
2-amino-2-deoxy-D-mannitol 11.36704999 181.0951481 0 0 0 FQORWEQXRQVPBZ-KVTDHHQDSA-O
Mannitol 13.90290084 182.0791238 C00392 HMDB0000765_HMDB00765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
Phosphorylcholine 14.86215537 183.0660659 C00588 HMDB0001565_HMDB01565 0 YHHSONZFOIEMCP-UHFFFAOYSA-O
3-Isopropenyl-6-oxoheptanoate 4.007981492 184.110296 C11419_C11405 0 LMFA01060179_LMFA01060180 NJOIWWRMLFSDTM-SECBINFHSA-M
Alanyl-Proline 11.3042186 186.1005254 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N
8-Amino-7-oxononanoate 11.78314473 187.120982 C01092 0 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N
N6-Acetyl-L-lysine 7.983741692 188.1160425 C02727 HMDB0000206_HMDB00206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N
Glycylleucine 12.89443184 188.1161829 C02155 HMDB0000759_HMDB00759 0 DKEXFJVMVGETOO-LURJTMIESA-N
Homo-L-arginine 22.48584267 188.1274703 C01924 HMDB0000670_HMDB00670 0 QUOGESRFPZDMMT-YFKPBYRVSA-N
N6,N6,N6-Trimethyl-L-lysine 21.59949103 188.1525722 C03793 HMDB0001325_HMDB01325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N
2-{[1-(R)-Carboxyethyl]amino}pentanoate 8.958492533 189.1001804 C06326 0 0 AMDDRMIFTJHJGD-RITPCOANSA-N
Threoninyl-Alanine 22.79792605 190.0952262 0 HMDB0029054 0 VPZKQTYZIVOJDV-UHFFFAOYSA-N
N5-acetyl-N5-hydroxy-L-ornithine 11.00208842 190.0954867 0 0 0 LUZHSHCYVQASCO-UHFFFAOYSA-N
Tetraethylene glycol 5.18962652 194.1148551 0 HMDB0094708 0 UWHCKJMYHZGTIT-UHFFFAOYSA-N
2-Amino-2-deoxy-D-gluconate 16.9866481 195.0744485 C03752 0 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N
phenyl sulfoxide 17.02731832 202.0454532 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N
Proclavaminic acid 12.55026658 202.0954904 C06658 0 0 NMCINKPVAOXDJH-VDTYLAMSSA-N
Isoleucyl-Alanine 12.81217589 202.1318646 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
Arg-OEt 21.36856497 202.1430629 C01404 0 0 AKGWUHIOEVNNPC-LURJTMIESA-N
N-acetyl-L-2-aminoadipate(2-) 11.96072277 203.0795187 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N
Alanyl-Asparagine 12.72348035 203.0906825 0 HMDB0028682 0 CCUAQNUWXLYFRA-UHFFFAOYSA-N
Acetylcarnitine 11.05615914 203.1159301 C02571 HMDB0000201_HMDB00201 LMFA07070060_LMFA07070049_LMFA07070050 RDHQFKQIGNGIED-MRVPVSSYSA-N
Lysyl-Glycine 16.73513895 203.1271356 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
beta-aspartyl-L-alanine 15.922638 204.0746684 0 HMDB11162_HMDB0011162 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N
Tryptophan 11.62663145 204.0899281 C00806_C00078_C00525 HMDB13609_HMDB0013609_HMDB0030396_HMDB0000929_HMDB00929 0 QIVBCDIJIAJPQS-VIFPVBQESA-N
N6-Acetyl-N6-hydroxy-L-lysine 17.86981472 204.1111376 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
FA (14:2) tetradecadienal 5.087250727 208.1822403 0 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N
6,10-Dimethyl-9-methylene-5-undecen-2-one 6.060334847 208.1823225 0 HMDB0035862 LMPR0103030001 GVHYGHSXSIDTDI-KPKJPENVSA-N
Methyl 2-diazoacetamidohexonate 14.15739164 213.1114293 C01223 0 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O
Dethiobiotin 8.483774135 214.1316618 C01909 HMDB03581_HMDB0003581 0 AUTOLBMXDDTRRT-JGVFFNPUSA-N
sn-glycero-3-Phosphoethanolamine 15.61998427 215.0559497 C01233 HMDB00114_HMDB0059660 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N
gamma-Glutamyl-gamma-aminobutyraldehyde 11.29535658 216.1110333 C15700 0 0 JZNLEPLZUABCSQ-UHFFFAOYSA-N
Valyl-Valine 7.818925578 216.1476099 0 HMDB0029140 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N
N-a-Acetylcitrulline 12.03169917 217.10588 C15532 HMDB00856_HMDB0000856 0 WMQMIOYQXNRROC-UHFFFAOYSA-N
Propionylcarnitine 9.833106902 217.1314445 C03017 HMDB0062514_HMDB0000824_HMDB00824 LMFA07070005_LMFA07070099_LMFA07070105 UFAHZIUFPNSHSL-UHFFFAOYSA-N
beta-Alanyl-L-lysine 16.51710881 217.1425973 C05341 HMDB0060442 0 PLDCWKCPEXNWJH-ZETCQYMHSA-N
Isoleucyl-Serine 8.03405295 218.1267061 0 HMDB0028916 0 TWVKGYNQQAUNRN-UHFFFAOYSA-N
Lysopine 17.12617595 218.1267844 C04020 HMDB0033675 0 ZZYYVZYAZCMNPG-UHFFFAOYSA-N
Asparaginyl-Serine 13.33146961 219.0855462 0 HMDB0028740 0 SONUFGRSSMFHFN-UHFFFAOYSA-N
3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 10.91998333 220.1059381 0 0 0 URHGTJHSHKLWGZ-UHFFFAOYSA-N
N-Acetyl-D-glucosamine 11.95401898 221.0899302 C00140 HMDB0000215_HMDB00215 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N
Temurin 9.467517628 224.0910114 0 HMDB0004328_HMDB04328 0 QGDOQULISIQFHQ-UHFFFAOYSA-N
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.74546856 226.1066946 C06486_C15522 HMDB0012482_HMDB12482 0 XHZMOKNFPZDZBZ-CNGBTNQNSA-N
Isoleucylproline 7.886915103 228.1473376 0 HMDB0011174_HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N
Leucylproline 10.27965452 228.147538 0 HMDB11175_HMDB0011175 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N
Ergothioneine 14.73827317 229.0884898 C05570 HMDB0003045_HMDB03045 0 SSISHJJTAXXQAX-ZETCQYMHSA-N
Asparaginyl-Proline 12.97747311 229.1061512 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N
Aspartyl-L-proline 15.11255363 230.0901356 0 HMDB0028761_HMDB0002335_HMDB02335 0 UKGGPJNBONZZCM-WDSKDSINSA-N
Isovalerylglutamic acid 12.97703241 231.1112103 0 HMDB00726_HMDB0000726 0 HCVIJONZMYVLAW-ZETCQYMHSA-N
Ala/Ala/Ala 10.17185388 231.1218147 0 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Glycyl-Arginine 16.98353918 231.1330904 0 HMDB0028835 0 JLXVRFDTDUGQEE-UHFFFAOYSA-N
Ala/Phe/Ala/Arg 11.01721275 231.6273272 0 0 0 CKSGKMXBJCCZJK-SDADXPQNSA-N
Glycerol 1-propanoate diacetate 15.10498921 232.0951699 0 HMDB0031640 0 LVONJPHZHFUJEU-UHFFFAOYSA-N
N2-Succinyl-L-ornithine 13.23226109 232.1059473 C03415 HMDB0001199_HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N
N6-Acetyl-LL-2,6-diaminoheptanedioate 12.52355364 232.1059797 C04390 0 0 KYVLWJXMCBZDRL-BQBZGAKWSA-N
Ala/Gly/Ser 12.37137225 233.101152 0 0 0 NBTGEURICRTMGL-WHFBIAKZSA-N
Lysyl-Serine 16.61882223 233.137513 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
ascr#11 13.21094681 234.1110312 0 0 LMFA13040039 VQZVOFZWXBQLCG-MGPZHUSASA-N
Cysteinosuccinic acid 16.80817595 237.0308412 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 10.34444381 238.0983477 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3.990931828 238.1204289 0 HMDB0033191 0 IZVWNTVILPFEDY-UHFFFAOYSA-N
Slaframine 10.18419314 240.1471321 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N
Bretylium 11.54782134 241.0465909 C06855 HMDB0015289 0 AAQOQKQBGPPFNS-UHFFFAOYSA-N
Ala/Ile/Pro/Pro/Ser 18.0925649 241.6347049 0 0 0 WNSUNKJDYCDMJS-UYLCUJDWSA-N
Cytidine 11.93356939 243.0856189 C00475_C02961 HMDB00089_HMDB0015122_HMDB0000089 0 UHDGCWIWMRVCDJ-XVFCMESISA-N
Ala/Gly/Pro 12.32945491 243.1219221 0 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N
Lysyl-Proline 15.30933697 243.1582429 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N
dihydrothymidine 14.78403336 244.1057694 0 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N
Ile/Gly/Gly 8.604542242 245.1375322 0 0 0 CDGLBYSAZFIIJO-RCOVLWMOSA-N
Isoleucyl-Asparagine 9.366301952 245.1375369 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
beta-Alanyl-L-arginine 16.47401775 245.1489789 C05340 HMDB0060441 0 DLRGFJGVZXSSTP-LURJTMIESA-N
Lysyl-Valine 22.02870358 245.1737352 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N
Glycerophosphoglycerol 12.26495644 246.0505478 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
5,6-Dihydrouridine 13.38707773 246.0851248 0 HMDB0000497_HMDB00497 0 ZPTBLXKRQACLCR-XVFCMESISA-N
Asparaginyl-Asparagine 13.54774212 246.0964516 0 HMDB0028726 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N
9-mercaptodethiobiotin 8.20733128 246.1039005 0 0 0 ZARFDBYKHCOTRH-UHFFFAOYSA-N
beta-aspartyl-L-leucine 12.64001109 246.121525 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
Lenticin 8.831732573 246.1370753 C09213 HMDB0061115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Asparaginyl-Aspartic acid 15.42528342 247.080422 0 HMDB0028727 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N
Ala/Ala/Ser 11.73113234 247.1165994 0 0 0 YYSWCHMLFJLLBJ-ZLUOBGJFSA-N
Lysyl-Threonine 15.84442641 247.1532275 0 HMDB0028961 0 ZOKVLMBYDSIDKG-UHFFFAOYSA-N
Aspartyl-Aspartate 16.94405557 248.0643877 0 HMDB0028749 0 FRYULLIZUDQONW-UHFFFAOYSA-N
Glutamylthreonine 14.49920745 248.1007787 0 HMDB0028829 0 JSIQVRIXMINMTA-ZDLURKLDSA-N
gamma-Glutamylcysteine 13.82388978 250.0622684 C00669 HMDB0001049_HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N
Glu/Glu/Lys/Pro 16.16983886 250.6218132 0 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N
Muramic acid 14.24535376 251.1005863 C06470 HMDB03254 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N
Prolyl-Histidine 11.93272651 252.1222547 0 HMDB0029019 0 BEPSGCXDIVACBU-UHFFFAOYSA-N
5-Methylcytidine 10.57013927 257.101148 0 HMDB0000982_HMDB00982 0 ZAYHVCMSTBRABG-JXOAFFINSA-N
Glycerophosphocholine 14.45293427 257.1026339 C00670 HMDB0000086_HMDB00086 0 SUHOQUVVVLNYQR-QMMMGPOBSA-N
gamma-L-Glutamyl-L-pipecolic acid 11.37064608 258.1218241 0 HMDB0038614 0 MNEBDCWSYIPUDZ-UHFFFAOYSA-N
glycerophosphoserine 11.83760618 259.0460973 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N
Ile/Ala/Gly 8.141934353 259.1531416 0 0 0 AQCUAZTZSPQJFF-ZKWXMUAHSA-N
Isoleucyl-Lysine 12.68823344 259.1894654 0 HMDB0028912 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N
Ala/Gly/Gly/Gly 12.66362551 260.1121596 0 0 0 KEULKIZRPKJGIH-YFKPBYRVSA-N
Ala/Asn/Gly 13.21485143 260.1124316 0 0 0 CVGNCMIULZNYES-WHFBIAKZSA-N
gamma-Glutamylisoleucine 11.09455923 260.1372254 0 HMDB0011170_HMDB11170 0 SNCKGJWJABDZHI-ZKWXMUAHSA-N
Lysyl-Asparagine 16.51591656 260.1484779 0 HMDB0028946 0 JPNRPAJITHRXRH-UHFFFAOYSA-N
Lotaustralin 12.71486222 261.1214666 C08334 0 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N
Gamma glutamyl ornithine 16.28824633 261.1323627 0 HMDB02248_HMDB0002248 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N
Serylarginine 16.55838623 261.143101 0 HMDB0029033 0 RZEQTVHJZCIUBT-UHFFFAOYSA-N
hydroxyisovaleroyl carnitine 10.72395882 261.1576722 0 HMDB0062555 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N
beta-aspartyl-L-glutamic acid 16.8975647 262.0804543 0 HMDB11164_HMDB0011164 0 DBMVITQDGVMXEY-UHFFFAOYSA-N
Ala/Ala/Cys 9.360094125 263.0937904 0 0 0 UWQJHXKARZWDIJ-ZLUOBGJFSA-N
3,5-dibromocatechol 27.20848472 265.8583841 0 0 0 PSHYJLFHLSZNLM-UHFFFAOYSA-N
3',4',5'-Trimethoxycinnamyl alcohol acetate 5.151009808 266.1153714 0 HMDB0040891 0 IMLQOKDTSYBFHF-WAYWQWQTSA-N
Tributyl phosphate 4.146285957 266.1646617 C14439 0 0 STCOOQWBFONSKY-UHFFFAOYSA-N
Neuraminic acid 16.42764587 267.0955536 C06469 HMDB00830 0 CERZMXAJYMMUDR-HPVUOZGHSA-N
Adenosine 9.231538483 267.0968647 C00212_C07195 HMDB0000050_HMDB00050_HMDB0014340 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N
Inosine 10.91045891 268.0809619 C00294 HMDB0003040_HMDB00195_HMDB0000195_HMDB03040 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N
formycin A 12.56667654 269.1124071 0 0 0 SIVHFRZJFCASNV-UHFFFAOYSA-N
6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.61557403 270.0965333 C04583 0 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N
Prolyl-Arginine 15.32638921 271.1644914 0 HMDB0029011 0 HMNSRTLZAJHSIK-UHFFFAOYSA-N
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 15.9425176 272.0297659 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N
Brugine 12.09872589 273.0849461 C10849 0 0 BOJOZZSCQUTEBY-QUBJWBRDSA-N
Valyl-Arginine 13.61960784 273.1801532 0 HMDB0029121 0 IBIDRSSEHFLGSD-UHFFFAOYSA-N
N2-Succinoylarginine 12.6637824 274.1279305 C03296 HMDB0032764 0 UMOXFSXIFQOWTD-UHFFFAOYSA-N
Lys/Ala/Gly 16.28760687 274.1644412 0 0 0 XFIHDSBIPWEYJJ-YUMQZZPRSA-N
Cys/Gly/Pro 10.57164346 275.0940451 0 0 0 SKSJPIBFNFPTJB-BQBZGAKWSA-N
N2-gamma-Glutamylglutamine 14.87792675 275.1118103 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
Glutamyllysine 16.68144627 275.148153 C04700 HMDB04207_HMDB0004207 0 BBBXWRGITSUJPB-YUMQZZPRSA-N
Epsilon-(gamma-Glutamyl)-lysine 15.25311656 275.1483625 0 HMDB0003869_HMDB03869 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N
Threoninyl-Arginine 15.69626477 275.1596013 0 HMDB0029055 0 HYLXOQURIOCKIH-UHFFFAOYSA-N
2,3-diacetamido-2,3-dideoxy--D-mannuronate 16.799598 276.0958943 0 0 0 SOXOUCOZZYMXPU-FVAYPZGXSA-M
Met/Ala/Gly 12.66488337 277.1095062 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N
N-(1-Deoxy-1-fructosyl)proline 12.2490764 277.1164459 0 HMDB0038493 0 GSFRYAKUDPPHHG-MKSMHYHASA-N
Thr/Ala/Ser 16.63064683 277.1271374 0 0 0 DWYAUVCQDTZIJI-VZFHVOOUSA-N
Ovalitenin A 11.9118611 278.0941517 0 0 LMPK12120003 KEJNXXMRDHDOCO-VQHVLOKHSA-N
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 9.779355875 278.1268733 C05775 HMDB11112_HMDB0011112 0 HLRUKOJSWOKCPP-RYSNWHEDSA-N
Monoethylhexyl phthalic acid 4.136601512 278.1517957 C03343 HMDB13248_HMDB0013248 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N
Phenylalanyl-Asparagine 8.023143125 279.1221354 0 HMDB0028990 0 BXNGIHFNNNSEOS-UHFFFAOYSA-N
Gravolenic acid 4.353533328 280.0947309 0 HMDB0033884 0 DABSIZUNYJTFDJ-ARJAWSKDSA-N
Callyspongenol D 9.228820348 280.1824998 0 0 LMFA05000721 NENOYMHTWHLEKR-ARJAWSKDSA-N
N-(1-Deoxy-1-fructosyl)threonine 10.74150397 281.1115216 0 HMDB0037843 0 JUBGLICOZRKBCO-KNWYLTHMSA-N
adenosine-N-oxide 11.29200092 282.083095 0 0 0 GDANQZIHRZOWRN-UHFFFAOYSA-N
Threoninyl-Tyrosine 9.551800957 282.1208638 0 HMDB0029073 0 WCRFXRIWBFRZBR-UHFFFAOYSA-N
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 9.626976805 283.1565361 0 HMDB0033483 0 XLWXLZKPQFKGJS-UHFFFAOYSA-O
Lysyl-Histidine 16.15936055 283.1643643 0 HMDB0028953 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N
Coformycin 14.3546568 284.1120566 C01677 0 0 YOOVTUPUBVHMPG-LODYRLCVSA-N
2-Phenylethyl beta-D-glucopyranoside 5.418113638 284.1259087 0 HMDB0029819 0 MLRIJUWUQTVDQE-UHFFFAOYSA-N
Isothipendyl 5.309502778 285.1293038 0 HMDB0015692 0 OQJBSDFFQWMKBQ-UHFFFAOYSA-N
Levcromakalim 7.165312053 286.1312889 C11697_C11819 0 0 TVZCRIROJQEVOT-CABCVRRESA-N
Thr/Ala/Pro 15.35602351 287.1481541 0 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N
Isoleucyl-Arginine 12.5722019 287.1957733 0 HMDB0028901 0 HYXQKVOADYPQEA-UHFFFAOYSA-N
(8-hydroxydecyl)-(hydroxymethyl)-piperidin-ol 5.879966667 287.2461026 0 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N
Asparaginyl-Arginine 16.44629415 288.1545742 0 HMDB0028725 0 NPDLYUOYAGBHFB-UHFFFAOYSA-N
Glu/Ala/Ala 12.43241204 289.1272568 0 0 0 RUFHOVYUYSNDNY-ACZMJKKPSA-N
Ophthalmic acid 13.13890279 289.127325 0 HMDB0005765_HMDB05765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N
Aspartyl-Arginine 16.81349357 289.1385083 0 HMDB0028747 0 PSZNHSNIGMJYOZ-UHFFFAOYSA-N
Ile/Ala/Ser 13.82123724 289.1629361 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
N-(L-Arginino)succinate 16.57217402 290.1226174 C03406 HMDB00052 0 WSQWJAOQSDPYTD-BQBZGAKWSA-N
Ala/Asp/Ser 15.43328524 291.1065306 0 0 0 BUDNAJYVCUHLSV-ZLUOBGJFSA-N
Ile/Cys/Gly 10.98645545 291.125011 0 0 0 PFTFEWHJSAXGED-ZKWXMUAHSA-N
Thr/Thr/Ala 15.81348422 291.1431322 0 0 0 NDZYTIMDOZMECO-SHGPDSBTSA-N
(1,3-diphenylpropoxy)sulfonic acid 16.59123434 292.0767854 0 HMDB0135230 0 NHBDIFPGEJWWES-UHFFFAOYSA-N
Lysyl-Phenylalanine 11.87051092 293.1736811 0 HMDB0028958 0 QCZYYEFXOBKCNQ-UHFFFAOYSA-N
cyclic dehypoxanthinylfutalosine 11.28379768 294.0731178 0 0 0 BAUPPZJHTWBQAS-UHFFFAOYSA-N
Asparaginyl-Tyrosine 10.63951362 295.1165166 0 HMDB0028743 0 FYRVDDJMNISIKJ-UHFFFAOYSA-N
5'-Methylthioadenosine 7.894713903 297.0894294 C00170 HMDB0001173_HMDB01173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N
Diphthamide 21.51603733 297.1802463 0 HMDB0060473 0 FOOBQHKMWYGHCE-VHSXEESVSA-O
Ala/Asn/Pro 12.1597292 300.14364 0 0 0 XCVRVWZTXPCYJT-FXQIFTODSA-N
Ala/Asp/Pro 14.51245552 301.1273206 0 0 0 YSMPVONNIWLJML-FXQIFTODSA-N
Fenamiphos 13.96068044 303.1061623 C18659 HMDB0031787 0 ZCJPOPBZHLUFHF-UHFFFAOYSA-N
Glutamylarginine 16.59685771 303.1542071 0 HMDB0028813 0 MPZWMIIOPAPAKE-BQBZGAKWSA-N
Ile/Ala/Thr 12.69203527 303.1797357 0 0 0 CYHYBSGMHMHKOA-CIQUZCHMSA-N
benzalkonium 8.052270628 303.2929841 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N
Nopaline 16.4965893 304.1386029 C08508_C01682 0 0 LMKYZBGVKHTLTN-ULUSZKPHSA-N
Asp/Asp/Gly 17.78935173 305.0857848 0 0 0 FANQWNCPNFEPGZ-WHFBIAKZSA-N
Glu/Ala/Ser 14.73386762 305.1224032 0 0 0 MXOODARRORARSU-ACZMJKKPSA-N
Threoninyl-Tryptophan 7.885706265 305.1374714 0 HMDB0029072 0 KAFKKRJQHOECGW-UHFFFAOYSA-N
N-(4-oxoglutaryl)-L-cysteinylglycine 17.7108846 306.0523957 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
Glutathione 14.04553572 307.0837885 C00051_C02471 HMDB00125_HMDB0062697_HMDB0000125 0 RWSXRVCMGQZWBV-WDSKDSINSA-N
psicoselysine 21.20924083 308.1581592 0 0 0 BFSYFTQDGRDJNV-UHFFFAOYSA-N
Ala/Gly/Tyr 9.91424028 309.1325161 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
Lysyl-Tyrosine 14.32009523 309.1690035 0 HMDB0028963 0 MYTOTTSMVMWVJN-UHFFFAOYSA-N
gamma-Glutamyltyrosine 13.25147065 310.1163619 0 HMDB11741_HMDB0011741 0 VVLXCWVSSLFQDS-QWRGUYRKSA-N
Gamma-Glutamyl-Se-methylselenocysteine 15.94772305 312.0220743 C05695 HMDB0010716_HMDB10716 0 IEFQLTYCECVOLL-UHFFFAOYSA-N
Glu/Ala/Pro 14.30125563 315.1428426 0 0 0 IRDASPPCLZIERZ-CIUDSAMLSA-N
N-acetyl-L-glutaminyl-L-glutamine amide 15.38053152 315.1541127 0 0 0 KLQXKYZBJWERSF-YUMQZZPRSA-N
Ala/Ala/Arg 13.8778656 316.186022 0 0 0 HHGYNJRJIINWAK-FXQIFTODSA-N
Hydroxyprolyl-Tryptophan 9.461102893 317.137625 0 HMDB0028874 0 PMCORMXOLUUGHL-UHFFFAOYSA-N
Glu/Ala/Val 10.7473574 317.1586355 0 0 0 NCWOMXABNYEPLY-NRPADANISA-N
Melanin 15.54804541 318.0648451 C05606 HMDB04068_HMDB0004068 0 XUMBMVFBXHLACL-UHFFFAOYSA-N
Tryptophyl-Asparagine 9.756355682 318.1326298 0 HMDB0029078 0 GRQCSEWEPIHLBI-UHFFFAOYSA-N
Ala/Ala/Ala/Ser 16.05906576 318.1537315 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N
3-Epihydroxy-2'-deoxymugineic acid 14.72540193 320.1218714 C15502 0 0 UQYFTKWTXJZWBK-JBDRJPRFSA-N
Beta-Citryl-L-glutamic acid 19.38684252 321.0693251 0 HMDB0013220_HMDB13220 0 GAQNUGISBQJMKO-UHFFFAOYSA-N
dehydrocheilanthifoline 12.5981603 321.0998049 0 0 0 BNXZOIDSAUKXGW-UHFFFAOYSA-O
Phenylalanyl-Arginine 11.74606775 321.1797379 0 HMDB0028989 0 OZILORBBPKKGRI-UHFFFAOYSA-N
2'-deamino-2'-hydroxy-6'-dehydroparomamine 15.902411 322.137382 0 0 0 NINNJPOSRPHVPI-JCLMPDJQSA-P
Avenic acid A 15.06860561 322.1375954 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N
Cytidine monophosphate 15.54973704 323.0517589 C00055 HMDB0000095_HMDB00095 0 IERHLVCPSMICTF-XVFCMESISA-N
Ile/Gly/His 9.917828738 325.1748699 0 0 0 KIAOPHMUNPPGEN-PEXQALLHSA-N
6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.66560183 326.1225936 C04332 HMDB03826_HMDB0003826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N
glorin 21.59738905 327.1792739 0 0 0 VVFWZJAFYTZHAI-QWRGUYRKSA-N
Ala/Ala/Ala/Pro 10.02166072 328.1747091 0 0 0 IZXURCUWTGEUAM-XKNYDFJKSA-N
Valclavam 12.43444997 329.1585415 C06668 0 0 YCGXMNQNHBKSKZ-YNWZBRBLSA-N
Europine 7.898535157 329.1835402 C10301 0 0 ZNEMYFCJOCCUJN-VFFTVRQLSA-N
quinocarcin 22.81914708 330.157499 0 0 0 VOUMVHRRAVBACH-RXCQEBQVSA-M
Deoxyadenosine monophosphate 12.49872403 331.0678752 C00360 HMDB00905_HMDB0000905 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N
Ala/Thr/Ala/Ala 14.72347876 332.1697661 0 0 0 JKAICUSYGPDIQN-XRBOHMRVSA-N
Nicotinamide ribotide 15.13431487 334.0566866 C00455 HMDB0059645_HMDB00229_HMDB0000229 0 DAYLJWODMCOQEW-TURQNECASA-N
Glu/Ser/Thr 15.87997957 335.1330479 0 0 0 JWNZHMSRZXXGTM-XKBZYTNZSA-N
N2-Fructopyranosylarginine 18.22863722 336.1646496 0 HMDB0041541 0 DLFIWFDONDYZKI-UHFFFAOYSA-N
Japonin 22.80579427 336.1769255 0 HMDB0035802 0 HDHDUJDLKYTRAS-VOTSOKGWSA-N
Kyotorphin 14.17142747 337.175314 C02993 HMDB0029099_HMDB05768_HMDB0005768 0 JXNRXNCCROJZFB-RYUDHWBXSA-N
4-O--D-glucosyl-indol-3-yl formamide 11.70267716 338.1115339 0 0 0 BHRTYNWMRMHZNF-TVKJYDDYSA-N
Lys/Gly/His 15.80992779 340.1858588 0 0 0 UETQMSASAVBGJY-QWRGUYRKSA-N
Magnoflorine 10.38221481 341.1620385 C09581 0 0 YLRXAIKMLINXQY-ZDUSSCGKSA-O
Ala/Val/Gly/Pro 9.569423082 342.1900405 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N
Asp/Gly/Gly/Pro 15.38650377 344.1336495 0 0 0 KFRICZZLRVYXBU-YUMQZZPRSA-N
Adenosine monophosphate 13.49595642 347.0628125 C00020_D06299 HMDB00045_HMDB0000045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N
Glu/Ala/Glu 15.78367842 347.1327656 0 0 0 LKDIBBOKUAASNP-FXQIFTODSA-N
Methyl -8'-oxo-6,8'-diapo-6-carotenoate 15.5084265 352.2042842 0 HMDB0031979 0 JMFNGSBVJBPGQR-IWRWKHRWSA-N
N-palmitoyl proline 3.871925028 353.2931568 0 0 LMFA08020117 XOAIXMQPJQVGRV-IBGZPJMESA-N
Ala/Leu/Gly/Pro 13.11179708 356.206184 0 0 0 ZXUSTXSSVBOREC-SRVKXCTJSA-N
Ala/Asp/Gly/Pro 15.19432636 358.1488364 0 0 0 HILVXFPQSXEYDM-CIUDSAMLSA-N
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 22.81432387 358.1567588 0 HMDB0142451 0 QIMQCARYIBIRDS-ZNTNEXAZSA-N
Glu/Asp/Pro 16.60569297 359.1334815 0 0 0 CKOFNWCLWRYUHK-CIUDSAMLSA-N
Ala/Lys/Ala/Ala 14.19569218 359.2164799 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N
Asn/Asn/Gly/Gly 14.54636574 360.138767 0 0 0 IPPHNHSZHXQILH-WDSKDSINSA-N
Ala/Pro/Ser/Ser 12.19662547 360.1639471 0 0 0 DUNNSAWLIJOLBZ-XKNYDFJKSA-N
Ala/Leu/Ala/Ser 13.91177775 360.2007932 0 0 0 LNAOMRBEPJRQDI-NAKRPEOUSA-N
Asn/Asn/Asp 15.84075288 361.1237143 0 0 0 KSBHCUSPLWRVEK-ZLUOBGJFSA-N
Ile/Asp/Asp 15.55822652 361.148245 0 0 0 HVWXAQVMRBKKFE-UGYAYLCHSA-N
Ala/Ala/Asp/Ser 15.14403435 362.1436425 0 0 0 WSEKOWVLSXZLPQ-XAMCCFCMSA-N
Guanosine 3'-phosphate 16.36656952 363.0579191 C06193 0 0 ZDPUTNZENXVHJC-UUOKFMHZSA-N
Glu/Met/Ser 13.10517878 365.1251685 0 0 0 HQOGXFLBAKJUMH-CIUDSAMLSA-N
Ile/His/Pro 11.47190396 365.2055436 0 0 0 LNJLOZYNZFGJMM-PYJNHQTQSA-N
Val/Asp/His 12.33585977 369.1650744 0 0 0 ZQGPWORGSNRQLN-NHCYSSNCSA-N
Ala/Ala/Asp/Pro 14.77530009 372.1637081 0 0 0 PORJJYFCZNMAKQ-XKNYDFJKSA-N
Glu/Glu/Pro 16.46171672 373.1483468 0 0 0 KUTPGXNAAOQSPD-GUBZILKMSA-N
Ala/Ala/Gly/Arg 14.88850236 373.2070733 0 0 0 HTGWQSWUYHIQOJ-CIUDSAMLSA-N
Ala/Leu/Thr/Ala 14.61561573 374.2160964 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N
Ala/Lys/Ala/Ser 15.24556453 375.2118469 0 0 0 ODHZSTAAHFVJFZ-NAKRPEOUSA-N
2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]acetaldehyde 17.03501112 376.1222576 0 HMDB0143634 0 BIYIRUSQLQPLAK-UHFFFAOYSA-N
Asp/Val/Gly/Ser 16.53966098 376.1585132 0 0 0 IXBZLHFBMJESAT-LAEOZQHASA-N
Ala/Thr/Ala/Asp 15.06226083 376.1593667 0 0 0 KRXOJRJVYWSSJJ-CRKKBNSPSA-N
Succinyladenosine 14.14846474 383.1074247 0 HMDB00912_HMDB0000912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N
N-Acetyllactosamine 13.77350639 383.1425951 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N
Asn/Gly/Pro/Pro 10.78397313 383.1802145 0 0 0 WQVRLFAVAPKKOJ-DCAQKATOSA-N
Adenosylhomocysteine 13.63262403 384.12158 C00021 HMDB00939_HMDB0000939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Sulfinpyrazone sulfide 16.22278883 388.1246575 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N
Ala/Met/Ala/Pro 6.144610228 388.1788506 0 0 0 CDEUDWYYHFYEST-BJDJZHNGSA-N
Ala/Thr/Ala/Gln 16.07353719 389.1907191 0 0 0 XPFFCRHBJQAJDE-UBVHSMIISA-N
Ala/Ala/Asp/Asp 16.79208342 390.1393224 0 0 0 YHOPXCAOTRUGLV-XAMCCFCMSA-N
Ala/Val/Asp/Ser 14.96520002 390.1748143 0 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N
9'-Carboxy-alpha-chromanol 4.10834924 390.2768387 0 HMDB0012866_HMDB12866 0 CUGVBZDXUTZXJO-GCIQOJCMSA-N
Adenosylmethionine 16.53217485 398.1372358 C00019 HMDB0001185_HMDB01185 0 MEFKEPWMEQBLKI-AIRLBKTGSA-O
Ala/Val/Asn/Pro 9.817996037 399.2115785 0 0 0 QKRZRXJTKNUBMD-ZPFDUUQYSA-N
Palmitoylcarnitine 4.71320221 399.3347777 C02990 HMDB0000222_HMDB00222 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N
Ala/Val/Asp/Pro 12.18605389 400.1966084 0 0 0 OAIGZYFGCNNVIE-ZPFDUUQYSA-N
Thr/Trp/Pro 8.059385117 402.1898089 0 0 0 VGNKUXWYFFDWDH-HSHDSVGOSA-N
20-hydroxy-fusarin 4.373766697 403.1992815 0 0 0 ASBKGJSDHSLXIL-SQFIICBKSA-N
Ala/Leu/Asp/Ser 16.15868429 404.1899666 0 0 0 VOSSMWANRWPIFB-NAKRPEOUSA-N
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate 5.038023812 404.2026046 C14922 0 0 YYFCRMZCEYYPDO-LRJQJUPXSA-N
Thr/Trp/Cys 15.42690096 408.146957 0 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N
Pro/Arg/His 26.53825758 408.2234749 0 0 0 QBFONMUYNSNKIX-AVGNSLFASA-N
Met/Met/Met 13.8826954 411.1312487 0 0 0 VWWGEKCAPBMIFE-SRVKXCTJSA-N
Glu/Glu/His 12.90209997 413.154956 0 0 0 APHGWLWMOXGZRL-DCAQKATOSA-N
Ala/Leu/Asn/Pro 9.230795168 413.2273825 0 0 0 JUBJQIHBFFWWTL-CYDGBPFRSA-N
Ala/Lys/Val/Pro 13.06521768 413.2636077 0 0 0 HUXOWCVFLWFNPK-AJNGGQMLSA-N
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 16.04888731 416.1306937 0 HMDB0034157 0 DSDFXGQRZAFFQA-UHFFFAOYSA-N
Asp/Val/Pro/Ser 9.952304642 416.1907425 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N
Ala/Lys/Ala/Gln 14.88983034 416.2386633 0 0 0 SDRUAPOMLSJICX-BJDJZHNGSA-N
Phe/Asp/His 10.68001234 417.1651602 0 0 0 VUYCNYVLKACHPA-KKUMJFAQSA-N
Glu/Arg/Asn 15.86584604 417.197598 0 0 0 CVPXINNKRTZBMO-CIUDSAMLSA-N
Asp/Cys/Cys/Ser 16.74973157 426.0872949 0 0 0 OWWSLTOQAYKQJE-XAMCCFCMSA-N
Ile/Thr/Pro/Pro 13.20340489 426.2484119 0 0 0 ZIBZIPGNHAFJEP-KARBZBNUSA-N
ADP 14.0096066 427.0283094 C00008 HMDB0001341_HMDB01341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
Stearoylcarnitine 7.825358887 427.3659477 0 HMDB00848_HMDB0000848 LMFA07070051_LMFA07070008 FNPHNLNTJNMAEE-HSZRJFAPSA-N
CMP-2-aminoethylphosphonate 15.08534636 430.0655514 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 12.42901849 432.2121572 0 0 0 DRRFDRHVSLHJGW-LBCWATLXSA-N
notoamide E 5.161998098 433.2371724 0 0 0 FQFSPHHVEQZCED-OALUTQOASA-N
Ile/Trp/Trp/Trp/Trp 11.35994873 437.7064017 0 0 0 JLIKPTPMLQSRSF-HUYXPHOVSA-N
Ala/Ala/Asp/Tyr 10.76487941 438.1750794 0 0 0 POMJJCKIMFKZEQ-NUZBWSBOSA-N
Met/Thr/Thr/Ser 14.71656887 438.1780557 0 0 0 LHXUQUWUIQNNLU-HAVMIZHYSA-N
Asn/Leu/Pro/Pro 10.91507224 439.2431253 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N
Diferuloylputrescine 12.98459209 440.1937631 0 HMDB0033468 0 CHEMZHJQHCVLFI-MKICQXMISA-N
platensimycin 15.10771467 441.1783347 0 0 0 CSOMAHTTWTVBFL-OFBLZTNGSA-M
icos#3 4.131437005 445.2100301 0 0 LMFA13040138 XQKLJTSTLMVZHF-HCCOWPQCSA-N
CDP-Ethanolamine 16.10787777 446.0607015 C00570 HMDB01564_HMDB0001564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N
2-Hydroxy-desipramine glucuronide 10.45485636 458.2047981 0 HMDB0060716 0 XJHAOJJEVSPMBA-QMDPOKHVSA-N
Arg/Leu/Asp/Gly 13.54984516 459.244383 0 0 0 RMSYDFMKISQOQV-SRVKXCTJSA-N
Ala/Asp/Gln/Gln 15.39085293 460.1914963 0 0 0 IUMAIPSNNMXJSY-XKNYDFJKSA-N
Ala/Lys/Lys/Asp 14.20046206 460.2644815 0 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N
Asn/Glu/Ile/Ser 13.10567919 461.212221 0 0 0 LTMQSGCNWUNYMM-VITBEWHZSA-N
Cys/Leu/Met/Pro 14.81611125 462.196749 0 0 0 VKJKBVRQNCUHSE-AJNGGQMLSA-N
Glu/Phe/Ala/Pro 10.70042233 462.2115001 0 0 0 JACNWWUNKWXWOH-HJWJTTGWSA-N
Adenylsuccinic acid 17.79216648 463.0742563 C03794 HMDB0000536_HMDB0059653_HMDB00536 0 OFBHPPMPBOJXRT-DPXQIYNJSA-N
Glu/Arg/Tyr 11.3805706 466.2183672 0 0 0 GCYFUZJHAXJKKE-KKUMJFAQSA-N
Ile/Ile/Ile/Ile 6.99839291 470.346529 0 0 0 VOXGWGGCSUFULQ-QFHQRVFTSA-N
Asn/Glu/Ile/Pro 12.71670736 471.2335923 0 0 0 YWBARTZZUCVYGJ-YTORKDELSA-N
CMP-N-trimethyl-2-aminoethylphosphonate 14.21101295 472.1128107 C05674 HMDB0060072 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O
Asp/Asp/Gln/Pro 15.88854209 473.1758938 0 0 0 HXZYKLHCSDRRTA-NAKRPEOUSA-N
Asn/Glu/Ile/Val 15.15709054 473.249421 0 0 0 ZSRUWMHWTAPUPS-IKUJJKIKSA-N
Glu/Glu/Pro/Thr 15.0104777 474.196479 0 0 0 LCPZGXCDGATUKL-SQRMYFJTSA-N
Ala/Glu/Gln/Glu 15.46211255 475.1925033 0 0 0 MXTROJWBRLBMFL-NAKRPEOUSA-N
Ala/Leu/Trp/Ser 7.871818632 475.2429528 0 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N
Glu/Met/Thr/Thr 10.57323928 480.1879512 0 0 0 KHPJERZLYANWAG-IJJRAJKASA-N
Caffeoylferuloylspermidine 9.356281415 483.2366358 0 HMDB0038843_HMDB0033470 0 YUUGXIVVDZSRNR-MKICQXMISA-N
Ala/Glu/Glu/His 15.1388972 484.1921288 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N
Arg/Val/Val/Asp 14.19458332 487.2753331 0 0 0 XFGSBZKJMKXQPD-JURCDPSOSA-N
Citicoline 15.15288154 488.1076968 C00307 HMDB0001413_HMDB01413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N
Asn/Leu/Lys/Asp 13.57871382 488.259611 0 0 0 JMVLUKZRNMICOQ-XUXIUFHCSA-N
Asn/Met/Met/Pro 15.12871196 491.1868568 0 0 0 MWTOBWMEKWDTCL-XUXIUFHCSA-N
LysoPC(16:0) 7.864327777 495.3331201 C04102_C04230 HMDB0010382_HMDB0062541_HMDB10382 LMGP01050018_LMGP01050113 ASWBNKHCZGQVJV-HSZRJFAPSA-N
PE(19:0) 4.782812742 495.3332874 0 0 LMGP02050028 GEWUBFCXNZWHKH-HSZRJFAPSA-N
Asn/Asn/Ser/Tyr 13.97458954 496.1925518 0 0 0 CWSGBGOWTVGNAW-XUXIUFHCSA-N
Asn/Leu/Asp/His 11.49759681 497.2241659 0 0 0 GRXDCAIWLOVDQV-XUXIUFHCSA-N
Ala/Lys/Trp/Val 27.90743963 502.2911446 0 0 0 TYSUOVMMELYOEP-ZEWNOJEFSA-N
Asp/Lys/Lys/Asp 15.20098911 504.2543515 0 0 0 PRYPTEPAAGIRSZ-XUXIUFHCSA-N
Asp/Phe/Gln/Pro 12.03453799 505.2174538 0 0 0 ORIDOQQOVKHZPS-QAETUUGQSA-N
Adenosine triphosphate 15.9394898 506.9956894 C00002 HMDB00538_HMDB0000538 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Lys/Met/Met/Val 13.83497493 507.2545018 0 0 0 DTAVFWLWKDVHPG-QAETUUGQSA-N
Asn/Leu/Thr/Tyr 12.41892742 509.2490567 0 0 0 RVXHZIPVVGHBTD-UELOOKOOSA-N
Asp/Phe/Pro/His 11.11660198 514.2176735 0 0 0 XOGKTPDSLHEBEA-VJANTYMQSA-N
Didodecyl thiobispropanoate 6.232785612 514.4060123 0 HMDB0040172 0 GHKOFFNLGXMVNJ-UHFFFAOYSA-N
Glu/Ile/Gln/Lys 12.66179125 516.2905976 0 0 0 GRHIPMMMQQUFNA-PQKJENKHSA-N
Glu/Glu/Ile/Met 9.807956815 520.2195431 0 0 0 LVDKSJHXLFCLMB-DEEHTKSCSA-N
LysoPC(18:0) 7.861822227 523.364427 C04230 HMDB0010384_HMDB11128_HMDB10384_HMDB0011128 LMGP01050028_LMGP01050026_LMGP01050076 IHNKQIMGVNPMTC-RUZDIDTESA-N
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 4.710075748 523.3645316 0 HMDB0062195 LMGP01020046 HVAUUPRFYPCOCA-AREMUKBSSA-N
Ala/Glu/Ile/Pro/Thr 7.845637243 529.2741482 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N
Gln/Thr/Trp/Pro 8.015781275 530.2483249 0 0 0 KGMXWXYDOSRHCN-OGVCVMLHSA-N
Arg/Leu/Lys/Asp 12.04687452 530.3176828 0 0 0 ATWHWJOHRRQRRV-VGWMRTNUSA-N
Ponatinib 10.45571467 532.2211526 0 HMDB0240214 0 PHXJVRSECIGDHY-UHFFFAOYSA-N
Ala/Asp/Met/Pro/Thr 10.52109693 533.2170325 0 0 0 AYBSSXQIWPPCFJ-DPHLJDABSA-N
N-(eicosanoyl)-tetradecasphing-4-enine 3.89338135 537.5132417 C00195 HMDB04949_HMDB00790_HMDB0000790_HMDB0004949 LMSP02010046_LMSP02010036_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
Glu/Glu/Gln/His 15.71924504 541.2140217 0 0 0 ZQTURLVTZJFBLS-XUXIUFHCSA-N
Ala/Glu/Met/Pro/Thr 9.979149955 547.2319173 0 0 0 OOTANMMRAGPFPT-ODIPTECFSA-N
6-(-D-glucosaminyl)-1-phosphatidyl-myo-inositol 13.74679709 551.1242804 0 0 0 KMXDCNYDSLACTP-SQVFPUTGSA-N
Ala/Cys/Met/Met/Pro 14.10273607 551.1909425 0 0 0 OIVRXVRZIZTOTL-QXKUPLGCSA-N
Cys/Lys/Thr/Thr/Thr 13.90441476 552.2582433 0 0 0 YYUSXUFXPMICEF-ADHCLWAYSA-N
Asp/His/Pro/Ser/Thr 12.19429597 555.2292581 0 0 0 ZREMWAAACUUZGR-KMNUQDDJSA-N
Cys/Gly/Lys/Ser/Tyr 9.744831403 556.2315621 0 0 0 WHOCLTYPYIRCJP-XSLAGTTESA-N
CDP-glucose 15.73274254 565.0703831 C00501 HMDB0003369_HMDB03369 0 CGPHZDRCVSLMCF-JZMIEXBBSA-N
Ala/Glu/Glu/Pro/Gln 14.38906083 572.2439609 0 0 0 WNVSLGQKXMTCGT-YTFOTSKYSA-N
GDP-3,6-dideoxy-D-galactose 12.35924903 573.0877804 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N
Montecristin 3.673600007 574.4950689 0 HMDB0029795 0 ULFROYYCMRNCTL-ACNZRUBCSA-N
Cohibin C 3.67970834 576.5105205 0 HMDB0035397 0 HVFRQLAWDLEDRL-FLFQWRMESA-N
Ala/His/Ile/Ile/Gln 11.47281375 580.33393 0 0 0 CTPLJMJCVPYRJX-ILULXJDESA-N
Cys/His/Pro/Gln/Thr 16.46981484 584.2372429 0 0 0 VVUBDSUVXFJPEV-SUCKBVKUSA-N
Gly/His/His/His/Val 7.869246897 585.2784467 0 0 0 WXKOCSYOAYXWEI-IWFBPKFRSA-N
Glu/Glu/Gln/Trp 7.897207882 590.234124 0 0 0 IFZWDJWERARYFC-WNHJNPCNSA-N
Asp/Asp/Glu/Ile/Thr 7.265300915 591.2377705 0 0 0 ATBLSEVGIVUBSR-NPAUZOFSSA-N
Cys/Asn/Asn/Arg/Ser 13.70971553 592.2374756 0 0 0 FGRSPJMXSLWWLH-HTFCKZLJSA-N
Cys/Cys/Asp/Asp/Phe 13.36449992 601.1511094 0 0 0 LBVGELNDEJRXBS-QXKUPLGCSA-N
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.683136113 602.5261135 0 0 LMGL02070023_LMGL02070011_LMGL02070004_LMGL02070024 MEBZUNIQLRMLRU-GXJVVETESA-N
Guanosine diphosphate mannose 17.73896282 605.0768381 C00394_C15925_C02280_C00096_C01581 HMDB0003351_HMDB0001163_HMDB03351_HMDB01163_HMDB0062759 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N
Oxidized glutathione 17.07890755 612.1515508 C00127 HMDB03337_HMDB0003337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate 3.899041663 612.2643305 0 0 LMST01010329 KLTBPPZMCKDFRK-KZIJYIICSA-N
Cys/His/Ile/Ile/Lys 4.705261117 612.3416868 0 0 0 YWTYZIIPFCOJRU-WMBWNXPESA-N
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1- -D- ribofuranosyl 5-phosphate]-D-ribitol 8.551932468 614.172018 0 0 0 ASUOGKFKMDYVPM-UHFFFAOYSA-N
CHAPS 9.218321342 614.3962835 C11321 0 0 UMCMPZBLKLEWAF-VOVXMVHRSA-N
FeHM 28.3440832 615.1691382 0 0 0 GGIDWJQWCUJYRY-RGGAHWMASA-L
ADP-ribose 1"-2" cyclic phosphate 16.43801117 621.0275221 0 HMDB11671_HMDB0011671 0 NPSPRYXPOGPCPM-PNUFQSOHSA-N
Asp/Phe/Phe/Gly/Arg 3.885477828 640.2960796 0 0 0 NYDZIBLMBRYZPP-MLCQCVOFSA-N
Cer(d18:1/24:1) 3.904978717 647.6215831 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
Asp/His/Ile/Asn/Arg 3.893066688 653.3241784 0 0 0 MIZNUKDGNRYWGL-FSXJVZOISA-N
Asp/His/Met/Pro/Arg 10.02039631 654.2897509 0 0 0 XHVZBQIMLOEBLB-VMXHOPILSA-N
Phe/Ile/Lys/Lys/Lys 3.86670834 662.4468491 0 0 0 KFTOTIQLZTUZOA-LSXSSXCESA-N
Fenugreekine 14.01299444 663.1094714 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N
3,4,2',3',4'-Pentahydroxy-4-methoxychalcone 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) 12.5755704 668.173232 0 0 LMPK12120179 CXLJITRXRSNEQL-VHNCEHAZSA-N
Asp/His/Ile/Val/Trp 3.860007435 668.3276672 0 0 0 ZUYXXIOZJRFHPA-QUPOHJMMSA-N
cyclic GMP-AMP 14.05281762 674.0993147 0 HMDB0060465 0 RFCBNSCSPXMEBK-INFSMZHSSA-N
SM(d18:1/14:0) 7.828066622 674.5356018 0 HMDB12097_HMDB0012097 LMSP03010035_LMSP03010028 KYICBZWZQPCUMO-PSALXKTOSA-N
N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.816204608 688.5519814 0 0 LMSP03020022_LMSP03020008 INTONJGGXIKSRI-YPDYIYJKSA-N
PE(18:1/14:0) 6.855799047 689.4990481 C00350 HMDB09019_HMDB0009019 0 ONLSYXWRWGUPKV-JUOLSMOWSA-N
PC(14:1/15:0) 3.934900002 689.4993591 C00157 HMDB07933_HMDB0007901_HMDB07901_HMDB0007933 LMGP01011382_LMGP01011343_LMGP01011411_LMGP01010735_LMGP01011365_LMGP01011521_LMGP01011474_LMGP01011321_LMGP01011433 YKVGKTUIHABLLA-JUOLSMOWSA-N
PC(17:0/12:0) 3.774255597 691.5150188 C00157 HMDB0007932_HMDB0007868_HMDB07868_HMDB07932 LMGP01011035_LMGP01011342_LMGP01011462_LMGP01011320_LMGP01010968_LMGP01011264_LMGP01010479_LMGP01011410_LMGP01011246_LMGP01011498_LMGP01010394_LMGP01010480_LMGP01010529 FKXLGHWVLBZNMB-PGUFJCEWSA-N
PE(14:0/18:0) 6.997985027 691.5150717 C00350 HMDB08986_HMDB08923_HMDB0029174_HMDB08826_HMDB0008986_HMDB0008826_HMDB0008923 LMGP02011254_LMGP02011187_LMGP02011234_LMGP02011248_LMGP02011259_LMGP02010023_LMGP02011206_LMGP02011214_LMGP02011182_LMGP02010037 AUSLLMXXJBCZGL-PGUFJCEWSA-N
Asp/Phe/Phe/Ile/Arg 3.865137058 696.3584773 0 0 0 ZEVNOORMDSZIGR-YQNATFCZSA-N
N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 7.818701822 700.5513864 0 0 LMSP03020041_LMSP03020057_LMSP03020045 GHOYZKFJGQWFEZ-IGUKYYCESA-N
N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.80691133 702.5675892 0 0 LMSP03020017_LMSP03020023_LMSP03020010 DAJDHSUNMLBGKS-GWQJGLRPSA-N
PC(14:0/16:0) 4.146751842 705.5310595 C00157 HMDB0007965_HMDB0007934_HMDB0007869_HMDB07965_HMDB07869_HMDB07934 LMGP01010483_LMGP01011265_LMGP01010561_LMGP01010461_LMGP01010560_LMGP01010416_LMGP01010702_LMGP01010438_LMGP01010736_LMGP01010995_LMGP01010481_LMGP01010969_LMGP01010530_LMGP01010395 RFVFQQWKPSOBED-PSXMRANNSA-N
PE(14:0/20:3) 4.037390745 713.5003049 C00350 HMDB08929_HMDB08961_HMDB0008837_HMDB08868_HMDB08837_HMDB0008961_HMDB0008930_HMDB09089_HMDB0009154_HMDB0009121_HMDB09284_HMDB0008929_HMDB0009284_HMDB09154_HMDB0009349_HMDB0008836_HMDB09121_HMDB08836_HMDB0009089_HMDB09349_HMDB0008868_HMDB08930 LMGP02010904_LMGP02010600_LMGP02010041_LMGP02010659_LMGP02010047_LMGP02010417_LMGP02010570_LMGP02011219_LMGP02011224_LMGP02010685_LMGP02010442_LMGP02010874 XWFNQNWYEQUBPP-AXXMIQHMSA-N
Asp/Met/Met/Arg/Tyr 15.13528883 714.2813636 0 0 0 QVJKFALRQYSZOH-YFNVTMOMSA-N
PE(16:0(9Cp)/16:0(9Cp)) 4.061466645 715.5143918 C00350 HMDB0008867_HMDB09251_HMDB09088_HMDB08959_HMDB08928_HMDB08835_HMDB09283_HMDB0008835_HMDB09056_HMDB0008959_HMDB0009056_HMDB08867_HMDB0009283_HMDB08960_HMDB0009251_HMDB0008960_HMDB0009088_HMDB0008928 LMGP02010441_LMGP02011071_LMGP02010599_LMGP02010844_LMGP02011209_LMGP02010042_LMGP02010492_LMGP02011198_LMGP02010873_LMGP02011269_LMGP02010545_LMGP02010798_LMGP02011220_LMGP02010416_LMGP02011194_LMGP02010379 FTCITDHJQWUTEF-QQVMGQLUSA-N
N-(tetracosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.787413713 716.5829871 0 0 LMSP03020024_LMSP03020011 OMGHQYQULLCXMU-JXGHDCMNSA-N
PE(14:0/20:1) 4.093450027 717.5301761 C00350_C13877 HMDB0008958_HMDB0009055_HMDB09250_HMDB08958_HMDB09055_HMDB08926_HMDB0008834_HMDB0008926_HMDB0009250_HMDB0008990_HMDB08866_HMDB08927_HMDB08990_HMDB0008866_HMDB08834_HMDB0009218_HMDB0008927_HMDB09218 LMGP02010524_LMGP02010378_LMGP02010100_LMGP02010843_LMGP02010491_LMGP02010010_LMGP02010415_LMGP02010770_LMGP02010440_LMGP02010569_LMGP02010797_LMGP02011204_LMGP02010009_LMGP02010824_LMGP02010099_LMGP02010544_LMGP02010311_LMGP02011040_LMGP02010462 BPFXNETZQIVTNB-OBYUZFALSA-N
Glu/Glu/Glu/Lys/Trp 11.72295 719.3118153 0 0 0 QGGGWUHGXFWYMM-DUSBTPNUSA-N
Lys/Lys/Thr/Trp/Tyr 3.857545387 724.390406 0 0 0 LWRRKMNVSZUBLI-WITISDLNSA-N
SM(d18:2/18:0) 7.805061087 728.5835776 C00550 HMDB0012100_HMDB12101 LMSP03010050_LMSP03010051_LMSP03010029_LMSP03010048 NELGJAUZKNHZLS-NUIAMLAYSA-N
SM(d18:1/18:0) 7.803523305 730.5985993 C00550 HMDB0001348_HMDB01348_HMDB0062559 LMSP03010001 LKQLRGMMMAHREN-YJFXYUILSA-O
Asp/Lys/Lys/Arg/Trp 3.883851878 731.4082022 0 0 0 PLXDFMPDNNNPOF-GKKOWRRISA-N
PC(12:0/20:1) 4.127261098 731.5464409 C00157 HMDB0007904_HMDB0007872_HMDB08032_HMDB07904_HMDB0007873_HMDB08001_HMDB0008001_HMDB07969_HMDB08097_HMDB0008064_HMDB07873_HMDB0008032_HMDB08064_HMDB07872_HMDB0007969_HMDB0008097 LMGP01011525_LMGP01011757_LMGP01011389_LMGP01010567_LMGP01011582_LMGP01010492_LMGP01010566_LMGP01011439_LMGP01010490_LMGP01011329_LMGP01011479_LMGP01011413_LMGP01011805_LMGP01010882_LMGP01012145_LMGP01010883_LMGP01011500_LMGP01011352_LMGP01010493 BUFPMOFUFXIVNG-YWTUKGCKSA-N
SM(d16:0/20:0) 7.786008327 732.6128308 C00550 HMDB0012087_HMDB12087 LMSP03010053_LMSP03010054_LMSP03010020 YFAPMGSREHKRHM-IOLBBIBUSA-N
PC(16:0/16:0) 4.819775043 733.5624347 C00157 HMDB0007871_HMDB07871_HMDB0000564_HMDB00564_HMDB0008031 LMGP01010488_LMGP01010397_LMGP01011080_LMGP01011062_LMGP01010489_LMGP01010565_LMGP01010564_LMGP01010704_LMGP01010970_LMGP01010537_LMGP01010997_LMGP01010418_LMGP01011267_LMGP01010463_LMGP01010444_LMGP01010739 KILNVBDSWZSGLL-KXQOOQHDSA-N
PE(15:0/20:0) 5.739217423 733.5624457 C00350 HMDB0009219_HMDB08899_HMDB09219_HMDB0008899 LMGP02011212_LMGP02010173_LMGP02010625_LMGP02011168_LMGP02010401_LMGP02010825_LMGP02010357_LMGP02010463_LMGP02011164_LMGP02010418_LMGP02010171_LMGP02010178 NJGIRBISCGPRPF-KXQOOQHDSA-N
Cys/Gly/Trp/Trp/Trp 10.3728454 736.2786197 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N
PE(14:0/22:5) 4.008994448 737.4999042 C00350 HMDB08970_HMDB09191_HMDB0009581_HMDB0009063_HMDB09190_HMDB0009126_HMDB0008971_HMDB08877_HMDB0008970_HMDB0009386_HMDB0009190_HMDB0009095_HMDB09581_HMDB0009159_HMDB0008846_HMDB0008939_HMDB0009094_HMDB09126_HMDB0009191_HMDB08939_HMDB09094_HMDB09159_HMDB09095_HMDB09063_HMDB09030_HMDB0009451_HMDB09451_HMDB08971_HMDB09386_HMDB0008877_HMDB08845_HMDB0009030 LMGP02010644_LMGP02010450_LMGP02010665_LMGP02011217_LMGP02010692_LMGP02010939_LMGP02010664_LMGP02010968_LMGP02011105_LMGP02010750_LMGP02011221_LMGP02010721 OLTAMBWFMLAKHP-QOIQEGQCSA-N
NADP 16.43813335 743.0758514 C00006 HMDB00217_HMDB0000217 0 XJLXINKUBYWONI-NNYOXOHSSA-O
PE(20:4/P-18:1) 3.96075 749.5350876 C00350 HMDB09447_HMDB0009447 0 IQSPCSIULMCRPM-ZAJUHDLGSA-N
PE(O-18:1/20:4) 3.934426447 751.5528013 C00350 HMDB0005779_HMDB0011358_HMDB11358_HMDB05779 LMGP02030078_LMGP02030033_LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N
His/Arg/Arg/Val/Trp 6.920463682 752.4209235 0 0 0 RITMVMSRCCRSJC-KGRAHGMMSA-N
SM(d18:1/20:1) 7.775487263 756.6140443 0 0 LMSP03010059_LMSP03010058_LMSP03010060 MDRFMTLYKHBJTF-NQYLGBTJSA-N
PE(15:0/22:2) 5.10955154 757.5616236 C00350 HMDB10565_HMDB08909_HMDB0010565_HMDB0008909_HMDB09549_HMDB0009549 LMGP02010646_LMGP02010338_LMGP02010805_LMGP02011075_LMGP02010553_LMGP02010850_LMGP02010879_LMGP02010609_LMGP02010580_LMGP02010776_LMGP02010471_LMGP02010501_LMGP02010331_LMGP02010830_LMGP02010667_LMGP02010333_LMGP02011045 ZHZTYDTVUSPVLX-UQZFHPPLSA-N
PC(14:0/20:2) 4.106539397 757.5619031 C00157 HMDB0008296_HMDB0007912_HMDB0007880_HMDB0008101_HMDB0007973_HMDB07912_HMDB0008068_HMDB0008004_HMDB0008328_HMDB07880_HMDB08133_HMDB08005_HMDB08296_HMDB07973_HMDB0008005_HMDB08101_HMDB0008133_HMDB08068_HMDB08328_HMDB08004 LMGP01010887_LMGP01011559_LMGP01011808_LMGP01010932_LMGP01011373_LMGP01010688_LMGP01010678_LMGP01010745_LMGP01010589_LMGP01011504_LMGP01010920_LMGP01011837_LMGP01010933_LMGP01010689_LMGP01010591_LMGP01010926_LMGP01011398_LMGP01012147_LMGP01011449_LMGP01011761_LMGP01012035_LMGP01010687_LMGP01010592_LMGP01010587_LMGP01011336_LMGP01010586_LMGP01010588_LMGP01010727_LMGP01010590_LMGP01010728_LMGP01010594_LMGP01010585 IRYMXEVDAKMFIF-YBLKGUNISA-N
SM(d16:1/22:0) 7.790583347 758.6291892 C00550 HMDB12102_HMDB0012102 LMSP03010061_LMSP03010005 XNBRFUCJENKXCT-SVLGDMRNSA-N
PS(16:0/18:2) 3.792264797 759.5052679 0 HMDB0012358_HMDB0012388_HMDB12398_HMDB0012368_HMDB0012398_HMDB12358_HMDB0112541_HMDB0112567_HMDB0112278_HMDB12368_HMDB0112296_HMDB12388 LMGP03010286_LMGP03010128_LMGP03010756_LMGP03010901_LMGP03010066_LMGP03010881_LMGP03010531_LMGP03010232_LMGP03010877_LMGP03010891_LMGP03010560_LMGP03010103_LMGP03010976_LMGP03010485_LMGP03010179 ZGNVQERQNSXHHO-AOGDOVIASA-N
PE(37:1) 4.11630531 759.5773395 0 0 LMGP02010579_LMGP02010645_LMGP02010500_LMGP02010804_LMGP02010829_LMGP02010470_LMGP02010849_LMGP02010552_LMGP02010775_LMGP02010534_LMGP02011044_LMGP02011018_LMGP02010995_LMGP02010631 FJJABKKCKHMFRD-QCFYSATCSA-N
PC(14:0/20:1) 5.133865172 759.5773547 C00157_C13875 HMDB07879_HMDB0007879_HMDB07972_HMDB07971_HMDB0008003_HMDB08263_HMDB08295_HMDB08100_HMDB0008035_HMDB08003_HMDB0008100_HMDB0007971_HMDB08035_HMDB0008263_HMDB0007972_HMDB08067_HMDB0008067_HMDB07911_HMDB0007911_HMDB0008295 LMGP01010884_LMGP01010885_LMGP01011372_LMGP01010576_LMGP01011787_LMGP01011760_LMGP01011397_LMGP01010005_LMGP01010575_LMGP01011448_LMGP01011483_LMGP01011732_LMGP01011529_LMGP01012004_LMGP01010579_LMGP01010578_LMGP01011807_LMGP01011419_LMGP01010581_LMGP01010744_LMGP01011335_LMGP01011503_LMGP01012146 DMEBDXIQFIKNQR-OIJJMQLXSA-N
PE(15:0/22:1) 5.603512897 759.5773674 C00350 HMDB08908_HMDB0008908 0 MUWFEEOSXPAQIY-LQOXNGKESA-N
PS(16:0/18:1) 7.280563892 761.5188058 C13880 HMDB12367_HMDB0112274_HMDB0112540_HMDB0012387_HMDB0012377_HMDB0112512_HMDB12387_HMDB12357_HMDB0012357_HMDB0112277_HMDB0012367_HMDB12377_HMDB0112267 LMGP03010511_LMGP03010887_LMGP03010484_LMGP03010530_LMGP03010211_LMGP03010102_LMGP03010959_LMGP03010457_LMGP03010149_LMGP03010725_LMGP03010065_LMGP03010010_LMGP03010127_LMGP03010231_LMGP03010178_LMGP03010024_LMGP03010256_LMGP03010007 OIWCYIUQAVBPGV-DAQGAKHBSA-N
PC(35:6) 3.949874058 763.5168522 0 0 LMGP01012098_LMGP01011455_LMGP01011931_LMGP01011362_LMGP01011710_LMGP01011566 VRRBNIYSTZBWNF-PSYSMSQMSA-N
PS(16:0/18:0) 3.6761889 763.5358296 0 HMDB12356_HMDB0112511_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295 LMGP03010854_LMGP03010870_LMGP03010850_LMGP03010906_LMGP03010865_LMGP03010938_LMGP03010924_LMGP03010888_LMGP03010895_LMGP03010932_LMGP03010912 UYGORIHCWHGAJE-AARKOHAPSA-N
PE(16:0/22:1) 4.093469478 773.5942009 C00350 HMDB09517_HMDB09255_HMDB0009064_HMDB0008973_HMDB09064_HMDB09224_HMDB08941_HMDB0009485_HMDB0009224_HMDB0009517_HMDB08999_HMDB09485_HMDB09223_HMDB0009255_HMDB0008941_HMDB0009223_HMDB08973_HMDB0008999_HMDB09031_HMDB0009031 LMGP02010143_LMGP02010997_LMGP02010138_LMGP02010136_LMGP02010585_LMGP02010141_LMGP02010535_LMGP02010810_LMGP02010780_LMGP02011020_LMGP02010137_LMGP02011046_LMGP02010139_LMGP02010512_LMGP02010852_LMGP02010135 XMJSNHMFTISTET-AFASEBMKSA-N
PC(14:0/22:4) 4.088018187 781.5617302 C00157 HMDB08623_HMDB0008013_HMDB0008462_HMDB08138_HMDB07983_HMDB0008623_HMDB0008106_HMDB08202_HMDB08429_HMDB08106_HMDB0008107_HMDB08398_HMDB0008042_HMDB08014_HMDB08203_HMDB0008074_HMDB0008202_HMDB0007983_HMDB08170_HMDB0008429_HMDB0008073_HMDB07889_HMDB0008138_HMDB08042_HMDB0008203_HMDB08107_HMDB08234_HMDB07982_HMDB0008398_HMDB08073_HMDB0008014_HMDB0007982_HMDB0008170_HMDB08462_HMDB0008365_HMDB08074_HMDB0007889_HMDB08169_HMDB08013_HMDB0008234_HMDB0008169_HMDB08365 LMGP01012151_LMGP01011491_LMGP01010930_LMGP01011603_LMGP01010773_LMGP01010937_LMGP01010927_LMGP01012178_LMGP01010924_LMGP01011652_LMGP01010897_LMGP01010949_LMGP01012068_LMGP01010921_LMGP01011056_LMGP01010939_LMGP01010774_LMGP01011049_LMGP01012138_LMGP01010007_LMGP01011378_LMGP01012174_LMGP01010955_LMGP01012195_LMGP01011873_LMGP01012136_LMGP01012150_LMGP01010898_LMGP01010629_LMGP01011711 UDOCLKXJVMJFLD-CCHOKCMJSA-N
PS(16:0/20:4) 7.203374085 783.5049932 0 HMDB0012421_HMDB12361_HMDB0112303_HMDB12431_HMDB12402_HMDB0012361_HMDB0112788_HMDB12421_HMDB12392_HMDB0012392_HMDB0112450_HMDB0012371_HMDB0012412_HMDB12412_HMDB12371_HMDB0112410_HMDB0112490_HMDB0012431_HMDB0012402_HMDB0112374 LMGP03010436_LMGP03010038_LMGP03010023_LMGP03010596_LMGP03010108_LMGP03010330_LMGP03010789_LMGP03010886_LMGP03010219_LMGP03010378_LMGP03010874_LMGP03010859_LMGP03010880 DKLQKRSJZISZKW-KNFJROLASA-N
SM(d18:2/22:0) 7.775879975 784.646396 C00550 HMDB0012104_HMDB12104 LMSP03010092_LMSP03010072 APNZBDYCMWLVNM-NWHASJFHSA-N
PE(39:2) 5.062257942 785.5926562 0 0 LMGP02010888_LMGP02010859_LMGP02010813_LMGP02011000_LMGP02010616_LMGP02010559_LMGP02011079_LMGP02011049_LMGP02010783_LMGP02010587_LMGP02011023_LMGP02010674 SEHASXPRKLRHPR-VZDDXLEPSA-N
PC(18:1/18:1) 4.086951505 785.5927459 C00157 HMDB0062690_HMDB07888_HMDB0008103_HMDB0008011_HMDB08590_HMDB08070_HMDB07920_HMDB00593_HMDB0008071_HMDB0008559_HMDB0008039_HMDB0000593_HMDB0008299_HMDB08135_HMDB0007979_HMDB0008590_HMDB08011_HMDB0008331_HMDB08559_HMDB0008070_HMDB08103_HMDB0007888_HMDB0007920_HMDB08039_HMDB0008135_HMDB07979_HMDB08071_HMDB08299_HMDB08331 LMGP01010841_LMGP01010851_LMGP01011469_LMGP01010836_LMGP01011405_LMGP01010890_LMGP01010892_LMGP01010857_LMGP01011489_LMGP01012133_LMGP01011841_LMGP01012037_LMGP01011567_LMGP01010876_LMGP01010862_LMGP01012148_LMGP01012163_LMGP01012219_LMGP01010868_LMGP01011737_LMGP01010866_LMGP01010766_LMGP01011377_LMGP01010858_LMGP01011812_LMGP01010865_LMGP01010873_LMGP01010966_LMGP01012007_LMGP01010871_LMGP01010860_LMGP01010837_LMGP01011538_LMGP01011765_LMGP01010764_LMGP01010849_LMGP01010765_LMGP01010855_LMGP01010935_LMGP01010853_LMGP01010768 SNKAWJBJQDLSFF-YEUCEMRASA-N
SM(d16:1/24:0) 7.778224252 786.6616634 C00550 HMDB12103_HMDB0012103 LMSP03010073_LMSP03010006 ZMVICCPXQQIKAC-TWKUQIQBSA-N
PS(18:0/18:2) 3.753190725 787.5367274 0 HMDB0012390_HMDB0112570_HMDB0112288_HMDB0012400_HMDB12380_HMDB0112346_HMDB0112544_HMDB12390_HMDB0012380_HMDB0112761_HMDB0112302_HMDB12400 LMGP03010294_LMGP03010728_LMGP03010031_LMGP03010461_LMGP03010107_LMGP03010758_LMGP03010030_LMGP03010265_LMGP03010564_LMGP03010135_LMGP03010197_LMGP03010489_LMGP03010217_LMGP03010876_LMGP03010535 AGTPCXBHIGMTEU-NREGDSCDSA-N
PE(39:1) 5.042501485 787.6075845 0 0 LMGP02010834_LMGP02010782_LMGP02010812_LMGP02011022_LMGP02010586_LMGP02010999_LMGP02010858_LMGP02010649_LMGP02011048_LMGP02010558 BFSQUORFEZERPH-NYJULOOZSA-N
PC(14:0/22:1) 4.10465682 787.6078456 C00157 HMDB08526_HMDB0008038_HMDB08037_HMDB0008037_HMDB08010_HMDB08266_HMDB0008526_HMDB08298_HMDB0008298_HMDB0008010_HMDB07919_HMDB0007978_HMDB0008069_HMDB08038_HMDB07978_HMDB0007887_HMDB0008102_HMDB07887_HMDB08558_HMDB08069_HMDB0008558_HMDB08102_HMDB0007919_HMDB0008266 LMGP01010750_LMGP01010754_LMGP01010756_LMGP01010618_LMGP01010761_LMGP01010840_LMGP01010758_LMGP01012218_LMGP01011488_LMGP01010751_LMGP01011376_LMGP01011404_LMGP01011037_LMGP01010753_LMGP01011736_LMGP01011811_LMGP01012129_LMGP01011790_LMGP01011980_LMGP01010888_LMGP01011510_LMGP01011468_LMGP01011764_LMGP01011456_LMGP01010759_LMGP01011537_LMGP01012006_LMGP01011957 LOVKBDFNFACEND-HSEDGGQWSA-N
Gly/Arg/Trp/Trp/Trp 4.337491665 789.3728112 0 0 0 WMNYESZXFODRBR-BBACVFHCSA-N
PS(18:0/18:1) 7.209883358 789.5498296 C02737 HMDB0010163_HMDB0112286_HMDB0112287_HMDB0112708_HMDB0112543_HMDB12389_HMDB0112279_HMDB0012389_HMDB0112515_HMDB10163 LMGP03010106_LMGP03010216_LMGP03010702_LMGP03010025_LMGP03010134_LMGP03010727_LMGP03010967_LMGP03010264_LMGP03010186_LMGP03010034_LMGP03010514_LMGP03010679_LMGP03010534_LMGP03010460_LMGP03010488_LMGP03010238 AJFWREUFUPEYII-PAHWMLEVSA-N
PS(18:0/18:0) 3.671886118 791.5666052 0 HMDB0112514_HMDB0112300_HMDB0112707_HMDB12378_HMDB0012378_HMDB0112345 LMGP03010921_LMGP03010678_LMGP03010864_LMGP03010459_LMGP03010911_LMGP03010036_LMGP03010848_LMGP03010035_LMGP03010237 TZCPCKNHXULUIY-RGULYWFUSA-N
PG(16:0/22:6) 3.578513887 794.5087201 0 HMDB0010683_HMDB0010669_HMDB10668_HMDB0010655_HMDB0116584_HMDB10584_HMDB0010684_HMDB0010597_HMDB10684_HMDB0116629_HMDB0010584_HMDB10598_HMDB10669_HMDB10655 LMGP04010041_LMGP04010632_LMGP04010446_LMGP04010846_LMGP04010574_LMGP04010604_LMGP04010603_LMGP04010857_LMGP04010388_LMGP04010416_LMGP04010878_LMGP04010875 HUFCXYMYEWLLHT-XNTJBMDASA-N
Acacetin 7-O-[6''-O-glucosyl-2''-O-(3'''-acetylrhamnosyl)glucoside 12.9588232 796.2425759 0 0 LMPK12110465_LMPK12110459_LMPK12110466 CQOUYNHJMDGOBI-FKPZTOAXSA-N
SM(d18:2/23:0) 7.769016708 798.6622241 0 0 LMSP03010075 JBDGKEXQKCCQFK-JWQIMADESA-N
SM(d18:1/23:0) 7.767174123 800.6773375 C00550 HMDB12105_HMDB0012105 LMSP03010076_LMSP03010078 SXZWBNWTCVLZJN-NMIJJABPSA-N
PC(16:0/22:6) 4.021123535 805.5626767 C00157 HMDB08212_HMDB0008148_HMDB0008083_HMDB08148_HMDB08467_HMDB08179_HMDB08147_HMDB08022_HMDB0008434_HMDB0008212_HMDB08243_HMDB08178_HMDB08404_HMDB0008371_HMDB0008339_HMDB08403_HMDB08211_HMDB0008404_HMDB08024_HMDB08498_HMDB08116_HMDB08434_HMDB0008116_HMDB0008498_HMDB08499_HMDB0008022_HMDB0008467_HMDB0008178_HMDB0008499_HMDB08339_HMDB0008243_HMDB08370_HMDB0007991_HMDB07991_HMDB0008179_HMDB0008370_HMDB0008024_HMDB0008403_HMDB0008725_HMDB0008211_HMDB08083_HMDB08725_HMDB0008147_HMDB08371 LMGP01010653_LMGP01010652_LMGP01012175_LMGP01011662_LMGP01011909_LMGP01010844_LMGP01010908_LMGP01011115_LMGP01012141_LMGP01012137_LMGP01012212_LMGP01011051_LMGP01011721_LMGP01011057_LMGP01012200_LMGP01011881_LMGP01011691_LMGP01012216_LMGP01011880_LMGP01010907_LMGP01012179_LMGP01010650_LMGP01012140_LMGP01011851_LMGP01010944_LMGP01011116_LMGP01012171_LMGP01010943_LMGP01012201 IESVDEZGAHUQJU-ZLBXKVHBSA-N
PC(16:0/22:5) 4.049507395 807.577976 C00157 HMDB08337_HMDB0008115_HMDB08146_HMDB08115_HMDB08466_HMDB0008369_HMDB08306_HMDB08497_HMDB0008337_HMDB08369_HMDB07990_HMDB0008306_HMDB08081_HMDB0008402_HMDB0008627_HMDB0008465_HMDB08177_HMDB0008082_HMDB08432_HMDB0008081_HMDB0008497_HMDB0008338_HMDB08139_HMDB08050_HMDB08210_HMDB08114_HMDB0008433_HMDB0008210_HMDB0008177_HMDB0008050_HMDB0007990_HMDB08627_HMDB0007989_HMDB08082_HMDB08242_HMDB0008139_HMDB0008146_HMDB08338_HMDB0008242_HMDB0008021_HMDB07989_HMDB08433_HMDB08021_HMDB0008114_HMDB08402_HMDB0008432 LMGP01012073_LMGP01012211_LMGP01012170_LMGP01011908_LMGP01010805_LMGP01011720_LMGP01010905_LMGP01011879_LMGP01011690_LMGP01012199_LMGP01010807_LMGP01012157_LMGP01011850_LMGP01012165_LMGP01011661_LMGP01011821_LMGP01011849_LMGP01011633_LMGP01011497_LMGP01012156_LMGP01012208_LMGP01011937_LMGP01010645_LMGP01010647_LMGP01010648_LMGP01010906 MWXAIAMSOXOQJK-JIXVGTEKSA-N
PC(16:0/22:4) 4.02295589 809.5929776 C00157 HMDB08368_HMDB08209_HMDB0008112_HMDB08464_HMDB0008336_HMDB08626_HMDB08113_HMDB0008305_HMDB08336_HMDB08049_HMDB08079_HMDB08431_HMDB08080_HMDB0008176_HMDB0008464_HMDB08401_HMDB0008431_HMDB0008079_HMDB08400_HMDB0008049_HMDB08112_HMDB0008304_HMDB08305_HMDB07988_HMDB08176_HMDB08241_HMDB0008241_HMDB08304_HMDB08273_HMDB0008080_HMDB0007988_HMDB08367_HMDB08145_HMDB0008145_HMDB0008368_HMDB0008401_HMDB08048_HMDB0008626_HMDB0008113_HMDB0008209_HMDB0008367_HMDB0008273_HMDB0008048_HMDB0008400 LMGP01011609_LMGP01010804_LMGP01012206_LMGP01012144_LMGP01012155_LMGP01011719_LMGP01011689_LMGP01011907_LMGP01012154_LMGP01011632_LMGP01010803_LMGP01010802_LMGP01011848_LMGP01011819_LMGP01012197_LMGP01011878_LMGP01010904_LMGP01011660_LMGP01011796_LMGP01010643_LMGP01010642_LMGP01011820_LMGP01012198_LMGP01012072 IRWRFKUTKSUFST-MDYGELLQSA-N
SM(d42:3) 7.755984192 810.6619373 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N
PS(18:0/20:4) 6.969827137 811.5372115 C02737 HMDB0112522_HMDB0112431_HMDB12393_HMDB0112472_HMDB0012433_HMDB10165_HMDB0112550_HMDB12423_HMDB0112497_HMDB0112549_HMDB0012423_HMDB12383_HMDB0112791_HMDB0112455_HMDB0112352_HMDB0112575_HMDB0012393_HMDB12433_HMDB0010165_HMDB0012383 LMGP03010386_LMGP03010335_LMGP03010444_LMGP03010542_LMGP03010630_LMGP03010601_LMGP03010358_LMGP03010543_LMGP03010965_LMGP03010949_LMGP03010793_LMGP03010039_LMGP03010571_LMGP03010414 IULWELDCBXQXED-DWOSIAKHSA-N
SM(d18:2/24:0) 7.764579565 812.6775731 C00550 HMDB12107_HMDB0012107 LMSP03010081_LMSP03010007 DACOGJMBYLZYDH-GXJPFUDISA-N
SM(d18:1/24:0) 7.758713647 814.6923262 0 HMDB11697_HMDB0011697 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O
PS(16:0/22:2) 3.669428692 815.567015 0 HMDB0112519_HMDB0112572_HMDB0112547_HMDB0112351_HMDB0112412_HMDB0112376_HMDB0112764_HMDB0112429 LMGP03010960_LMGP03010200_LMGP03010540_LMGP03010569_LMGP03010684_LMGP03010498_LMGP03010302_LMGP03010762_LMGP03010223_LMGP03010956_LMGP03010950_LMGP03010356_LMGP03010732 YEKGDVVXEDFZAD-MSHCTOOZSA-N
PS(16:1/22:0) 3.664209253 817.5814712 0 HMDB0112411_HMDB0112375_HMDB0112545_HMDB0112364_HMDB0112711_HMDB0112518 LMGP03010272_LMGP03010199_LMGP03010951_LMGP03010539_LMGP03010957_LMGP03010961_LMGP03010467_LMGP03010683_LMGP03010222_LMGP03010497_LMGP03010731_LMGP03010706 SGXZEEXNPGEKSF-ZOMJBIPJSA-N
SM(d18:2/25:0) 7.745539828 826.6933779 0 0 LMSP03010082_LMSP03010083 PBROMOQAZGFDHQ-GPQOMLTASA-N
N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine 7.691882512 828.7096812 0 0 LMSP03010027_LMSP03010087_LMSP03010086 JONXXLXMISNQNG-BXMSAMRLSA-N
PC(18:0/22:6) 4.01834909 833.5938117 C00157 HMDB0008440_HMDB0008631_HMDB08314_HMDB0008314_HMDB0008727_HMDB0008505_HMDB08089_HMDB08088_HMDB0008345_HMDB0008088_HMDB0008122_HMDB08376_HMDB0008057_HMDB08473_HMDB08121_HMDB08601_HMDB08727_HMDB0008377_HMDB08153_HMDB08251_HMDB08122_HMDB08345_HMDB08409_HMDB08631_HMDB0008089_HMDB0008376_HMDB0008121_HMDB08505_HMDB0008153_HMDB0008409_HMDB08440_HMDB0008251_HMDB08057_HMDB0008601 LMGP01012107_LMGP01010912_LMGP01011828_LMGP01010822_LMGP01010846_LMGP01010821_LMGP01011917_LMGP01012079_LMGP01011888_LMGP01011945_LMGP01010823_LMGP01011728_LMGP01011858_LMGP01011639_LMGP01012051 FAUYAENFVCNTAL-PFFNLMTBSA-N
PC(18:0/22:5) 3.998833347 835.6071946 C00157 HMDB08218_HMDB0008343_HMDB0008504_HMDB08375_HMDB08472_HMDB08313_HMDB08312_HMDB08629_HMDB0008250_HMDB08056_HMDB08055_HMDB08630_HMDB08504_HMDB08344_HMDB0008568_HMDB0008344_HMDB08407_HMDB0008055_HMDB0008439_HMDB0008185_HMDB0008056_HMDB08343_HMDB08120_HMDB08568_HMDB0008630_HMDB08250_HMDB08087_HMDB0008629_HMDB08600_HMDB08439_HMDB0008313_HMDB0008600_HMDB0008087_HMDB0008312_HMDB0008472_HMDB0008281_HMDB0008120_HMDB08185_HMDB0008599_HMDB08599_HMDB08281_HMDB0008407_HMDB0008218_HMDB0008375 LMGP01012191_LMGP01011887_LMGP01012050_LMGP01012188_LMGP01012225_LMGP01010816_LMGP01011697_LMGP01012204_LMGP01012231_LMGP01011668_LMGP01011727_LMGP01011800_LMGP01010818_LMGP01012160_LMGP01010911_LMGP01011613_LMGP01012214_LMGP01012020_LMGP01012183_LMGP01011857_LMGP01012078_LMGP01012049_LMGP01011827_LMGP01011916_LMGP01011944 GLPAGCOJQYNMCC-NEEAVLKMSA-N
PC(MonoMe(11,3)/MonoMe(11,3)) 3.726037018 837.5503618 0 HMDB0061440 0 IATWLRHXKRGRPF-UHFFFAOYSA-O
SM(d18:1/26:1) 7.727139207 840.7083972 C00550 HMDB0013461 LMSP03010009 YXEXWUZHFGYOHJ-UOJCCMJYSA-N
SM(d18:1/26:0) 7.737754135 842.7226879 C00550 HMDB11698_HMDB0011698 LMSP03010010 VRAWSAPVSSLIRI-MVUJCARGSA-O
PS(52:0) 3.680546287 1027.78111 0 0 LMGP03010041 DMBATYOPPCIICJ-YWPJBLNKSA-N
METABOLITES_END
#END