#METABOLOMICS WORKBENCH Ghizal_20230723_215836 DATATRACK_ID:4181 STUDY_ID:ST002792 ANALYSIS_ID:AN004543 PROJECT_ID:PR001740
VERSION 1
CREATED_ON July 24, 2023, 8:29 am
#PROJECT
PR:PROJECT_TITLE Chemoproteomics validates selective targeting of Plasmodium M1 alanyl
PR:PROJECT_TITLE aminopeptidase as a cross-species strategy to treat malaria
PR:PROJECT_SUMMARY All current treatments for malaria are threatened by drug resistance, and new
PR:PROJECT_SUMMARY drug candidates that act on novel pathways are urgently needed. Here, we
PR:PROJECT_SUMMARY describe MIPS2673, a selective inhibitor of the Plasmodium M1 alanyl
PR:PROJECT_SUMMARY metalloaminopeptidase, which displays excellent in vitro antimalarial activity
PR:PROJECT_SUMMARY with no significant host cell toxicity. Biochemical assays revealed potent
PR:PROJECT_SUMMARY inhibition of recombinant Plasmodium falciparum (PfA-M1) and Plasmodium vivax
PR:PROJECT_SUMMARY (Pv-M1) M1 metalloaminopeptidases, with selectivity over other Plasmodium and
PR:PROJECT_SUMMARY human aminopeptidases. Orthogonal chemoproteomic methods based on thermal
PR:PROJECT_SUMMARY stability and limited proteolysis reproducibly identified PfA-M1 as the sole
PR:PROJECT_SUMMARY target of MIPS2673 in parasites from approximately 2,000 detected proteins.
PR:PROJECT_SUMMARY Furthermore, the limited proteolysis approach enabled estimation of the binding
PR:PROJECT_SUMMARY site on PfA-M1 to within ~5 Å of that determined by X-ray crystallography.
PR:PROJECT_SUMMARY Functional investigation by untargeted metabolomics further demonstrated that
PR:PROJECT_SUMMARY MIPS2673 inhibits the key role of PfA-M1 in haemoglobin digestion. Combined, our
PR:PROJECT_SUMMARY proteomics and metabolomics target deconvolution strategies provided unbiased
PR:PROJECT_SUMMARY confirmation of the on-target activity of a PfA-M1 inhibitor, and validated
PR:PROJECT_SUMMARY selective inhibition of this enzyme as a promising multi-stage and cross-species
PR:PROJECT_SUMMARY antimalarial strategy.
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 Chemoproteomics validates selective targeting of Plasmodium M1 alanyl
ST:STUDY_TITLE aminopeptidase as a cross-species strategy to treat malaria
ST:STUDY_SUMMARY All current treatments for malaria are threatened by drug resistance, and new
ST:STUDY_SUMMARY drug candidates that act on novel pathways are urgently needed. Here, we
ST:STUDY_SUMMARY describe MIPS2673, a selective inhibitor of the Plasmodium M1 alanyl
ST:STUDY_SUMMARY metalloaminopeptidase, which displays excellent in vitro antimalarial activity
ST:STUDY_SUMMARY with no significant host cell toxicity. Biochemical assays revealed potent
ST:STUDY_SUMMARY inhibition of recombinant Plasmodium falciparum (PfA-M1) and Plasmodium vivax
ST:STUDY_SUMMARY (Pv-M1) M1 metalloaminopeptidases, with selectivity over other Plasmodium and
ST:STUDY_SUMMARY human aminopeptidases. Orthogonal chemoproteomic methods based on thermal
ST:STUDY_SUMMARY stability and limited proteolysis reproducibly identified PfA-M1 as the sole
ST:STUDY_SUMMARY target of MIPS2673 in parasites from approximately 2,000 detected proteins.
ST:STUDY_SUMMARY Furthermore, the limited proteolysis approach enabled estimation of the binding
ST:STUDY_SUMMARY site on PfA-M1 to within ~5 Å of that determined by X-ray crystallography.
ST:STUDY_SUMMARY Functional investigation by untargeted metabolomics further demonstrated that
ST:STUDY_SUMMARY MIPS2673 inhibits the key role of PfA-M1 in haemoglobin digestion. Combined, our
ST:STUDY_SUMMARY proteomics and metabolomics target deconvolution strategies provided unbiased
ST:STUDY_SUMMARY confirmation of the on-target activity of a PfA-M1 inhibitor, and validated
ST:STUDY_SUMMARY selective inhibition of this enzyme as a promising multi-stage and cross-species
ST:STUDY_SUMMARY antimalarial strategy.
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 - 73_irbcs_p_1 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_1
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_2 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_2
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_3 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_3
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_4 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_1 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_1
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_2 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_2
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_3 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_3
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_4 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_5 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_5
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_6 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_6
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_7 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_7
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_8 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_8
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_9 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_9
#COLLECTION
CO:COLLECTION_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
CO:COLLECTION_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
CO:COLLECTION_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
CO:COLLECTION_SUMMARY 10x the EC50 of MIPS2673 for 1 h, after which metabolites were extracted. During
CO:COLLECTION_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
CO:COLLECTION_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
CO:COLLECTION_SUMMARY supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
CO:COLLECTION_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
CO:COLLECTION_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
CO:COLLECTION_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
CO:COLLECTION_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
CO:COLLECTION_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
CO:COLLECTION_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
CO:COLLECTION_SUMMARY sample.
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
TR:TREATMENT_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
TR:TREATMENT_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
TR:TREATMENT_SUMMARY 10x the EC50 of MIPS2673 for 1 h, after which metabolites were extracted. During
TR:TREATMENT_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
TR:TREATMENT_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
TR:TREATMENT_SUMMARY supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
TR:TREATMENT_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
TR:TREATMENT_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
TR:TREATMENT_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
TR:TREATMENT_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
TR:TREATMENT_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
TR:TREATMENT_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
TR:TREATMENT_SUMMARY sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
SP:SAMPLEPREP_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
SP:SAMPLEPREP_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
SP:SAMPLEPREP_SUMMARY 10x the EC50 of MIPS2673 for 1 h, after which metabolites were extracted. During
SP:SAMPLEPREP_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
SP:SAMPLEPREP_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
SP:SAMPLEPREP_SUMMARY supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
SP:SAMPLEPREP_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
SP:SAMPLEPREP_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
SP:SAMPLEPREP_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
SP:SAMPLEPREP_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
SP:SAMPLEPREP_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
SP:SAMPLEPREP_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
SP:SAMPLEPREP_SUMMARY sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME ZIC-pHILIC (150 x 4.6mm,5um) equipped with a guard (SeQuant,Merck)
CH:SOLVENT_A 100% water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 0% B to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to
CH:FLOW_GRADIENT 80% B at 24 min until 32 min.
CH:FLOW_RATE 0.3 ml/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS 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 peak height
MS_METABOLITE_DATA_START
Samples 73_irbcs_p_1 73_irbcs_p_2 73_irbcs_p_3 73_irbcs_p_4 DMSO_iRBC_p_1 DMSO_iRBC_p_2 DMSO_iRBC_p_3 DMSO_iRBC_p_4 DMSO_iRBC_p_5 DMSO_iRBC_p_6 DMSO_iRBC_p_7 DMSO_iRBC_p_8 DMSO_iRBC_p_9
Factors treatment:MIPS2673 treatment:MIPS2673 treatment:MIPS2673 treatment:MIPS2673 treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO
Hydroxyphenylacetylglycine 467794 469478 500587 561143 520390 362673 524166 619894 567871 545644 544490 469929 405354
4-Amino-4-deoxychorismate 223311 257419 527980 268809 240733 202289 406127 467737 450778 444995 263229 245899 208845
Orotidine 1067154 4736996 14604110 9965170 507133 604065 1312015 1578106 2120125 2171568 1358646 4021982 9603606
Bis(4-isothiocyanatobutyl) disulfide 139928 124780 143976 202885 157076 117859 662121 216071 414490 526572 117914 127532 144338
sulfoglutathione 134552 240249 123020 89792 204517 87702 149782 178096 247047 132053 151106 210177 100666
2-Amino-9,10-epoxy-8-oxodecanoic acid 32274 54797 97244 49420 31833 48953 67359 87148 69525 41645 48144 36564 40290
Glu/Val 119987 92291 90449 78363 43974 49407 69944 81451 64496 45146 60673 41189 53101
Asn/Cys/Cys 1595264 1384374 1291774 1454752 1169814 954841 1210081 1211238 1210537 1493027 1518043 1457411 1505794
Xylobiose 61620 90058 169213 101691 78501 83339 76105 109536 103944 105818 92311 80971 101321
Ile/Asn 99513 78892 89400 94322 12704 16572 10620 18739 20691 23486 6018 11420 7832
1-deoxy-1-morpholino-D-fructose 148117 233327 371612 213814 176878 198142 145023 165258 93432 98114 203713 187586 232238
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 67719 205127 192578 96709 71229 127154 167712 192705 249571 219377 104677 167015 98190
N-(1-Deoxy-1-fructosyl)threonine 1635367 4827222 5975693 2804532 7837599 2240652 6069516 4809815 10154370 11583849 1580697 8632213 3257179
Val/Val 126959 144946 73424 49942 0 0 0 0 0 0 0 0 0
Oxidized Photinus luciferin 59889 57265 62387 54330 41534 62076 74718 84243 68845 52912 43317 47303 54240
xanthurenic acid 8-O-sulfate 39887 59533 53291 56616 56842 56979 43422 63236 110398 103633 51004 68358 39684
aminopyrrolnitrin 12237 67880 101464 76085 31560 49550 66652 60214 56354 69761 27624 65393 84723
nicotine blue leuco form 34945 38468 90849 69807 73398 64370 77730 73446 33248 52174 48322 35374 50799
Bendiocarb 68290 66694 64453 53296 39986 49568 55742 43405 49058 64956 66405 60720 54931
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 527695 823726 741437 594523 532347 398076 649974 686930 454115 549982 465477 497933 459239
Phe/Gly 188314 286803 222492 148521 41444 0 0 0 0 0 61945 37513 0
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 779813 869759 479721 482840 517649 541912 432534 264771 240134 499671 835540 660647 820354
Methocarbamol 254402 315882 114628 181860 42059 140362 65937 131361 110282 88238 253992 198038 120435
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 896894 1717431 2849575 1383802 727795 1245006 3334370 5813792 5427564 2824051 1357196 1112654 849108
N-Acetylneuraminic acid 24273 75391 47697 18343 22704 143112 47533 63805 177567 82349 37537 55584 23900
CMP-2-aminoethylphosphonate 660500 1070271 1641821 1083092 773845 1001862 1508730 2172738 2641413 2678751 825049 1014704 987956
Met/Cys/Cys 5643736 7033220 12829383 7129957 6634311 6652729 9119529 10014241 8115076 8140576 7447148 6298789 6343029
N-Nonanoylglycine 210497 365569 214498 226569 63151 162422 181607 166208 169641 178590 155603 190973 120887
Lys/Val 461231 331192 338489 334864 46848 38756 0 20435 19494 84792 43434 53792 33450
Bergaptol 293864 273452 143896 188420 236226 275449 266706 348818 286858 244074 312660 259894 315302
Indoleacrylic acid 1013997 1590062 897360 577061 249524 370748 4301962 4491771 4205967 4523479 1187784 1243773 543176
Indolepyruvate 23085 44290 31816 10602 0 6553 116755 132265 98610 115354 35750 30866 11532
6-Methoxy-3-(2-thiazolyl)-1H-indole 418644 362517 297127 384345 337590 356209 233618 314141 239736 253897 420791 338797 387407
1-Methoxyspirobrassinin 12912 110665 356178 233609 138730 234412 211729 283296 76370 61033 0 79913 246266
Pyrogallol-2-O-glucuronide 159657 143058 222460 228732 147990 92056 80295 113426 88356 90227 238490 153440 164448
Quinalphos 341321 692806 991347 558620 369148 238648 718979 1150744 475400 315887 353699 505321 946351
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 257047 250327 390451 259142 195669 133706 214977 258201 226025 303510 311605 253080 281828
Phe/Ala 63864 67423 0 0 0 0 0 0 0 0 0 0 0
5-methoxycarbonylmethyluridine 0 0 0 0 0 0 0 0 0 0 0 0 0
N-D-Glucosylarylamine 209801 420355 185051 207733 200697 89087 166823 198235 233816 211179 231796 280949 188767
Glu/Gly/Val 88552 70073 90182 96780 9478 0 0 0 0 18763 11732 0 0
Avenic acid A 654452 857377 1123907 688825 607619 626614 578743 914428 675407 746457 795100 714657 652775
Alpha-Lactose 134173 46542 94386 47320 100949 72392 74731 117291 71843 166957 79250 65789 50937
melibionate 0 53981 127956 77173 35797 38574 87864 170006 104975 108857 0 45746 58815
Lactosamine 1151947 1558090 2593084 1691513 1781184 1384634 1854102 2621778 1256605 1612660 1688058 1493996 1618436
(2S,3R,-2-amino-4-dodecene-1,3-diol 112715 196810 40230 61282 0 34697 85931 70555 76974 45343 80407 35030 13053
Galactinoldihydrate 134139 336355 307982 235058 201962 418576 387475 592346 414623 464293 176612 345276 181194
dodecyl sulfate 179281 215816 2535113 902841 187562 77546 357764 396541 214816 227723 594016 217773 133881
5'-Hydroxylornoxicam 18669 9962 18715 21062 0 7159 66709 76520 42910 60990 26139 36281 24087
[2-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butoxy]sulfonic acid 234639 236866 270480 272147 183658 190892 187597 201117 272968 213229 265613 272720 263770
Acetyl-N-formyl-5-methoxykynurenamine 0 18907 59163 0 0 18585 185738 437567 114373 56166 0 52860 0
dithiolgliotoxin 107797 88840 92307 64428 58380 63066 52821 44190 49645 54635 102620 96157 64548
Phe/Asp 33606 27021 23724 18652 0 0 0 0 0 8991 0 0 0
Phe/Thr 278197 253303 166120 165018 0 0 0 0 0 0 0 0 0
Asp/Asp/Pro 57957 69550 58026 37205 35961 46293 82216 101542 37643 34677 64219 62783 34729
Ala/Ala/Asp/Ser 29521 196987 337337 68648 117572 109777 103537 259365 449949 301288 0 346752 94145
Glu/Ser/Val 48958 50112 46837 45270 49577 64361 58358 116372 141380 54048 63849 45436 46877
Ile/Gly/Val 38951 39204 48304 74162 8050 29310 0 0 5829 43626 20292 0 40475
{[-2-(phenylmethylidene)heptyl]oxy}sulfonic acid 83560 110312 124753 95803 95447 79676 117083 128270 122226 119017 102413 101468 79096
Dide-O-methylsimmondsin 63494 104198 90865 95942 75771 86345 113311 110274 112140 142614 49076 108477 85359
Nitrendipine 1294647 1771804 2009293 1488806 0 0 0 0 0 0 0 0 0
6-Heptenyl glucosinolate 82563 63496 90184 69092 85615 51659 67029 76587 95215 164574 117272 74647 83710
2-methyl-tridecanedioic acid 78425 884743 0 107057 711737 16792 22680 213554 1695713 624673 36889 46722 126255
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 227634 228822 195290 185276 206983 185406 84899 167274 102449 104595 214531 235223 224082
ancymidol 510614 408261 642734 511150 337015 317506 369089 376694 341136 632017 652040 422383 458824
Ala/Ala/Tyr 43821 22187 22592 82570 0 0 0 0 0 0 0 0 0
2-(glutathion-S-yl)-2-methylbut-3-enoate 71226 86548 111927 87777 79818 78494 105405 167211 124554 124946 76855 93170 75177
Adenosine diphosphate ribose 55750 66478 91318 41371 54223 0 41037 106805 101974 114216 37106 33810 48042
Glu/Met/Pro 5201 7751 22325 0 17707 7779 33324 80415 67978 26620 9083 7288 9013
Cys/Cys/Ser/Ser/Ser 596519 413474 378288 541782 434255 304030 431552 321136 288130 507011 631202 413201 553572
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 33761 45675 50717 34819 21551 41306 78702 63487 78311 57626 21406 27343 26894
hydrogen trioxo[3-(1-chromen-1-ylium-2-yl)phenoxy]--sulfanuide 84286 152660 146360 88229 76175 105166 167138 182661 278428 247926 100401 89791 58438
Flunitrazepam 191928 411178 268151 185822 197756 320809 316574 278574 237780 268789 214551 249238 83558
N-Butyl-beta-carboline-3-carboxylate 2250944 1523885 2056589 1596295 1440729 1079116 1399036 1029176 946601 1833080 2587475 1662873 1874876
[1-(4-methoxyphenyl)-3-phenylpropoxy]sulfonic acid 183895 202538 185764 189934 190645 121400 121171 134706 125178 127225 188330 201092 181368
Trp/Pro 108115 73534 51270 75198 18592 16432 0 7427 14468 15868 19042 13119 12690
Formylfusarochromanone 50576 54129 100725 71318 107946 89315 267886 231100 51348 122428 71031 61924 85700
Asn/Cys/Tyr 26831 39418 22349 20972 23839 15968 72523 90176 54607 66581 30741 30759 41654
2-(4-sulfophenyl)decane 518759 368092 342738 305245 547982 1609705 2447303 1074092 280192 793298 753459 393798 71510
Palmitoleic acid 488367 333592 702900 728060 511233 575877 773093 843710 1233643 1038449 646106 420470 594067
Palmitic acid 1609551 2290832 1760417 1834030 1686059 1562367 1739285 1876791 1586356 1870857 1664121 2209252 1634727
Triazolam 0 0 0 0 0 0 38898 32570 83784 45663 0 0 0
Asn/Asp/Asp/Pro 137703 213028 197313 193352 120361 88117 248124 222622 247786 236149 179791 144083 153597
Cys/Asp/Asp/Gly/Asn 64500 77615 55051 42157 38218 0 73775 64674 40764 118635 80250 71339 60420
Asn/Asn/Asp/Pro 62145 127779 112895 48951 52323 65534 54072 133387 83473 54585 60466 94307 57050
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 348510 443637 271485 329290 271484 281531 265562 202289 120318 245437 444959 314828 334089
Phytuberin 331397 545394 3043218 765155 600171 1121062 1165345 404177 332189 358521 481025 2569385 1069227
Uridine diphosphate-N-acetylgalactosamine 730562 1128465 2453901 2073435 991028 1073391 1237637 1567270 921281 995922 766287 1115052 1920545
Cys/Gly/His/Ser/Ser 62220 177451 159982 135172 33800 108973 109568 224015 103356 145127 74539 147070 138401
Ala/Cys/Cys/Cys/Glu 131175 273864 274976 327406 191635 289786 496289 464789 351530 379080 170112 324265 329854
FA methyl(16:1) 209016 174189 331122 316607 259971 333543 347820 420233 550077 444115 268763 169290 254989
Heptadecanoic acid 1413299 1724380 3192034 2385309 1927440 2563241 2878219 3428370 2590349 2545073 1846222 1506340 1919396
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 51715 59976 56280 102959 69333 62515 92206 99748 151613 95185 51156 51988 59072
FA (18:2) 2073661 1236518 1996268 5308331 1522474 1399177 1550460 2939120 2594376 1767106 1631087 1236792 2469392
Arg/Val/Gly/Pro 71088 64433 103282 91095 0 0 0 0 0 23372 0 0 0
9,10-dibromo-stearic acid 69287 99630 158587 123158 85886 66992 95381 133595 151491 154297 93781 79261 102518
Asn/Lys/Met/Cys 59578 55755 28857 35993 52105 45754 22959 49181 107343 124592 57849 97936 41043
octadecenoic acid 5215267 4818630 10545074 11054253 7636284 9768732 10120401 12119435 15532227 10898633 5891475 4700039 9106078
Stearic acid 36186032 25954958 44405192 37168004 30142064 54148528 44005176 59421760 36170996 41952344 44343044 27732696 29697906
Sphingosine 1-phosphate 24632 86400 101994 0 0 93849 29817 92658 147845 75133 20811 95407 0
Sphinganine 1-phosphate 1517102 1087137 705911 369462 421274 661529 175266 328616 391869 590253 2632497 961314 340234
coptisine 1562562 1887365 2112694 1433360 1436265 471506 4313227 7887082 3865486 4324109 2051572 2243314 1348925
Phenolsulfonphthalein 7713958 13115867 8181240 8815200 7341033 6424134 8810501 13072543 10177916 7335868 9204061 11421457 7227452
Tiotropium 106345 149666 176935 107470 79456 27534 155372 258137 146237 107655 99784 117334 236955
Isradipine 389910 868732 893912 808797 375978 713911 1319820 1156991 897877 1096443 339128 750472 936749
Oxmetidine 0 48298 57483 13483 24431 43585 43892 87686 127100 142131 9287 36505 13234
Cupreine 0 0 0 0 0 0 0 0 0 0 0 0 0
Hydroxyethylpromethazine 68271 91218 69928 66846 124795 90516 63184 55513 133594 162145 86290 106400 69624
Melatonin glucuronide 36570 45064 44025 33715 25556 21730 99393 92189 74804 47281 48945 33888 43485
Ala/Cys/Cys/His/Thr 52989 98229 128727 92324 59948 102094 82266 166350 89388 92516 61912 75306 74147
Tuberculostearic acid 197782 259521 392618 269405 256561 319853 242894 332119 263744 246704 237134 214135 215744
Margaroyl-EA 1833177 1139368 561640 968385 1403349 460101 460902 0 174598 907941 1605460 1802731 1387251
LysoPA(16:0) 101199 133572 171168 82625 159162 41128 105994 152680 119631 80637 62271 72587 129331
Angustine 104666 249417 201304 111401 103040 163925 196832 218514 255763 269033 120204 212209 144174
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 106342 236358 234262 132065 609223 81794 762120 233699 911505 1060069 87022 399957 198270
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 16411 46849 116550 93800 29191 111138 540103 150801 664561 360466 0 55105 70566
Miroestrol 188806 150917 149602 200204 178629 114459 197061 127891 162732 174553 170792 180710 138119
deacetylcolchicine 92747 90886 100880 91295 102407 85893 44199 78568 69784 48671 100158 101981 96329
Proteacin 52607 274330 152162 76029 251900 144641 267346 247578 520297 500439 33200 352248 95582
Ala/Asp/Asn/Asn/Pro 39897 78423 120665 64620 58152 70913 0 64266 69592 26874 52031 77102 55776
Arachidic acid 663949 613531 861886 727382 699441 917309 813832 934377 983305 1086709 661935 537730 657070
Chelirubine 52115 69457 201106 72505 89548 59316 295278 389320 310514 302437 72441 70148 61982
Oxopurpureine 61517 47231 22574 104011 101333 0 512936 44958 23179 217492 82441 58508 101459
Tetrahydropalmatine 16066 29239 21507 13486 19587 20872 35447 53700 82650 54883 18233 16796 14757
Thioridazine 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Asp/Gln/Tyr 26952 58488 68317 55317 0 0 0 0 0 0 0 0 0
Cys/Cys/Glu/Met/Met 171719 248300 361598 279159 313015 276764 719659 909429 955913 440083 195695 211596 208406
19-dimethylarsinoyl-nonadecanoic acid 90485 129367 160213 105441 105981 120658 132259 180795 122431 124871 122054 99611 96234
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 24435 39065 22505 44215 38534 32733 51847 72356 224317 71600 10803 24352 28825
FA (22:5) 253374 295302 425712 446458 379840 433460 475832 414669 535521 394772 204918 166733 433169
Arg/Leu/Lys/Thr 107372 111873 107974 115475 113369 118656 89952 106552 108907 88430 137803 123293 109049
prebassianin A 111931 188010 22303 0 91761 134266 170622 190366 182219 155567 116666 84798 0
Ala/Leu/Trp/Ser 306228 386289 201543 234969 131282 101386 41699 80268 121695 300207 218651 300867 143098
Asp/Asp/Lys/Arg/Ser 57278 95493 0 0 47599 47792 109968 134847 139319 106484 45805 49439 0
LysoPE(18:2) 201201 311729 224184 89171 150925 0 319519 403797 285270 265385 167422 285976 342350
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione 0 0 20521 0 0 12464 0 47086 190888 104796 0 0 0
celesticetin 0 0 282887 230710 115891 231517 169165 222272 0 0 0 0 227023
Ile/Met/Thr/Tyr 24520 109132 169349 85715 71998 107978 136733 187587 91104 129768 46951 63848 97074
5beta-Cholane-3alpha,24-diol 0 59804 168334 50450 39419 143907 173895 266725 231601 151556 78372 100021 67999
1-Oleoylglycerophosphoserine 173308 153600 96834 128351 106444 87215 112819 204410 190834 171192 192759 92023 160438
Glucosylsphingosine 127754 436986 250117 283062 208591 293355 287184 268113 302392 292730 69850 347192 216131
His/His/Lys/Asn/Ser 0 0 0 0 0 0 0 0 0 0 0 0 0
LysoPE(20:5) 49643 63462 46681 29858 58158 39106 63825 103271 96256 92248 67621 57952 101042
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 267162 630943 320514 346163 510253 201028 267676 223172 182510 373851 648105 382268 316852
12-Hydroxy-12-octadecanoylcarnitine 245625 479152 196708 227072 145903 168665 180100 219295 217046 402941 235373 351940 223684
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 123746 125591 248408 219693 175747 193474 209522 351526 219164 210637 138066 158603 277736
Longicaudatin 30500 36859 55366 41859 34907 39520 43508 60657 44598 49621 43623 35837 31848
Gln/Leu/Lys/Tyr 442443 441490 466211 465502 443886 419702 349172 393978 401481 398660 441348 494032 436730
LysoPS(20:4) 197406 191616 0 0 69822 0 212674 187530 158882 241221 163579 144540 222869
1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine 23219 32238 64383 64116 50491 50102 49317 69267 66817 66340 36799 42058 44962
Cys/Asp/Asp/Glu/Trp 81660 83944 80748 72363 78681 77258 0 63230 0 0 70353 85360 64642
His/His/Pro/Pro/Gln 244053 348776 379195 346543 320739 294148 338003 314560 361885 307406 397930 346735 466949
His/Lys/Met/Pro/Val 358093 331285 386763 395365 299423 219218 350431 345614 265945 326767 268645 262725 329569
Cholesterol sulfate 932993 1249388 1714616 1157993 1256559 1289258 1287260 1208659 1239970 1481719 1459344 988760 1366953
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 77433 74772 104678 81155 74863 85414 85159 139982 106363 99117 63035 101549 87317
Sambutoxin 766742 758865 544052 476815 364649 141912 1045347 1784709 1084549 1073858 835666 664258 1630777
Asp/Ile/Ile/Ile/Ile 175850 548435 1054174 1034662 1383105 1145573 1020198 1026558 465624 652763 228197 479989 1281376
Ile/Ile/Ile/Gln/Val 410106 466487 459194 458091 438003 351780 400507 344378 368316 364052 468080 414255 418958
Phe/Gly/Tyr/Tyr 30797 100657 162005 75787 70805 96773 78474 117241 86203 101268 55341 90591 88230
Asp/Glu/Phe/Met/Arg 61446 89341 73151 68199 69481 43893 190340 80192 124540 174730 89782 76303 63348
Glu/Ile/Ile/Ile/Ile 1498679 1538762 1482263 1572738 2082354 1316560 1504324 1317936 1338051 1675343 1601836 1623255 1569564
Ile/Ile/Ile/Ile/Gln 745695 781632 646774 658261 622601 509791 202163 554050 319643 263004 673905 650657 602066
PHODiA-PE 74217 103694 292127 92632 255451 301356 354804 370186 299033 224632 101838 86666 86073
Ile/Ile/Ile/Ile/Met 63116 76922 90187 85141 74851 80841 78338 88961 93241 87040 65188 78092 81589
Sulfoacetate 747085 750463 800141 776434 672450 659733 678062 739406 681496 704068 807927 809000 716939
2-phosphono-3-sulfoproprionate 1429422 1434065 1587669 1413193 1291785 1264726 1152070 1388062 1227109 1334927 1569199 1522379 1464290
2-Hydroxyethanesulfonate 66972 91437 297412 111758 135691 82441 217032 262690 210666 58728 62596 82084 121094
Taurine 715478 3551392 3440073 1386509 1292458 1672766 2549698 3851125 6868531 4883545 791076 4719116 1465753
Ala/Phe/Tyr/Tyr 137001 132929 50793 42428 0 44815 90480 119822 246220 194412 132776 100796 20079
Glu/Gln/Gln/Arg/Tyr 16298 32763 0 0 0 0 50955 35015 114300 72530 9082 0 0
Ala/Asp/Asp/Phe/Trp 238168 302093 390195 379789 324800 299214 341302 263382 294102 233038 414892 331718 326651
Ala/Lys/Lys/Val/Trp 118452 237017 250131 110440 161973 216014 222831 345963 320248 256114 148646 164198 107296
Ile/Arg/Val/Val/Tyr 114669 161543 201902 111513 86340 101602 108367 111457 96321 127571 143006 174140 161630
Asp/Glu/Ile/Lys/Trp 365982 400012 275296 295657 0 0 0 0 0 0 0 0 0
alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man 32505 43434 66985 44247 36181 38138 46909 58424 100634 113214 42338 38010 39884
Ser/Ser/Tyr/Tyr/Tyr 0 38217 212256 157688 107194 172879 109526 125235 0 0 0 0 168658
PA(32:0) 461133 338875 65020 194972 319710 267379 157587 0 36790 137420 493972 312154 231971
PGP(a-29:0) 55629 89604 73209 65995 82721 62439 104604 94070 76540 69394 61851 55146 51919
Phe/Phe/Phe/Pro/Thr 35264 232915 340806 168805 91346 224347 293461 441005 163959 232781 71630 145845 177803
Phe/Phe/Pro/Val/Tyr 127363 174243 62239 38801 22842 35620 201220 224089 265556 410923 123581 103944 39295
PA(34:2) 2044424 1779611 1209881 1140567 1857261 1388578 791020 562206 484900 878520 2811586 1578929 1578363
PA(34:1) 2823873 2563788 1863122 2158340 2600083 1981939 1116009 674897 594837 1267288 3880469 2125479 2743746
Dulcoside A 0 116070 202063 78793 45759 129394 165705 335442 117578 172142 18772 80447 80139
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 29170 36744 46207 34718 36611 47283 37087 61353 100051 97096 33503 35610 27825
PA(36:3) 932478 816160 831720 759371 1120708 785114 416626 254668 247512 561571 1143044 759528 772171
PA(36:2) 1222267 915997 773427 889302 1391853 987841 564241 305692 279495 622916 1493908 856352 1081890
PE(34:2) 810146 606100 787827 912591 936915 891453 678159 708283 603967 659897 780627 612904 839968
PA(36:1) 1054461 754908 468734 663448 997657 584387 351440 195340 251662 624334 1129188 847846 868053
PE(P-34:1) 126205 122358 144803 152678 115747 107176 125906 100895 100463 98976 140512 119082 146091
PE(34:1) 587946 596017 612987 485669 788899 639598 530334 505069 367474 421536 507711 386250 556195
N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 5878155 4962396 4884370 2805822 3873400 4874135 4257190 3279526 3440251 4718386 4244187 3232484 4447407
Malonic semialdehyde 183342 315121 323548 196703 248288 323222 277053 420295 371414 365375 220827 280007 189340
3-Phosphonopyruvate 38262 24739 197038 45271 0 41904 46699 374750 55160 92347 30076 29493 31295
Glyceric acid 59049 76196 97690 48393 62337 97797 87373 84196 108980 158763 85270 70901 48631
3-Sulfinoalanine 0 0 64388 70149 48737 52662 96691 102546 77302 46720 0 0 55323
Cysteic acid 16540 40061 144847 62825 45370 82711 98916 124122 158817 70383 16638 23199 66181
Dihydroxyacetone phosphate 1563321 1745605 2144640 2457710 1380723 1240681 15857301 1951520 11120446 12630696 1767593 1931611 1680134
PS(34:1) 1356047 1253618 1436863 1427768 1160058 1075667 1388017 1083017 1097118 1930618 1799246 854162 1612393
PG(34:1) 1075562 737123 717635 676637 1033153 1948135 388388 422769 536995 696261 1572691 614457 805890
PA(38:6) 564389 439416 154858 151133 348569 240342 158613 91048 98783 141453 647769 470685 193254
PA(38:5) 860513 584418 301149 486800 546452 476666 321116 148218 164542 382704 962336 593823 518885
PA(O-38:5) 327545 245390 199250 307297 323413 225926 106076 59833 99478 243352 288721 214887 292222
PE(36:3) 782615 898865 1132980 1211289 1062170 1107449 1084155 1194488 1079082 1082823 784728 857244 1001095
PC(33:2) 299605 284292 347838 262028 318509 277269 634020 315354 209905 515343 254720 438333 268600
PE(P-36:1) 202910 160485 188910 201632 176156 185141 169592 159329 135491 166126 198301 185609 197201
PE(36:1) 487280 424958 376161 472323 505371 518644 445180 360849 380627 367074 481669 413207 451274
PS(36:4) 666459 709759 1072300 871993 886461 866565 694607 714580 368210 648113 908605 527737 836855
PS(36:3) 897252 610165 828062 647465 600076 612648 524695 617206 413723 556011 1280774 554699 778815
PS(36:2) 3437909 3001005 3651878 3197245 2535200 2702384 2936169 2415753 1967584 3254994 4321907 2405598 3319059
PG(36:2) 1173620 761117 622791 465123 609363 1341600 213727 303766 486334 807468 1661826 571963 540757
PS(36:1) 7332637 6323357 7090399 7064278 6503965 6129310 5970855 4086867 3244436 4913337 9598087 5425354 8547088
PG(36:1) 1169171 695306 492951 506891 484679 824847 463173 361339 487664 774592 1707129 739121 552613
PS(O-36:1) 1015345 929649 976270 766385 1188477 1235313 830090 1281369 897639 888737 763368 637327 761554
PG(36:0) 401653 493002 426345 512062 463103 499799 412188 462085 455562 489423 342228 408975 501498
PC(35:5) 2034445 2082061 2644586 2464116 1741016 2033612 2156609 2465626 1756811 2372804 1938614 2020109 1928243
PE(P-38:4) 703089 721787 577693 441292 725481 620865 638458 567339 544536 706874 583164 533877 547357
PE(38:4) 1587454 1662840 1742021 1956624 1424398 1625787 1824649 1852495 2006103 2096740 1656611 1762645 1713090
PI(34:2) 805529 897521 837435 805272 884489 999344 740440 797131 505889 842951 1020931 708157 764820
PI(O-34:0) 324012 310389 271240 278771 313642 228800 91164 223646 154613 116564 275540 296514 288674
PS(38:6) 678519 555937 545319 568705 748716 753362 510058 518327 373297 617142 734875 452768 523879
PS(38:5) 3904975 4610340 5579801 4348134 4973187 5326656 4443996 4386986 3038877 5478729 4672791 3600717 4472529
PG(38:5) 313075 196282 199567 159013 276008 380416 67636 149014 124010 331322 355470 171369 225567
PS(38:4) 34086308 41565484 56637464 41117852 41452768 38585216 41880832 36477396 32797538 45756856 45552680 35772168 47815468
PC(P-36:3) 178622 164474 140077 93920 159450 151284 145521 116374 98891 138877 130733 106393 143624
PE(P-40:7) 466573 321630 286335 287890 350559 398055 364800 301104 275528 348199 428540 438694 291393
PE(P-40:6) 1273600 1166023 911577 875554 983152 1112288 917962 848333 990577 1309524 1350298 1120373 774456
PI(36:4) 408599 528833 1123365 855905 661169 606695 663031 632520 256789 536262 451887 465976 884315
PS(39:4) 1093935 1027847 458552 502070 410977 389337 473334 493539 382238 529149 1417830 938689 550188
PE(P-40:4) 395642 451977 683825 794652 575085 563622 681696 226696 686492 711367 369772 490869 802947
PI(36:2) 635063 500384 574234 604818 478499 536195 363965 353054 283942 408464 779856 370482 722972
PI(36:1) 1118787 673266 562886 711941 678568 897959 374445 257254 533596 636131 1378140 611125 789131
SM(d40:1(OH)) 153990 203993 146313 112043 204856 177151 221792 201038 159071 208113 145553 116222 120423
PG(40:10) 335822 454599 443164 340532 253751 322308 265643 133937 207408 350324 444893 438419 551983
PS(40:8) 233463 299185 403839 253194 314629 338927 397518 406656 201269 359730 211639 246022 297297
PS(40:5) 9145780 10350275 13001455 9839265 9105207 8022352 10147725 8348977 8902967 12830391 11486234 8427427 11736061
PS(40:4) 3562737 4406287 8055704 5762172 3407901 3308374 5752555 4533868 4865323 6632331 4782119 3966156 7067121
PI(38:5) 336405 258866 523321 495311 388826 311106 294542 364040 170766 260131 394009 239828 547662
PI(38:4) 1417992 1686492 3261629 2737882 1909158 1535054 2154452 1799733 980613 1299157 1886961 1534428 3329446
PIP(38:4) 167056 246529 219945 342587 284520 175454 253867 94556 212867 215005 134421 423503 447319
SM(d42:1(OH)) 1023160 970672 1215718 1265373 889553 766122 1113091 1021982 970321 1046734 1024911 1160213 1136928
PS(O-42:6) 121485 117004 84558 91343 110190 144886 126933 125100 109135 64163 152088 113240 104280
(2R*,3R*)-1,2,3-Butanetriol 45486 175264 0 33013 199800 0 0 171118 329816 134710 54325 111130 52372
Uracil 101329 403224 1300748 905084 49621 64613 119892 150464 191986 191175 123349 363233 871555
Fumaric acid 64706 253325 666886 504345 465499 397841 623746 568803 448480 492884 78422 310304 542592
5-Aminoimidazole-4-carboxamide 0 25627 18866 0 0 0 29842 88903 242969 31007 0 21200 0
Allantoin 15480 46718 52095 13586 7461 50841 42271 96081 226919 40527 16282 43932 16428
2-Ketobutyric acid 174500 674507 791526 284596 1042659 431824 788113 726977 2172997 1946201 463759 1529262 401498
Methylselenopyruvate 98029 99599 109363 106260 155390 139131 77338 82807 80612 85385 93681 93293 93120
Succinic acid 128097 173301 270991 157147 184250 289880 183146 238973 599341 312715 172352 193364 147418
Malic acid 5337712 7497933 7333292 4559647 5465993 8274642 5089228 8965038 24943462 13886961 6390959 7533489 5149260
Tartaric acid 222927 215756 191781 207128 204026 222178 396228 486960 211464 214603 201913 202026 190300
Aspartic acid 4683539 22820274 64511308 44950812 55329752 40106844 58945172 51892208 40486956 42773840 5896651 24822094 47217008
Asparagine 13665666 14337737 17620924 13806743 11876561 9179871 14487863 12660408 10595071 12796403 16905012 12325465 13243194
Erythronic acid 1107510 2465994 2293469 1154121 1814224 2867688 2702973 6219420 7514472 3897262 1407641 1927370 1112724
Erythrose 4-phosphate 105804 114823 280641 193010 92062 107148 772151 683890 1073409 583191 129916 100034 97388
3-Phospho-D-erythronate 63228 97487 124015 95169 105461 139628 101065 150382 138589 134142 87652 125943 90312
DGCC(40:10) 429727 527509 397598 324045 647428 678262 386095 813490 425990 383916 314525 315693 262925
Trihexosylceramide (d18:1/16:0) 51467 87233 165091 158148 73416 68347 106849 21651 0 120082 172886 138106 133140
Arabinose 108695 270695 362836 174028 262714 210302 287311 386444 662193 488932 124847 405248 176576
Arabinonate 628437 1536509 758443 436963 853389 1682055 2431174 3576280 1439504 836130 806348 1359362 415525
Deoxyribose 5-phosphate 0 0 0 0 20753 57791 386279 395316 242021 210716 0 0 0
Ribose 5-phosphate 310535 333942 420016 560550 337734 278113 1674694 481265 1216255 1547864 371445 322757 475595
2-C-Methyl-D-erythritol 4-phosphate 94715 383007 412962 144501 162886 917710 435740 613461 1401861 319633 123774 310389 96177
Ribitol 5-phosphate 10017 71483 88852 39219 138870 40969 85808 87977 269334 201638 14206 164826 44248
Imidazole-4-acetaldehyde 70022 93331 72415 55435 57610 64242 63120 68736 51712 74209 98401 102753 46183
Imidazoleacetic acid 86248 103038 92096 70157 71463 70612 48143 98444 61699 59729 101849 69394 73018
4,5-Dihydroorotic acid 58999 46055 59739 51446 96429 51955 57688 54072 57212 74713 74591 44757 65250
5-ureidoimidazole-4-carboxylate 0 12238 32276 0 0 64925 35750 127322 270193 25038 0 7996 0
2-Hydroxy-2,4-pentadienoate 273465 945325 1034032 363883 1259473 421543 957683 902945 2873216 2452936 245396 1966622 473291
2,5-Dioxopentanoate 68779 119312 113660 72846 87313 111417 113271 151120 142670 131389 81118 92584 74682
1-Pyrroline-5-carboxylic acid 17692 25735 51731 16162 0 143557 54644 472242 195901 193032 19530 24642 20981
3,4-Dehydrothiomorpholine-3-carboxylate 0 35826 84357 0 0 227297 68378 744836 368092 398190 0 30471 0
A-Ketoglutaric acid oxime 15804 50175 214005 50514 85017 30927 109925 105803 55668 87140 119344 37319 44051
Ureidosuccinic acid 1355446 501262 756075 1452868 1352849 518622 856214 501653 494374 1251506 1653246 589950 1485584
4-Hydroxy-2-oxopentanoate 101367 44931 80187 89203 54631 44720 58565 48962 44883 64380 56342 47311 57303
2-Dehydro-D-xylonate 30487 68640 43967 33016 43236 61704 71593 126543 119396 97181 42828 39760 30418
4-Hydroxy-L-glutamic acid 0 29725 79320 60045 47896 43349 79261 92067 31469 25254 0 22980 46059
arabino-1,4-lactone 5-phosphate 6774 41190 42822 21818 12556 63951 47545 98160 138910 73260 6580 38004 10924
Trihexosylceramide (d18:1/24:1) 114996 151162 124947 165542 219559 155906 104925 0 9570 152333 144505 151386 234466
Ganglioside GA1 (d18:1/22:0) 767833 621935 295579 542952 1030438 541121 263613 61426 131844 302649 760759 859629 789525
Ganglioside GA1 (d18:1/24:1) 187202 171024 92745 195614 142539 121555 86234 60015 118638 106679 144271 167601 175393
Asp/Gly 246524 148185 154562 155832 106957 93671 58160 68233 69993 150424 166400 89514 116583
2-Aceto-2-hydroxybutanoic acid 262836 273431 324293 255975 244252 292366 291068 230109 282109 257731 291802 280264 259893
3,3'-Thiobispropanoic acid 95248 263456 293401 58093 127033 406643 196198 466393 367814 329895 162812 233011 58684
Gluconolactone 3135946 5682292 6113014 3519814 4409352 6339686 5262775 8245088 7020478 6594922 3842458 4947679 3731909
Glucuronic acid 510400 852940 762605 557725 415868 591919 433023 863609 1240623 880427 700098 641448 543116
Ala/Ala 134692 144590 148765 116201 16119 17378 19313 26508 33150 22877 10538 16236 8326
Thr/Gly 205427 200592 192816 179493 38460 40937 39974 51048 86135 45991 37825 35861 36855
4-Hydroxyhexan-3-one 537602 433277 1506691 884042 551348 519990 1106832 1403039 1601843 1020965 645110 548020 894647
Rhamnose 63251 126297 152549 85104 97240 108171 133260 210316 166351 167757 84977 102974 94913
1-thio-beta-D-glucose 333022 355602 556781 533736 492126 492410 457016 556315 463431 499575 477919 508299 460859
Fructose 2039973 2179981 2441900 1826537 1974822 1779712 1964526 1783253 1607771 2055907 2490990 1598867 1807613
Gluconic acid 2630672 4303204 4629906 2591046 4242088 5584932 5556604 7156296 10999369 8781999 3343458 4199752 2570980
Glucosamine 183158 221810 96803 68407 25773 36553 53725 69603 74807 82082 249103 204234 56826
Fucose 1-phosphate 39940 43952 46064 45194 47325 0 38201 40686 41633 131333 54766 71549 19369
glycerophosphoserine 67321 54783 98754 59720 67191 35496 124503 89248 69780 138689 105519 25960 60600
beta-D-Fructose 1,6-bisphosphate 47449 27361 32783 97998 30991 32502 6068820 70582 1829382 2853862 44973 53625 60680
Glycerophosphoglycerol 62316 313517 503523 85593 384754 105016 383036 531959 1980484 1520025 50180 548016 107878
Urocanic acid 350686 510771 418201 261274 285835 329743 302190 325740 291789 348286 477661 435351 221002
cis-Aconitic acid 48671 134518 89215 50597 67510 236872 121845 320210 716162 224560 68353 160018 43859
Hydantoin-5-propionic acid 296742 423866 421399 286460 207146 330638 283289 453091 663105 353697 385842 324783 251882
Garcinia acid 105575 807760 678900 256107 292615 903442 740704 2406315 2807147 1585717 134759 875185 275214
N-Acetyl-L-aspartic acid 57122 137586 116851 75319 62152 68945 132442 229281 276306 235083 85106 110431 90166
Cysteinosuccinic acid 123019 140371 83857 68281 117750 102167 138121 63958 85501 150039 172912 134935 149812
gamma-Glutamylglycine 97040 104904 89922 91502 77550 68586 86280 139265 268008 101200 82508 86175 68230
Asp/Ser 444250 340646 308573 365718 78286 74316 84267 137379 138302 128446 108417 95589 85932
Asn/Ser 46614 39386 34984 29409 4933 6443 0 0 6603 0 7730 0 0
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 65937 51054 112136 131206 152450 102198 192322 121845 63984 105643 53580 45479 128050
alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 161863 183878 167445 142003 170529 177598 338033 331920 211260 273895 213274 204311 235676
PE 44307 68484 34993 20159 8788 17853 157016 155431 102578 134857 52677 46474 25292
Bornesitol 38974 47220 22064 14187 16554 30470 70333 101694 58084 66127 46793 52483 16526
altro-D-manno-Heptose 26110 57903 112856 62167 56302 65493 106449 121380 65871 56975 74313 75888 65314
2,3,4,5,6,7-Hexahydroxyheptanoic acid 70897 78145 146934 89031 99163 118343 147093 303485 138650 217687 144453 106130 76915
2,3,5-Trihydroxytoluene 76109 88064 121392 87044 75851 60643 102732 95877 94426 101831 121731 74176 78393
Tetrahydrodipicolinate 136788 158643 270729 200232 216187 118424 161189 228925 180903 216666 184490 128371 107258
2'-hydroxypyridoxol 30799 61555 88404 80933 112266 21388 65658 71044 26486 157827 54879 56219 44096
Pyridoxine 5'-phosphate 193751 286124 207911 177843 166574 199684 318264 342366 120280 70035 205007 224583 155729
Nalpha,Nalpha-Dimethyl-L-histidine 78567 90405 78529 36711 60201 52850 56921 38957 41946 69150 86428 68985 36961
Ala/Glu 426581 432665 323747 272825 21774 16242 34717 30598 108693 82214 21519 23643 21558
beta-aspartyl-L-threonine 124723 99139 110833 114298 75355 60557 97592 122269 141238 67758 111817 65090 76760
Ala/Gly/Ser 152397 69890 116890 126196 29370 17440 13851 37723 37058 64458 23878 25643 16893
N-Acetylleucine 42326 41114 20749 16577 83999 92612 47911 44628 12088 17716 47646 38933 16881
2-{[1-(R)-Carboxyethyl]amino}pentanoate 44139 45420 58801 42970 94685 129304 65420 83728 52911 62466 70303 36993 40953
N-Acetyl-D-glucosaminate 322729 506051 690305 463661 240584 490617 784923 1359020 1038497 789486 432267 413104 342953
N5-(L-1-Carboxyethyl)-L-ornithine 165876 108391 150137 121382 163236 101229 166517 140504 154721 158459 178157 111313 123994
glycero-L-galacto-Octulose 150155 164344 292187 123597 225339 152539 197211 246445 203259 331182 209492 197235 138776
N-Ethylglycocyamine 101163 164767 178192 120237 59577 74764 108052 161629 141726 140922 153705 144390 108558
N-acetyl -D- glucosaminitol 164689 844880 1514119 946744 299550 647568 1006392 1161690 1091333 826651 195687 763784 922429
N-Gluconyl ethanolamine phosphate 55045 115268 150029 108829 87687 124489 132014 146726 186882 177889 77543 178498 97309
4-Pyridoxolactone 157684 170330 174299 161099 169606 172721 194756 182604 223298 205604 172687 197482 171228
Thiolutin 50280 65305 93798 105111 65973 76267 70852 50500 63058 66107 71849 87936 73288
4-Pyridoxic acid 240380 220738 456942 216639 241336 268152 285901 306568 254696 300614 324704 264086 262949
Clavulanate 130661 187979 226131 95620 144426 266432 119654 128006 67729 89502 155277 74905 70901
N,N-Dihydroxy-L-tyrosine 120620 111423 229062 131424 128841 118518 140914 157938 133418 153243 153473 99888 124279
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 121199 137410 266121 134743 159585 81880 176700 229227 246968 216202 115099 101999 117378
Pseudouridine 61531 68173 58608 57720 37219 44312 88619 108812 143005 141999 57389 69636 57445
Pyrimidine 5'-deoxynucleotide 70657 214232 125801 56886 24952 71299 60080 121570 158602 148079 70821 196414 52940
Ala/Asp/Gly 182166 88043 121651 100807 87372 56379 88393 80705 134034 110204 100440 86510 60945
AICAR 142736 168676 188527 138270 100157 106756 152322 212131 169035 141514 178742 147666 118753
Lomustine 735648 1047314 758111 458028 569421 629849 551658 506758 443478 574364 988409 750569 436733
glucosylglycerate 264798 367280 626634 386441 849133 728084 720666 696667 545360 397166 323988 419659 386527
FA methyl(8:0) 1030593 1410343 710718 736565 511533 607048 1076967 1010070 1119656 732121 801431 768055 600125
Galactosylglycerol 1054984 1277540 825343 635119 576980 615999 1033706 1117564 1653702 1589752 1025165 1102690 584822
erythro-L-galacto-Nonulose 124748 152971 232379 149432 130817 163358 197693 215876 146309 165572 161480 133826 155615
beta-D-galactopyranosyl trimethylammonium bromide 247409 357397 533757 339974 114989 138049 180153 196850 190388 228132 305322 313523 350869
3-Methyleneoxindole 25513 31529 77159 36185 24776 22883 40771 70502 53031 46980 38023 31887 35494
Monomethyl sulfate 36652 57208 16921 11497 33138 0 116249 122477 42399 64465 55744 39972 14511
Hydroxymethylphosphonate 250011 258035 400045 261587 236206 229983 321182 475198 510353 438799 319820 239205 237112
Hydrogen phosphate 14228083 14944724 17283450 16103377 13678616 15243965 19179400 21821910 19467960 16661511 15952462 15290871 14444912
Phosphoramidate 343178 437363 549903 416373 373562 421462 441966 521737 486955 452301 420973 400489 407140
selenium dioxide 393957 401009 514639 669770 578295 544411 514566 533912 513270 539772 537965 581983 539366
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID
Hydroxyphenylacetylglycine 7.807023391 209.0688369 C05596 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N HMDB00735_HMDB0000735
4-Amino-4-deoxychorismate 12.73070659 225.063711 C11355 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N 0
Orotidine 11.8593 288.0595632 C01103 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB0000788_HMDB00788
Bis(4-isothiocyanatobutyl) disulfide 15.37617286 327.9964341 0 0 WRUFJWLVOQYPJF-UHFFFAOYSA-N HMDB0034890
sulfoglutathione 18.41208867 387.0409977 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-N 0
2-Amino-9,10-epoxy-8-oxodecanoic acid 12.70206852 215.1156662 C12027 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N 0
Glu/Val 11.19860561 246.121669 0 0 SITLTJHOQZFJGG-XPUUQOCRSA-N HMDB0028832
Asn/Cys/Cys 14.3541957 338.0710775 0 0 RFLVTVBAESPKKR-ZLUOBGJFSA-N 0
Xylobiose 13.73042742 282.0953236 C01630 0 LGQKSQQRKHFMLI-BIDIDBDVSA-N HMDB0029894
Ile/Asn 8.862699505 245.1373245 0 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N HMDB0028902
1-deoxy-1-morpholino-D-fructose 11.82078282 249.1214168 0 0 WEFIJUJCAJBJLB-IMSYWVGJSA-N 0
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 11.04278466 265.1163352 0 0 HUEOABWGBTXQNF-SFKDOBOXSA-N HMDB0038663
N-(1-Deoxy-1-fructosyl)threonine 14.31792412 327.1166303 0 0 JUBGLICOZRKBCO-KNWYLTHMSA-N HMDB0037843
Val/Val 7.80893037 216.1470678 0 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N HMDB0029140
Oxidized Photinus luciferin 12.55626799 249.9865708 C03797 0 CRRXQSRRFHPIFR-KTKRTIGZSA-N 0
xanthurenic acid 8-O-sulfate 12.14775566 330.9993646 0 0 FNGKEPQCRRMUOC-UHFFFAOYSA-N HMDB0059741
aminopyrrolnitrin 13.25180134 226.0063704 0 0 RWAXAHFFXZKMPA-UHFFFAOYSA-N 0
nicotine blue leuco form 22.0638544 252.0380659 0 0 NBIHFUSWKJIAKM-UHFFFAOYSA-N 0
Bendiocarb 4.595297738 223.0843019 C14433 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N 0
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 7.800100806 239.079518 0 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N HMDB0131468
Phe/Gly 7.827710732 222.1000909 0 0 GLUBLISJVJFHQS-UHFFFAOYSA-N HMDB0028995
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.487076044 225.1001329 0 0 BQHWFYPBSKGBMV-NSHDSACASA-N HMDB0142154
Methocarbamol 7.822224827 241.094969 0 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N HMDB0014567
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.76780052 327.072205 C04580 0 JINJZWSZQKHCIP-IUSKBOIHSA-N 0
N-Acetylneuraminic acid 13.01561558 309.1062458 C00270_C19910 0 SQVRNKJHWKZAKO-PFQGKNLYSA-N HMDB00230_HMDB0000230
CMP-2-aminoethylphosphonate 15.02401315 430.0656474 C05673 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N HMDB0060067
Met/Cys/Cys 17.5602394 355.0686617 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N 0
N-Nonanoylglycine 7.809836457 215.1520385 0 0 JXDFEUKNHBHUCP-UHFFFAOYSA-N HMDB0013279_HMDB13279
Lys/Val 13.7705255 245.1738981 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N HMDB0028964
Bergaptol 14.98185987 202.0266351 C00758 0 GIJHDGJRTUSBJR-UHFFFAOYSA-N HMDB0013679
Indoleacrylic acid 8.799807296 187.063293 0 0 SXOUIMVOMIGLHO-AATRIKPKSA-N HMDB0000734_HMDB00734
Indolepyruvate 8.948229588 203.0580376 C00331 0 RSTKLPZEZYGQPY-UHFFFAOYSA-N HMDB0060484
6-Methoxy-3-(2-thiazolyl)-1H-indole 15.00217679 230.051485 0 0 FGXYYCWDPYDAOS-UHFFFAOYSA-N HMDB0038632
1-Methoxyspirobrassinin 14.6894079 280.0342366 0 0 HXTLALYTXJCGLD-UHFFFAOYSA-N HMDB0034303
Pyrogallol-2-O-glucuronide 15.05672086 302.0633808 0 0 SOHXEAWMMVSJFL-COGRHJPHSA-N HMDB0060017_HMDB0125511
Quinalphos 4.104281649 298.0545374 C11030 0 JYQUHIFYBATCCY-UHFFFAOYSA-N 0
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.719422855 269.0901687 0 0 WIGPKROUXMWBRT-UHFFFAOYSA-N HMDB0142117
Phe/Ala 7.832114834 236.1159402 0 0 MIDZLCFIAINOQN-UHFFFAOYSA-N HMDB0028988
5-methoxycarbonylmethyluridine 7.83976682 352.0671287 0 0 YIZYCHKPHCPKHZ-PNHWDRBUSA-N 0
N-D-Glucosylarylamine 7.801110758 255.1105981 C03142 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N 0
Glu/Gly/Val 12.34765215 303.1431985 0 0 HILMIYALTUQTRC-XVKPBYJWSA-N 0
Avenic acid A 15.03466562 322.1376623 0 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N HMDB0030416
Alpha-Lactose 15.22634612 342.1161183 C06373_C00243_C00760 0 GUBGYTABKSRVRQ-WFVLMXAXSA-N HMDB0033368_HMDB00186_HMDB0029902_HMDB0000186
melibionate 12.35105023 358.111703 0 0 MUUBPEHTAPZMCA-UHFFFAOYSA-N 0
Lactosamine 14.29299464 387.1377982 C00203 0 LAVNEPYDFKGEOD-JVCRWLNRSA-N HMDB0006591_HMDB06591
(2S,3R,-2-amino-4-dodecene-1,3-diol 4.767701391 215.188429 0 0 NCNKWPUJUUMFNR-VDTGWRSZSA-O 0
Galactinoldihydrate 14.02576962 378.1378041 0 0 HGCURVXTXVAIIR-XIENVMDPSA-N HMDB11739
dodecyl sulfate 3.803439611 266.1552099 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N 0
5'-Hydroxylornoxicam 8.786093226 386.9759694 0 0 NQOMZUZLRFQVLR-UHFFFAOYSA-N HMDB0013991
[2-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butoxy]sulfonic acid 14.34558126 360.0522738 0 0 HQAVDPSDESVVEZ-UHFFFAOYSA-N HMDB0130068
Acetyl-N-formyl-5-methoxykynurenamine 4.846627623 264.1111485 C05642 0 JYWNYMJKURVPFH-UHFFFAOYSA-N HMDB0004259_HMDB04259
dithiolgliotoxin 13.79151117 364.0314354 0 0 XKTXYYQCJXOOPZ-HIAZDOBYSA-N 0
Phe/Asp 10.75494145 280.1061044 0 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N HMDB00706_HMDB0028991
Phe/Thr 7.837548293 266.1268098 0 0 NYQBYASWHVRESG-UHFFFAOYSA-N HMDB0029005
Asp/Asp/Pro 16.30556667 381.0937071 0 0 LKIYSIYBKYLKPU-FXQIFTODSA-N 0
Ala/Ala/Asp/Ser 14.15735368 362.1429962 0 0 WSEKOWVLSXZLPQ-XAMCCFCMSA-N 0
Glu/Ser/Val 11.11554605 333.153893 0 0 DMYACXMQUABZIQ-NRPADANISA-N 0
Ile/Gly/Val 7.849777655 287.1844845 0 0 VOBYAKCXGQQFLR-LSJOCFKGSA-N 0
{[-2-(phenylmethylidene)heptyl]oxy}sulfonic acid 11.54470664 320.0847253 0 0 HJQOWDXPUKCNLY-KAMYIIQDSA-N HMDB0126522
Dide-O-methylsimmondsin 13.88624084 347.1215637 0 0 MRQYIJOEUFLPMV-KTAJNNJTSA-N HMDB0041207
Nitrendipine 4.629748332 382.114165 C07713 0 PVHUJELLJLJGLN-UHFFFAOYSA-N HMDB0015187
6-Heptenyl glucosinolate 14.78194088 415.0975885 0 0 YCWIQCABRUTWQD-XNTDXEJSSA-N HMDB0038425
2-methyl-tridecanedioic acid 4.214963922 258.183251 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 14.99645268 320.0345179 0 0 NBIIOVFNJQYTKU-SOFGYWHQSA-N HMDB0135412
ancymidol 4.76263016 256.1213064 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N 0
Ala/Ala/Tyr 7.917592545 323.1480361 0 0 UGLPMYSCWHTZQU-AUTRQRHGSA-N 0
2-(glutathion-S-yl)-2-methylbut-3-enoate 14.89097761 451.1264154 0 0 GPWMCZLMCJWORL-KZGJKODISA-L 0
Adenosine diphosphate ribose 14.40713361 559.0719395 C00301 0 SRNWOUGRCWSEMX-UHFFFAOYSA-N HMDB01178_HMDB0001178
Glu/Met/Pro 11.58606814 421.1519855 0 0 UMHRCVCZUPBBQW-DCAQKATOSA-N 0
Cys/Cys/Ser/Ser/Ser 14.35120076 485.1240678 0 0 ZUYOXFKXUWGICA-WYCDGMCDSA-N 0
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 13.84357754 393.1668783 0 0 CNDQGYUQXKARBT-DLOVCJGASA-L 0
hydrogen trioxo[3-(1-chromen-1-ylium-2-yl)phenoxy]--sulfanuide 12.15175837 301.0162639 0 0 AQMPLDSBAHOUBQ-UHFFFAOYSA-O HMDB0133419
Flunitrazepam 12.61019033 313.0865518 0 0 PPTYJKAXVCCBDU-UHFFFAOYSA-N HMDB0015510
N-Butyl-beta-carboline-3-carboxylate 4.816384121 314.126643 C13805 0 WGNGIELOOKACSB-UHFFFAOYSA-N 0
[1-(4-methoxyphenyl)-3-phenylpropoxy]sulfonic acid 14.98943436 322.0873127 0 0 GXXXRNMNDDPFPD-UHFFFAOYSA-N HMDB0135641
Trp/Pro 8.361438075 301.1426244 0 0 DXYQIGZZWYBXSD-UHFFFAOYSA-N HMDB0029091
Formylfusarochromanone 22.06493553 320.1374491 0 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N HMDB0038970
Asn/Cys/Tyr 11.48199391 444.1320987 0 0 CZIXHXIJJZLYRJ-SRVKXCTJSA-N 0
2-(4-sulfophenyl)decane 3.824165204 298.1603193 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M 0
Palmitoleic acid 3.956707248 254.2248094 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB12328_HMDB0003229_HMDB03229
Palmitic acid 7.746856056 256.2403425 C00249 LMFA01010046_LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB0000220_HMDB00220
Triazolam 15.82099684 378.0200499 0 0 JOFWLTCLBGQGBO-UHFFFAOYSA-N HMDB0015034
Asn/Asp/Asp/Pro 14.37056525 459.1593063 0 0 IAHISJYNLNPZSB-XKNYDFJKSA-N 0
Cys/Asp/Asp/Gly/Asn 12.93695246 522.1395121 0 0 JHKIQMJFWOXNBV-JBDRJPRFSA-N 0
Asn/Asn/Asp/Pro 14.90206832 458.1751562 0 0 IOHBQIZVVNDZNI-XKNYDFJKSA-N 0
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 4.025837741 278.1884518 C10482 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N HMDB0030801
Phytuberin 4.060245658 294.1834857 C09709 0 YARAJYKHRCCDLG-UHFFFAOYSA-N HMDB0035754
Uridine diphosphate-N-acetylgalactosamine 14.68167528 607.081958 C00203_C01170 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB0060522_HMDB0000304_HMDB0013112_HMDB00304_HMDB13112_HMDB0062760
Cys/Gly/His/Ser/Ser 13.9628964 489.1632002 0 0 QPQBWUIPPAMWPF-BJDJZHNGSA-N 0
Ala/Cys/Cys/Cys/Glu 13.91515342 527.1164492 0 0 BOSXZUWRRNJFJR-QHZLYTNSSA-N 0
FA methyl(16:1) 3.963447353 268.2404855 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0
Heptadecanoic acid 3.922623679 270.2560685 0 LMFA01010048_LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB0002259_HMDB02259
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 9.10110317 339.0506154 0 0 BYRTVMYIEGNDKQ-UHFFFAOYSA-O HMDB0124734
FA (18:2) 3.921173685 280.2404189 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N 0
Arg/Val/Gly/Pro 13.81991949 427.25326 0 0 QJXAFOSKZHOIGH-OBJOEFQTSA-N 0
9,10-dibromo-stearic acid 15.91989205 440.0934445 0 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N 0
Asn/Lys/Met/Cys 14.75409922 494.1993562 0 0 XVNLRDMIOXSHHD-CYDGBPFRSA-N 0
octadecenoic acid 3.911340339 282.2560463 0 LMFA01030078_LMFA01030071_LMFA01030291_LMFA01030292_LMFA01030061_LMFA01030295_LMFA01030069_LMFA01030296_LMFA01031090_LMFA01030079_LMFA01030294_LMFA01030080_LMFA01030081_LMFA01030074_LMFA01030075_LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N HMDB0062242
Stearic acid 3.900071514 284.2716417 C01530 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB0000827_HMDB00827
Sphingosine 1-phosphate 4.833965884 379.2487836 C06124 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N HMDB0000277_HMDB00277
Sphinganine 1-phosphate 7.829331486 381.2646822 C01120 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N HMDB0001383_HMDB01383
coptisine 12.91434544 319.0838792 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N 0
Phenolsulfonphthalein 7.795346279 354.0562529 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0
Tiotropium 4.030644379 390.0838151 0 0 LERNTVKEWCAPOY-KYQOMENCSA-N HMDB0015479
Isradipine 13.92592087 371.1475844 0 0 HMJIYCCIJYRONP-UHFFFAOYSA-N HMDB0014415
Oxmetidine 12.1980747 399.1376391 C11803 0 YTBDPHYVGACIPC-UHFFFAOYSA-N HMDB0041970
Cupreine 6.390936584 356.1738108 C06530 0 VJFMSYZSFUWQPZ-BPBOJLQBSA-N 0
Hydroxyethylpromethazine 14.78374358 363.1296745 0 0 PDSVTRQOBUIQBQ-UHFFFAOYSA-N HMDB0240229
Melatonin glucuronide 23.90156628 408.1523447 0 0 GXNGLFUTEZJKRQ-UHFFFAOYSA-N HMDB0060830
Ala/Cys/Cys/His/Thr 14.13197949 569.1505403 0 0 ROJMNRGBVTWSGV-RUOLTODNSA-N 0
Tuberculostearic acid 3.894181164 298.2872509 C16794 LMFA01020269_LMFA01020015_LMFA01020396 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085_HMDB0004085
Margaroyl-EA 3.864629886 313.297783 0 LMFA08040049 GCCFMSAXQJECNH-UHFFFAOYSA-N 0
LysoPA(16:0) 7.811689092 410.2432296 C00416_C04036 LMGP10050006_LMGP10050042_LMGP10050041 YNDYKPRNFWPPFU-UHFFFAOYSA-N HMDB0007849_HMDB0007853_HMDB07849_HMDB07853
Angustine 11.04282307 349.0984952 C09032 0 FACXQEOSOVJIPD-UHFFFAOYSA-N 0
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 14.68028101 352.0771442 C19562 0 WYUDBEMLROEPHR-UHFFFAOYSA-N HMDB0060420
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 15.05377061 518.0468238 0 0 ZPGCONCPIPNNOE-UHFFFAOYSA-N HMDB0133388
Miroestrol 14.34926606 358.1411801 C08831 0 RJKLDOLOCIQYFS-LGWSCOPASA-N 0
deacetylcolchicine 14.97197745 357.1570934 C16712 0 AXGMAUGTYXHCAX-UHFFFAOYSA-N 0
Proteacin 14.17747937 509.1292708 C08339 0 RJPLGQRRNXUSQI-UUGBRMIUSA-N 0
Ala/Asp/Asn/Asn/Pro 14.9126222 529.2124359 0 0 FOOLPAONZDGGNW-HTFCKZLJSA-N 0
Arachidic acid 3.867625619 312.3031083 C06425 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N HMDB0002212_HMDB02212
Chelirubine 12.28589535 361.0945469 C06327 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N 0
Oxopurpureine 14.84038463 381.1205082 0 0 AZTLZBDEFBJZQG-UHFFFAOYSA-N HMDB0033522
Tetrahydropalmatine 11.23177667 355.1775793 C02890 0 AEQDJSLRWYMAQI-KRWDZBQOSA-N 0
Thioridazine 4.786258443 370.1527684 0 0 KLBQZWRITKRQQV-UHFFFAOYSA-N HMDB0014817
Ala/Asp/Gln/Tyr 12.45826057 495.1970772 0 0 BWFPLFQGDQLDQD-HJPIBITLSA-N 0
Cys/Cys/Glu/Met/Met 17.00492737 615.1527882 0 0 FCAIQACVVYBWRS-YTFOTSKYSA-N 0
19-dimethylarsinoyl-nonadecanoic acid 21.35222575 418.2431111 0 LMFA00000039 DQMMGFZOXXMBBB-UHFFFAOYSA-N 0
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 16.67878573 524.0619051 0 0 PTYYTRCNRAWUSQ-UHFFFAOYSA-N HMDB0127334
FA (22:5) 3.874702906 330.2561713 0 LMFA01030182 AVKOENOBFIYBSA-GUTOPQIJSA-N HMDB13123
Arg/Leu/Lys/Thr 14.94488139 516.3391044 0 0 NDSWIDKOVPVKRS-XAJHFOFHSA-N 0
prebassianin A 10.69419657 381.1933637 0 0 HXKIGJBVAYEOHS-ZDNNFFFZSA-M 0
Ala/Leu/Trp/Ser 7.829238383 475.2422374 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N 0
Asp/Asp/Lys/Arg/Ser 10.63955704 619.2926775 0 0 RWFPEJYRUIQRDU-YTFOTSKYSA-N 0
LysoPE(18:2) 7.811784196 477.2854397 0 LMGP02050011_LMGP02050041 DBHKHNGBVGWQJE-USWSLJGRSA-N HMDB11477_HMDB11507_HMDB0011477_HMDB0011507
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione 14.79550699 448.0795212 0 0 WNBLZPGLZHQKPS-UHFFFAOYSA-N HMDB0037323
celesticetin 14.62181668 528.2142377 0 0 VMSQKUCYEMOKMM-PBZRRIJCSA-O 0
Ile/Met/Thr/Tyr 14.61452026 526.2462282 0 0 IVYROLTWDQXMDS-XTUUMGGZSA-N 0
5beta-Cholane-3alpha,24-diol 3.881527092 408.3243413 0 LMST04010316 ACKIMFUPMAASSZ-UHFFFAOYSA-N 0
1-Oleoylglycerophosphoserine 4.266993525 523.2915701 0 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N HMDB0061694
Glucosylsphingosine 7.798901664 461.3353203 C03108 LMSP05010031 HHJTWTPUPVQKNA-KEVGHMQTSA-N HMDB0000596_HMDB00596
His/His/Lys/Asn/Ser 4.271015144 621.2989455 0 0 CLFWQWWIRFVLSI-VMXHOPILSA-N 0
LysoPE(20:5) 4.679512833 499.2704125 0 LMGP02050053_LMGP02050027 KCWGBXXAJHVZNN-KOYQJJOGSA-N HMDB0011519_HMDB11519_HMDB0011489_HMDB11489
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 7.834300261 490.3127945 0 LMFA13030011 XHNBTUJCLWCVLZ-WAJLVERESA-N 0
12-Hydroxy-12-octadecanoylcarnitine 7.778796526 489.3664744 0 LMFA07070028 QAIWREXEZLJMTC-UHFFFAOYSA-N HMDB0013154_HMDB13154
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 4.720070427 541.3385038 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N 0
Longicaudatin 11.60774124 446.1355449 0 LMPK12120479 DDPIFFIZEVATBM-UHFFFAOYSA-N 0
Gln/Leu/Lys/Tyr 16.05198093 550.310654 0 0 UMHFMBFYXQGJPP-TUFLPTIASA-N 0
LysoPS(20:4) 7.812919653 545.2756678 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N 0
1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine 4.676090851 555.3546799 0 LMGP03060018 PMNIPCXKCBLOJO-PPCJQXESSA-N 0
Cys/Asp/Asp/Glu/Trp 14.95878729 666.1952676 0 0 DNXSBAIBKPKKHA-GBBGEASQSA-N 0
His/His/Pro/Pro/Gln 28.58871982 614.2936305 0 0 BDHCFEZNQGXNRZ-SXYSDOLCSA-N 0
His/Lys/Met/Pro/Val 10.12409342 610.3250152 0 0 CVBAHFFCFICZNX-YFNVTMOMSA-N 0
Cholesterol sulfate 3.750434351 466.3120409 C18043 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N HMDB0000653_HMDB00653
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 4.677459963 569.3699144 0 LMGP03060019 ATNQRUHZINXRNA-ITNFAHLUSA-N 0
Sambutoxin 4.775718828 453.2867274 0 0 FVYDVAOTXPELMH-HMMYKYKNSA-N HMDB0041085
Asp/Ile/Ile/Ile/Ile 14.62988546 585.3741032 0 0 OKAHFQLPVLQHHJ-UPBZFLHXSA-N 0
Ile/Ile/Ile/Gln/Val 15.16502535 584.3902351 0 0 XNPJSHAQSRJTDC-PRJJBSRESA-N 0
Phe/Gly/Tyr/Tyr 14.61057229 548.2278474 0 0 JEPZVVYATWEFIP-SDHOMARFSA-N 0
Asp/Glu/Phe/Met/Arg 14.59847417 696.2910737 0 0 OTQVDGDVKFZZIR-SXYSDOLCSA-N 0
Glu/Ile/Ile/Ile/Ile 14.32141122 599.390367 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N 0
Ile/Ile/Ile/Ile/Gln 14.9702034 598.4046526 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N 0
PHODiA-PE 4.012871769 623.3436032 0 LMGP20020021 GHAGXTIPRXJPAN-MDRDBUOMSA-N 0
Ile/Ile/Ile/Ile/Met 11.5438386 601.3877373 0 0 DWNQCNZKLBVQOA-WIKDVRPQSA-N 0
Sulfoacetate 15.46815867 175.9542272 C14179 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N 0
2-phosphono-3-sulfoproprionate 15.72439486 255.9207691 0 0 VBVRZFXJOVCTGU-UHFFFAOYSA-N 0
2-Hydroxyethanesulfonate 10.22201416 125.9986969 C05123 0 SUMDYPCJJOFFON-UHFFFAOYSA-N HMDB0003903_HMDB03903
Taurine 14.7244617 125.0146204 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB0000251_HMDB00251
Ala/Phe/Tyr/Tyr 14.5230602 562.2430899 0 0 KTLPYCRHMZMJSV-UZTPZCRESA-N 0
Glu/Gln/Gln/Arg/Tyr 8.877452117 722.3350239 0 0 WIGPLZIZPYSULQ-SXYSDOLCSA-N 0
Ala/Asp/Asp/Phe/Trp 28.5490756 652.2496548 0 0 YFQXIDSTKLYJPB-AGIBEUSCSA-N 0
Ala/Lys/Lys/Val/Trp 11.57569838 630.3844027 0 0 PJFUMZMTIYNQFP-YPOOPGCJSA-N 0
Ile/Arg/Val/Val/Tyr 13.14531394 648.3950356 0 0 WTBFAZSBXQSSBQ-LHOYKQQOSA-N 0
Asp/Glu/Ile/Lys/Trp 4.819107165 689.33868 0 0 LRWDTNODQNWWKN-XBMFTUMQSA-N 0
alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man 17.38996776 869.3028922 C04923 0 JMTBNWRTXSLTIC-CDJUDSBSSA-N 0
Ser/Ser/Tyr/Tyr/Tyr 14.62597851 681.2651006 0 0 YWPMJVIPHJNKRJ-XLIKFSOKSA-N 0
PA(32:0) 3.799156481 648.4732679 C00416 LMGP10010871_LMGP10010897_LMGP10010889_LMGP10010930_LMGP10010941_LMGP10010936_LMGP10010027_LMGP10010917_LMGP10010866_LMGP10010012 OFTQLDAAJRJUBV-MGBGTMOVSA-N HMDB0115710_HMDB0115237_HMDB0115806_HMDB00674_HMDB0114873_HMDB0114777_HMDB0115621_HMDB0115932_HMDB0115848_HMDB0115696_HMDB0115634_HMDB0000674_HMDB0115890_HMDB0115789_HMDB0115059_HMDB0115831
PGP(a-29:0) 12.10931644 760.4295207 0 0 GDXALHUPZNJFSO-ADIDXWPESA-N HMDB0116522
Phe/Phe/Phe/Pro/Thr 14.61114382 657.3152502 0 0 RPZZAKSAVYWKBA-GYRZJGLGSA-N 0
Phe/Phe/Pro/Val/Tyr 14.53553456 671.3314755 0 0 TYRGNUHGVILLGW-XDIGFQIYSA-N 0
PA(34:2) 3.771345692 672.4735798 C00416 LMGP10010558_LMGP10010101_LMGP10010230_LMGP10010903_LMGP10010892_LMGP10010877_LMGP10010177_LMGP10010023_LMGP10010483_LMGP10010284_LMGP10010064_LMGP10010529_LMGP10010126_LMGP10010755_LMGP10010881 BVUVPMXWNQLWSZ-VCEJZXRASA-N HMDB0114925_HMDB0115504_HMDB0114900_HMDB0007860_HMDB07860_HMDB0115092_HMDB0114949_HMDB0115532
PA(34:1) 3.766568547 674.4885859 C00416_C13889 LMGP10010176_LMGP10010455_LMGP10010147_LMGP10010887_LMGP10010254_LMGP10010032_LMGP10010509_LMGP10010018_LMGP10010100_LMGP10010528_LMGP10010063_LMGP10010482_LMGP10010209_LMGP10010125_LMGP10010724_LMGP10010007_LMGP10010229_LMGP10010964 LCTKESRXOZSUCR-XHYHITGYSA-N HMDB0115062_HMDB07859_HMDB0115091_HMDB0114877_HMDB0114924_HMDB0031130_HMDB07858_HMDB0007859_HMDB0007858_HMDB0114899
Dulcoside A 14.61189616 788.3852162 0 0 CANAPGLEBDTCAF-UHFFFAOYSA-N HMDB0036708
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 18.72845971 1031.356799 0 0 PEUZRRLTMGKWMA-DWMVHJGWSA-N 0
PA(36:3) 3.763391938 698.4884164 0 LMGP10010905_LMGP10010488_LMGP10010314_LMGP10010293_LMGP10010375_LMGP10010961_LMGP10010405_LMGP10010563_LMGP10010348_LMGP10010313_LMGP10010593_LMGP10010134_LMGP10010758_LMGP10010216 FIJDZRJJPLMKEQ-VCAYUJMESA-N HMDB0115536_HMDB0114902_HMDB0114840_HMDB0114978_HMDB0114805_HMDB0114879_HMDB0114927_HMDB0115297_HMDB0115005_HMDB0115564_HMDB0114952_HMDB0115121_HMDB0115511_HMDB0114953_HMDB0115512_HMDB0114878
PA(36:2) 3.747149449 700.5039411 C00416 LMGP10010562_LMGP10010962_LMGP10010263_LMGP10010036_LMGP10010876_LMGP10010487_LMGP10010533_LMGP10010757_LMGP10010459_LMGP10010105_LMGP10010215_LMGP10010195_LMGP10010133_LMGP10010292_LMGP10010727 IIMFLKINUHKKSA-SLLMOJSDSA-N HMDB0116699_HMDB07863_HMDB0007863_HMDB0007862_HMDB07861_HMDB0007861_HMDB0115095_HMDB0115296_HMDB0115271_HMDB07862_HMDB07864_HMDB07865_HMDB0114951_HMDB0007865_HMDB0007864_HMDB0114804_HMDB0115510_HMDB0115535_HMDB0031129
PE(34:2) 4.021381463 715.5160357 C00350 LMGP02010416_LMGP02011198_LMGP02010492_LMGP02010545_LMGP02010873_LMGP02011209_LMGP02010844_LMGP02010379_LMGP02010798_LMGP02011269_LMGP02011220_LMGP02010441_LMGP02011194_LMGP02010599_LMGP02011071_LMGP02010042 SPKIMNVTCJNMOI-RLSIPVDZSA-N HMDB09283_HMDB08867_HMDB09251_HMDB0009023_HMDB0009283_HMDB0008867_HMDB09056_HMDB0008960_HMDB09088_HMDB0009088_HMDB0008959_HMDB08959_HMDB0009056_HMDB08960_HMDB0008835_HMDB0009251_HMDB0008928_HMDB09023_HMDB08928_HMDB08835
PA(36:1) 3.758837624 702.5196785 0 LMGP10010512_LMGP10010214_LMGP10010678_LMGP10010972_LMGP10010458_LMGP10010701_LMGP10010037_LMGP10010726_LMGP10010104_LMGP10010262_LMGP10010486_LMGP10010963_LMGP10010132_LMGP10010532_LMGP10010236_LMGP10010184 QWNJKTNPNHAYRH-CAPKZEEOSA-N HMDB0115241_HMDB0115065_HMDB0114789_HMDB0114926_HMDB0115094_HMDB0115270_HMDB0114901
PE(P-34:1) 4.696376087 701.5375594 C00350 LMGP02030065_LMGP02030041_LMGP02030095 FCPBFHHIKXPHHN-CSTBBDSDSA-N HMDB08951_HMDB0009081_HMDB0011404_HMDB08983_HMDB0009048_HMDB08952_HMDB0008952_HMDB0008951_HMDB0011437_HMDB0011342_HMDB11342_HMDB11437_HMDB11404_HMDB09048_HMDB11372_HMDB09081_HMDB0011372_HMDB0008983
PE(34:1) 5.565303236 717.531227 C13877_C00350 LMGP02010462_LMGP02010524_LMGP02010824_LMGP02010311_LMGP02010797_LMGP02011204_LMGP02010010_LMGP02010099_LMGP02010100_LMGP02010770_LMGP02010009_LMGP02010569_LMGP02010415_LMGP02010440_LMGP02010491_LMGP02010843_LMGP02010544_LMGP02011040_LMGP02010378 BGGKMIPCFKMSNW-IEHWZJNJSA-N HMDB0009250_HMDB0008927_HMDB08958_HMDB08834_HMDB08866_HMDB08926_HMDB0008834_HMDB08990_HMDB09218_HMDB0009022_HMDB0008866_HMDB0008958_HMDB0008990_HMDB0009055_HMDB09055_HMDB09250_HMDB0009218_HMDB0008926_HMDB09022_HMDB08927
N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 7.738409667 764.5683271 0 LMSP03020075 TZNNTMYXUOOIGE-VTAPXIELSA-N 0
Malonic semialdehyde 11.53406085 88.01591965 C00222 0 OAKURXIZZOAYBC-UHFFFAOYSA-N HMDB11111_HMDB0011111
3-Phosphonopyruvate 15.47671886 167.982132 C02798 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N 0
Glyceric acid 11.42923698 106.0265985 C00258 0 RBNPOMFGQQGHHO-UHFFFAOYSA-N HMDB0006372_HMDB06372_HMDB0031818_HMDB00139_HMDB0000139
3-Sulfinoalanine 14.12378978 153.0095136 C00606 0 WVMUCBHSEHBMKA-REOHCLBHSA-N HMDB0000996
Cysteic acid 15.05899051 169.0042855 C00506 0 XVOYSCVBGLVSOL-UHFFFAOYSA-N HMDB02757_HMDB0002757
Dihydroxyacetone phosphate 14.96187247 169.9979811 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB0001473_HMDB01473
PS(34:1) 3.789002691 761.5214985 C13880 LMGP03010010_LMGP03010102_LMGP03010256_LMGP03010530_LMGP03010127_LMGP03010725_LMGP03010211_LMGP03010511_LMGP03010457_LMGP03010024_LMGP03010959_LMGP03010231_LMGP03010007_LMGP03010149_LMGP03010484_LMGP03010178_LMGP03010887_LMGP03010065 XYPIHUCDNHNKLP-BYPDXEAXSA-N HMDB0012387_HMDB0012357_HMDB12357_HMDB12367_HMDB0112512_HMDB12387_HMDB0012367_HMDB12377_HMDB0112270_HMDB0112540_HMDB0112277_HMDB0112267_HMDB0112274_HMDB0012377
PG(34:1) 3.705088974 748.5251319 C13883 LMGP04010211_LMGP04010484_LMGP04010511_LMGP04010065_LMGP04010457_LMGP04010149_LMGP04010008_LMGP04010962_LMGP04010887_LMGP04010256_LMGP04010178_LMGP04010987_LMGP04010530_LMGP04010127_LMGP04010725_LMGP04010002_LMGP04010231_LMGP04010102 UTZFGBMGFFOIGB-QCMQKWBUSA-N HMDB0010601_HMDB0010615_HMDB10630_HMDB0010587_HMDB10601_HMDB0010630_HMDB0010574_HMDB10587_HMDB0010573_HMDB10574_HMDB10573_HMDB10615
PA(38:6) 3.746560648 720.473602 0 LMGP10010601_LMGP10010602_LMGP10010630_LMGP10010444_LMGP10010878_LMGP10010572_LMGP10010856_LMGP10010875_LMGP10010414_LMGP10010038_LMGP10010386_LMGP10010845 XGGSYGDAYDABQJ-UVIMULPNSA-N HMDB0115203_HMDB0115569_HMDB0115152_HMDB0115379_HMDB0114936_HMDB0115127_HMDB0115570_HMDB0114987_HMDB0114961_HMDB0115128_HMDB0115179_HMDB0114869_HMDB0114868_HMDB0114962_HMDB0115204_HMDB0115523_HMDB0115542_HMDB0114911_HMDB0115404_HMDB0115014_HMDB0114849_HMDB0115525_HMDB0115353_HMDB0115526
PA(38:5) 3.739727677 722.4885154 0 LMGP10010629_LMGP10010385_LMGP10010879_LMGP10010571_LMGP10010357_LMGP10010542_LMGP10010443_LMGP10010884_LMGP10010658_LMGP10010793_LMGP10010570_LMGP10010413_LMGP10010600_LMGP10010223 QZKYQQZCWDOSMU-SFYMUWBZSA-N HMDB0116704_HMDB0115327_HMDB0114935_HMDB0115151_HMDB0115495_HMDB0115040_HMDB0115177_HMDB0114909_HMDB0115150_HMDB0114847_HMDB0115178_HMDB0115541_HMDB0115522_HMDB0115102_HMDB0115521_HMDB0114848_HMDB0114867_HMDB0115378_HMDB0114960_HMDB0115352_HMDB0115524_HMDB0114910_HMDB0115126_HMDB0114886_HMDB0114934_HMDB0115540
PA(O-38:5) 3.729486289 708.5093158 0 LMGP10020087 JAQLTHPCSVEQKJ-FIIISHEISA-N 0
PE(36:3) 3.99483225 741.5294135 C00350 LMGP02010690_LMGP02010663_LMGP02011222_LMGP02011074_LMGP02010720_LMGP02010048_LMGP02010531_LMGP02010803_LMGP02010878_LMGP02010045_LMGP02010628_LMGP02010908_LMGP02010629_LMGP02010449_LMGP02010608 SUGLKZVXTGKYMP-AVRWMSRUSA-N HMDB0009548_HMDB08967_HMDB0009287_HMDB0009319_HMDB08936_HMDB09319_HMDB09548_HMDB08935_HMDB0009123_HMDB09287_HMDB09352_HMDB09091_HMDB08995_HMDB09027_HMDB0008995_HMDB08996_HMDB0009156_HMDB0008936_HMDB0009091_HMDB0009352_HMDB09092_HMDB0008876_HMDB0009027_HMDB0009092_HMDB08876_HMDB09156_HMDB0008967_HMDB09123_HMDB0009060_HMDB0008935_HMDB09060_HMDB0008996
PC(33:2) 4.571283878 743.547305 C00157 LMGP01011443_LMGP01011528_LMGP01011557_LMGP01011599_LMGP01011836_LMGP01011396_LMGP01011481_LMGP01010543_LMGP01011618_LMGP01011465_LMGP01011354_LMGP01011759 QHOURZDLKBFDGQ-ZSIBMOKUSA-N HMDB0007940_HMDB0008132_HMDB08132_HMDB07940
PE(P-36:1) 3.995105743 729.567754 C00350 LMGP02030004_LMGP02030069_LMGP02030025 XJRBLUARQNXNQS-CSASKLPHSA-N HMDB11375_HMDB0011374_HMDB0011375_HMDB11406_HMDB09017_HMDB09049_HMDB11439_HMDB0009082_HMDB0011348_HMDB0009279_HMDB0009049_HMDB0009017_HMDB09279_HMDB0009018_HMDB0011439_HMDB11348_HMDB09018_HMDB0011406_HMDB09082_HMDB11374
PE(36:1) 4.002138801 745.560912 C00350 LMGP02010322_LMGP02010529_LMGP02010312_LMGP02010847_LMGP02010301_LMGP02010499_LMGP02010801_LMGP02011016_LMGP02010577_LMGP02010551_LMGP02010330_LMGP02011042_LMGP02010419_LMGP02010993_LMGP02010773_LMGP02010447_LMGP02010050_LMGP02010036_LMGP02010827 RETPVUGMYRRYPF-SGFDTVKUSA-N HMDB0010568_HMDB09514_HMDB0008842_HMDB0008993_HMDB09221_HMDB0114041_HMDB0008933_HMDB09482_HMDB08874_HMDB0009253_HMDB09024_HMDB09057_HMDB0009482_HMDB08992_HMDB09253_HMDB08965_HMDB0009221_HMDB0009024_HMDB0008965_HMDB10568_HMDB0009057_HMDB0008992_HMDB08933_HMDB0008874_HMDB08993_HMDB0009514_HMDB08842
PS(36:4) 3.776584145 783.5055429 0 LMGP03010886_LMGP03010038_LMGP03010874_LMGP03010330_LMGP03010219_LMGP03010596_LMGP03010378_LMGP03010789_LMGP03010880_LMGP03010436_LMGP03010859_LMGP03010023_LMGP03010108 FCMMQVCGAUYOQK-SRXFDEGJSA-N HMDB0012421_HMDB0012431_HMDB0112391_HMDB0012392_HMDB0112788_HMDB0012412_HMDB12431_HMDB0112468_HMDB0012402_HMDB12392_HMDB0112597_HMDB12371_HMDB0012371_HMDB0112361_HMDB0112450_HMDB0112390_HMDB0112303_HMDB12361_HMDB0116750_HMDB0112449_HMDB0112657_HMDB12421_HMDB0012361_HMDB0112374_HMDB0112490_HMDB12412_HMDB12402_HMDB0112410
PS(36:3) 3.774869357 785.5209454 0 LMGP03010018_LMGP03010759_LMGP03010377_LMGP03010295_LMGP03010136_LMGP03010407_LMGP03010315_LMGP03010903_LMGP03010958_LMGP03010218_LMGP03010490_LMGP03010565_LMGP03010350_LMGP03010316_LMGP03010595 MWONMGIZXLAUBR-QUBHBNJHSA-N HMDB0112426_HMDB0112347_HMDB0012360_HMDB0112315_HMDB0112762_HMDB0112571_HMDB12401_HMDB12420_HMDB12360_HMDB0012401_HMDB0012411_HMDB0012420_HMDB12411_HMDB0012391_HMDB0112360_HMDB0112596_HMDB12391_HMDB12381_HMDB0112373_HMDB0112448_HMDB0112389_HMDB0012381
PS(36:2) 3.774847622 787.5368764 0 LMGP03010489_LMGP03010265_LMGP03010135_LMGP03010564_LMGP03010107_LMGP03010217_LMGP03010030_LMGP03010535_LMGP03010031_LMGP03010758_LMGP03010197_LMGP03010294_LMGP03010461_LMGP03010876_LMGP03010728 WUYWGUMWHYNCES-OAWFJHOXSA-N HMDB0112761_HMDB12380_HMDB0012390_HMDB0112288_HMDB0112570_HMDB0112291_HMDB0112737_HMDB12400_HMDB0112314_HMDB0012400_HMDB0112302_HMDB0012380_HMDB12390_HMDB0112544_HMDB0112346_HMDB0112272_HMDB0112290
PG(36:2) 3.686721498 774.5413029 0 LMGP04010985_LMGP04010564_LMGP04010535_LMGP04010982_LMGP04010135_LMGP04010758_LMGP04010197_LMGP04010461_LMGP04010107_LMGP04010265_LMGP04010033_LMGP04010489_LMGP04010728_LMGP04010217_LMGP04010876_LMGP04010294 JPRWHUSRRGNLOV-KKUBIFFLSA-N HMDB0010605_HMDB0010618_HMDB0010634_HMDB0010633_HMDB10633_HMDB0010619_HMDB10605_HMDB10618_HMDB0010647_HMDB10619_HMDB10634_HMDB10647
PS(36:1) 3.78400151 789.5517848 C02737 LMGP03010216_LMGP03010134_LMGP03010727_LMGP03010488_LMGP03010186_LMGP03010025_LMGP03010460_LMGP03010034_LMGP03010106_LMGP03010967_LMGP03010238_LMGP03010264_LMGP03010679_LMGP03010702_LMGP03010534_LMGP03010514 OUMZAOJFRJQBOF-ZDTPGCPQSA-N HMDB0112289_HMDB0112301_HMDB0112286_HMDB0010163_HMDB0112515_HMDB0012389_HMDB0112543_HMDB0112708_HMDB12389_HMDB0112736_HMDB0112388_HMDB0112279_HMDB0112287_HMDB10163
PG(36:1) 3.795363707 776.5552327 0 LMGP04010186_LMGP04010216_LMGP04010488_LMGP04010727_LMGP04010134_LMGP04010037_LMGP04010514_LMGP04010534_LMGP04010238_LMGP04010702_LMGP04010106_LMGP04010970_LMGP04010679_LMGP04010264_LMGP04010460_LMGP04010961 HSJNITDXQQDYMJ-KZUSSCLUSA-N HMDB10617_HMDB10604_HMDB0010617_HMDB10603_HMDB10632_HMDB0010603_HMDB0010604_HMDB0010632
PS(O-36:1) 5.396487306 821.5780456 0 LMGP03020027_LMGP03020012_LMGP03020047 NHFUOLYNPLVMLN-BFCPHGQOSA-N 0
PG(36:0) 3.964988975 778.5726074 0 LMGP04010922_LMGP04010237_LMGP04010971_LMGP04010848_LMGP04010459_LMGP04010038_LMGP04010912_LMGP04010678_LMGP04010864 FVJZSBGHRPJMMA-IOLBBIBUSA-N HMDB10602_HMDB0010602
PC(35:5) 3.944496034 765.5301104 C00157 LMGP01011536_LMGP01011930_LMGP01011681_LMGP01011454_LMGP01011650_LMGP01011902_LMGP01011709_LMGP01011425_LMGP01011565_LMGP01011564 LSYAJRTVZQKSRW-BPFCGSCHSA-N HMDB07951_HMDB0008494_HMDB08494_HMDB0007951
PE(P-38:4) 5.399157264 751.5520249 C00350 0 RPUWJMQATPICRU-OBYIALEPSA-N HMDB0009348_HMDB09380_HMDB09348_HMDB0011449_HMDB0009380_HMDB09347_HMDB09412_HMDB11449_HMDB0009445_HMDB0009381_HMDB11417_HMDB11416_HMDB09381_HMDB0011417_HMDB0009412_HMDB09609_HMDB0009609_HMDB11386_HMDB0011386_HMDB0009347_HMDB09445_HMDB0011416
PE(38:4) 3.950888631 767.5454022 C00350 LMGP02010129_LMGP02010884_LMGP02010855_LMGP02010117_LMGP02010671_LMGP02010699_LMGP02010116_LMGP02010118_LMGP02010856_LMGP02010119_LMGP02010943_LMGP02010027_LMGP02010648_LMGP02010532_LMGP02010757_LMGP02010727_LMGP02010914_LMGP02010115_LMGP02011108_LMGP02010114 HBFLSLPWIYZXSD-MRGKWKLGSA-N HMDB09034_HMDB09322_HMDB0009322_HMDB0009355_HMDB0009003_HMDB09420_HMDB09583_HMDB09067_HMDB0009067_HMDB09260_HMDB0009387_HMDB09387_HMDB0009228_HMDB09004_HMDB0009259_HMDB0009068_HMDB09291_HMDB0009323_HMDB0009291_HMDB09068_HMDB09003_HMDB0009131_HMDB0008943_HMDB0009260_HMDB0009099_HMDB0009004_HMDB0009164_HMDB09355_HMDB0009034_HMDB0009356_HMDB09196_HMDB0009035_HMDB09356_HMDB09228_HMDB0009583_HMDB09164_HMDB09259_HMDB09035_HMDB0009420_HMDB09323_HMDB09099_HMDB0008969_HMDB08943_HMDB0009196_HMDB08969_HMDB09131
PI(34:2) 3.769841935 834.5251169 C00626 LMGP06010725_LMGP06010096_LMGP06010862_LMGP06010147_LMGP06010959_LMGP06010851_LMGP06010071_LMGP06010453_LMGP06010499_LMGP06010847_LMGP06010200_LMGP06010254_LMGP06010034_LMGP06010528_LMGP06010873 BSNJSZUDOMPYIR-KOHXHNRGSA-N HMDB0009835_HMDB0062653_HMDB09784_HMDB09823_HMDB09801_HMDB0009846_HMDB09807_HMDB09800_HMDB09846_HMDB0009807_HMDB09803_HMDB0009803_HMDB0009784_HMDB09835_HMDB0009801_HMDB0009823_HMDB0009800
PI(O-34:0) 14.96977458 824.5763533 0 LMGP06020044_LMGP06020074_LMGP06020081 ALSFYLPROHQTRN-PBYYAGTFSA-N 0
PS(38:6) 3.758915579 807.5056409 0 LMGP03010857_LMGP03010446_LMGP03010574_LMGP03010416_LMGP03010603_LMGP03010878_LMGP03010043_LMGP03010632_LMGP03010875_LMGP03010388_LMGP03010846_LMGP03010604 NGXDZRGVXNXWSW-UHFFFAOYSA-N HMDB0112368_HMDB0112433_HMDB0012415_HMDB0112456_HMDB0012425_HMDB12442_HMDB0112474_HMDB0012405_HMDB0112686_HMDB0112457_HMDB0012362_HMDB0112843_HMDB0112577_HMDB0112685_HMDB12362_HMDB0112603_HMDB12435_HMDB0112399_HMDB0112602_HMDB0012442_HMDB0112369_HMDB0112662_HMDB12415_HMDB0112498_HMDB0112416_HMDB0112623_HMDB0012435_HMDB0112818_HMDB12405_HMDB12425
PS(38:5) 3.755180371 809.5214471 0 LMGP03010415_LMGP03010879_LMGP03010884_LMGP03010225_LMGP03010359_LMGP03010794_LMGP03010544_LMGP03010445_LMGP03010631_LMGP03010572_LMGP03010387_LMGP03010659_LMGP03010573_LMGP03010602 KUGZOCKMPSWEGI-CCWDTQCASA-N HMDB0112473_HMDB0012394_HMDB0112661_HMDB0112398_HMDB0112576_HMDB0112601_HMDB12434_HMDB12424_HMDB0012404_HMDB12394_HMDB0012434_HMDB0112817_HMDB0112397_HMDB0112353_HMDB0112637_HMDB0112367_HMDB0116761_HMDB0112354_HMDB0112792_HMDB0116754_HMDB0112415_HMDB0112842_HMDB0012424_HMDB0112378_HMDB0112684_HMDB12404_HMDB0116763_HMDB0116758_HMDB0112432_HMDB0112660
PG(38:5) 3.68033654 796.5259634 0 LMGP04010544_LMGP04010387_LMGP04010359_LMGP04010225_LMGP04010445_LMGP04010415_LMGP04010573_LMGP04010794_LMGP04010602_LMGP04010572_LMGP04010631_LMGP04010879_LMGP04010884_LMGP04010659 LVQOWSPRPQUBPY-MCQYTGMZSA-N HMDB0010582_HMDB10654_HMDB10640_HMDB0010640_HMDB0116578_HMDB0010625_HMDB0010653_HMDB0010596_HMDB10596_HMDB10582_HMDB0116581_HMDB10583_HMDB0116621_HMDB10625_HMDB0116609_HMDB0116610_HMDB0010654_HMDB0010583_HMDB0116743_HMDB10653
PS(38:4) 3.758610201 811.5368797 C02737 LMGP03010630_LMGP03010358_LMGP03010039_LMGP03010543_LMGP03010335_LMGP03010444_LMGP03010386_LMGP03010601_LMGP03010793_LMGP03010571_LMGP03010414_LMGP03010965_LMGP03010542_LMGP03010949 QREHMAHNWVVNGX-LTOHLDJJSA-N HMDB0112550_HMDB0112791_HMDB0112659_HMDB0112472_HMDB0012383_HMDB0112549_HMDB0012393_HMDB12383_HMDB0112600_HMDB0112396_HMDB0012423_HMDB0010165_HMDB12393_HMDB12423_HMDB0112497_HMDB10165_HMDB12433_HMDB0112352_HMDB0112599_HMDB0112522_HMDB0112414_HMDB0112431_HMDB0112395_HMDB0112575_HMDB0112455_HMDB0012433_HMDB0112622
PC(P-36:3) 7.731610756 767.5837761 C00157 LMGP01030129_LMGP01030039_LMGP01090026_LMGP01090023_LMGP01030059_LMGP01090040_LMGP01090028_LMGP01090022_LMGP01030060_LMGP01090044 SWWXTMWKIUVGCD-NXTBAPBJSA-N HMDB08162_HMDB0011310_HMDB0008162_HMDB0008422_HMDB0008161_HMDB11245_HMDB0008390_HMDB08161_HMDB08226_HMDB11310_HMDB0008226_HMDB11246_HMDB0011218_HMDB0008193_HMDB0011219_HMDB0011246_HMDB11218_HMDB08390_HMDB08193_HMDB11277_HMDB0011277_HMDB08422_HMDB0011245_HMDB11219
PE(P-40:7) 3.908158871 773.5346478 C00350 LMGP02030006 FWBRUXSXJSMIRC-VJIHGULMSA-N HMDB11460_HMDB0011460_HMDB09710_HMDB0011427_HMDB0009711_HMDB0009710_HMDB11427_HMDB09711
PE(P-40:6) 3.908119632 775.5508288 C00350 LMGP02030005 USEPMOIFGHPDNK-MNDXXDKYSA-N HMDB0009678_HMDB0011458_HMDB0009644_HMDB0009645_HMDB0009709_HMDB09678_HMDB0009677_HMDB11394_HMDB11425_HMDB0011459_HMDB11459_HMDB11426_HMDB11458_HMDB0011425_HMDB0011426_HMDB09645_HMDB09677_HMDB09709_HMDB09644_HMDB0011394
PI(36:4) 3.776106988 858.5256552 C00626 LMGP06010828_LMGP06010404_LMGP06010843_LMGP06010346_LMGP06010850_LMGP06010187_LMGP06010564_LMGP06010298_LMGP06010958_LMGP06010856_LMGP06010076_LMGP06010758_LMGP06010927 QABXOBXYNADSMS-FINYZNFOSA-N HMDB0009790_HMDB0009859_HMDB0009850_HMDB09863_HMDB09893_HMDB0009893_HMDB09790_HMDB09859_HMDB0009863_HMDB0009828_HMDB09864_HMDB09839_HMDB09840_HMDB0062771_HMDB0009840_HMDB09827_HMDB0009827_HMDB09828_HMDB09899_HMDB09789_HMDB0009839_HMDB09850_HMDB0009789_HMDB0009899_HMDB0009860_HMDB0009864_HMDB09860
PS(39:4) 3.749336009 825.5544466 0 LMGP03010472_LMGP03010766_LMGP03010795_LMGP03010689_LMGP03010607_LMGP03010636_LMGP03010305_LMGP03010247_LMGP03010450_LMGP03010502 HKVBMGDYFMSDES-JEJCSLMQSA-N 0
PE(P-40:4) 3.948808613 779.5832449 C00350 LMGP02030061_LMGP02030085 OJCHOVMLEHFBOD-IKHSQHJKSA-N HMDB0011391_HMDB0009610_HMDB09610_HMDB11391
PI(36:2) 3.783281708 862.5567522 C00626 LMGP06010532_LMGP06010697_LMGP06010165_LMGP06010262_LMGP06010727_LMGP06010009_LMGP06010075_LMGP06010429_LMGP06010233_LMGP06010846_LMGP06010457_LMGP06010503_LMGP06010956_LMGP06010103_LMGP06010185 KZVRAFHIKMDULK-PDPKURFXSA-N HMDB09847_HMDB0009837_HMDB09809_HMDB0009847_HMDB09824_HMDB0009786_HMDB0009824_HMDB0009825_HMDB09786_HMDB09875_HMDB0009875_HMDB09836_HMDB0009809_HMDB09825_HMDB0009836_HMDB09837
PI(36:1) 3.791295968 864.572768 0 LMGP06010232_LMGP06010102_LMGP06010184_LMGP06010932_LMGP06010456_LMGP06010428_LMGP06010671_LMGP06010154_LMGP06010206_LMGP06010482_LMGP06010957_LMGP06010696_LMGP06010648_LMGP06010941_LMGP06010074_LMGP06010502 PONHAMBNZIFEKT-HLQOLDBXSA-N 0
SM(d40:1(OH)) 7.612795422 846.6474702 C00550 0 ZUSFLIGNJFDBRL-FYGIKZFGSA-N HMDB0013466_HMDB13466
PG(40:10) 7.816264769 814.4799696 0 LMGP04010832_LMGP04010671_LMGP04010455 BMKGVIWEXORLPR-NHCONJQASA-N 0
PS(40:8) 3.756455641 831.5062086 0 LMGP03010803_LMGP03010454_LMGP03010858_LMGP03010829_LMGP03010979_LMGP03010669_LMGP03010613 AZDQMSOBBOSMAG-CUZBFJQDSA-N HMDB0112693_HMDB0112464_HMDB0112823_HMDB12438_HMDB0112670_HMDB0112824_HMDB0012406_HMDB0112694_HMDB0116756_HMDB0012446_HMDB0112482_HMDB0116788_HMDB0112799_HMDB0112644_HMDB0112848_HMDB0112506_HMDB0112671_HMDB0116767_HMDB12446_HMDB12406_HMDB0112612_HMDB0012438_HMDB0112481
PS(40:5) 3.74969021 837.550828 C02737 LMGP03010339_LMGP03010610_LMGP03010771_LMGP03010799_LMGP03010394_LMGP03010741_LMGP03010770_LMGP03010666_LMGP03010422_LMGP03010580_LMGP03010550_LMGP03010452_LMGP03010523_LMGP03010639 MNNKFDDWOSVWJL-JAWFKQLMSA-N HMDB0112641_HMDB0112794_HMDB0112844_HMDB0112795_HMDB0116762_HMDB0112383_HMDB0112666_HMDB0112403_HMDB0112819_HMDB0010166_HMDB10166_HMDB0112420_HMDB0112479_HMDB0112607_HMDB0112556_HMDB0112462_HMDB0112582_HMDB0112581_HMDB0116759_HMDB0112770_HMDB0112771_HMDB0116775_HMDB0112690_HMDB0112530_HMDB0112627
PS(40:4) 3.756413175 839.566134 0 LMGP03010739_LMGP03010740_LMGP03010393_LMGP03010609_LMGP03010713_LMGP03010862_LMGP03010579_LMGP03010769_LMGP03010451_LMGP03010421_LMGP03010883_LMGP03010364_LMGP03010798_LMGP03010638_LMGP03010549 UZBGQAUYCOMBMI-FBAMSMPZSA-N HMDB0112504_HMDB0112769_HMDB0112478_HMDB0112437_HMDB0112745_HMDB0112665_HMDB0112555_HMDB0112626_HMDB0112640_HMDB0112793_HMDB0112382_HMDB0112718_HMDB0112529_HMDB0112746_HMDB0112554_HMDB0112580_HMDB0112606_HMDB0112461_HMDB0112528
PI(38:5) 3.764445692 884.5426343 C00626 LMGP06010540_LMGP06010193_LMGP06010327_LMGP06010383_LMGP06010512_LMGP06010854_LMGP06010599_LMGP06010763_LMGP06010628_LMGP06010570_LMGP06010355_LMGP06010413_LMGP06010541_LMGP06010849 ZNKMZGVZAZCFHT-JAGYCSJCSA-N HMDB0009832_HMDB0009896_HMDB09796_HMDB09833_HMDB0009901_HMDB0009795_HMDB09918_HMDB0009845_HMDB09883_HMDB0009916_HMDB09795_HMDB09902_HMDB0062586_HMDB0009854_HMDB09908_HMDB0009844_HMDB09901_HMDB0009804_HMDB09844_HMDB09895_HMDB0009883_HMDB09916_HMDB0009895_HMDB09855_HMDB09845_HMDB09890_HMDB0009902_HMDB0009796_HMDB0009855_HMDB09804_HMDB0009890_HMDB09854_HMDB0009918_HMDB0009833_HMDB09832_HMDB0009908_HMDB09896
PI(38:4) 3.767027779 886.5580129 C00626 LMGP06010762_LMGP06010010_LMGP06010921_LMGP06010382_LMGP06010511_LMGP06010303_LMGP06010539_LMGP06010939_LMGP06010354_LMGP06010510_LMGP06010598_LMGP06010569_LMGP06010412_LMGP06010326 BRQUDGADXJYXCW-AJBVXFDOSA-N HMDB09816_HMDB09793_HMDB09900_HMDB0009794_HMDB0009889_HMDB0009881_HMDB0009843_HMDB09881_HMDB09888_HMDB09830_HMDB0009815_HMDB0009831_HMDB09889_HMDB09877_HMDB09794_HMDB0009842_HMDB09912_HMDB09815_HMDB0009912_HMDB09853_HMDB09882_HMDB0009882_HMDB0009914_HMDB09842_HMDB09914_HMDB0009894_HMDB0009853_HMDB09843_HMDB09894_HMDB09831_HMDB0009888_HMDB0009830_HMDB0009816_HMDB0009900_HMDB0009877_HMDB0009793
PIP(38:4) 7.830447397 483.2612981 C00626 0 VMUXJCJTANDNLJ-SKOVWSDZSA-N HMDB0009922_HMDB10013_HMDB0010012_HMDB0010016_HMDB0009978_HMDB09990_HMDB09936_HMDB0010007_HMDB0009957_HMDB0009965_HMDB0010027_HMDB10004_HMDB0009936_HMDB09979_HMDB0010020_HMDB09965_HMDB0010028_HMDB0009966_HMDB10027_HMDB10020_HMDB10008_HMDB10012_HMDB10016_HMDB0009979_HMDB0010008_HMDB0010004_HMDB09966_HMDB09956_HMDB09922_HMDB0010013_HMDB09978_HMDB09957_HMDB0009956_HMDB0009990_HMDB10028_HMDB10007
SM(d42:1(OH)) 4.464380185 874.6790227 C00550 0 IOOMOQUTKQGEFH-BSZNTFKYSA-N HMDB0013469_HMDB13469
PS(O-42:6) 4.008903282 895.5955101 0 LMGP03020093 IMPNVTNIOWYGKT-GJYKSQESSA-N 0
(2R*,3R*)-1,2,3-Butanetriol 4.241616673 106.0629625 0 0 YAXKTBLXMTYWDQ-UHFFFAOYSA-N HMDB0034778
Uracil 11.86768744 112.0269495 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300_HMDB0000300
Fumaric acid 14.76769058 116.0109153 C00122 0 VZCYOOQTPOCHFL-OWOJBTEDSA-N HMDB00134_HMDB0000134
5-Aminoimidazole-4-carboxamide 8.531921682 172.059578 C04051 0 DVNYTAVYBRSTGK-UHFFFAOYSA-N HMDB03192_HMDB0003192
Allantoin 13.60198441 158.0439684 C01551_C02348_C02350 0 POJWUDADGALRAB-UHFFFAOYSA-N HMDB0000462_HMDB00462
2-Ketobutyric acid 14.74059032 102.0316416 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB0000005_HMDB00005
Methylselenopyruvate 15.95903186 217.92514 C18904 0 KCHPIRYOQIGZLW-UHFFFAOYSA-N HMDB0060490
Succinic acid 14.66348457 118.0266152 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB0000254_HMDB00254
Malic acid 15.49606569 134.021505 C00149_C03668_C00497 0 BJEPYKJPYRNKOW-UWTATZPHSA-N HMDB0031518_HMDB0000156_HMDB0000744_HMDB00156
Tartaric acid 16.93044442 150.0165213 C00552_C00898_C02107 0 FEWJPZIEWOKRBE-LWMBPPNESA-N HMDB00956_HMDB0062642_HMDB0000956_HMDB0029878
Aspartic acid 14.65549999 133.0374688 C00402_C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB0000191_HMDB06483_HMDB0006483_HMDB0062501_HMDB00191_HMDB0062186
Asparagine 15.14533137 132.053491 C00152_C01905 0 DCXYFEDJOCDNAF-UWTATZPHSA-N HMDB0033780_HMDB00168_HMDB0000168
Erythronic acid 12.1333538 136.0372081 C01620 LMFA01050097 JPIJQSOTBSSVTP-PWNYCUMCSA-N HMDB00613_HMDB0000613_HMDB00943
Erythrose 4-phosphate 12.44468417 200.0085571 C03109_C00279 0 NGHMDNPXVRFFGS-IUYQGCFVSA-N HMDB0001321_HMDB01321
3-Phospho-D-erythronate 11.52782069 216.0036261 C03356 0 CMVHVKHUWLAUNF-PWNYCUMCSA-N 0
DGCC(40:10) 5.579866184 819.5629059 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N 0
Trihexosylceramide (d18:1/16:0) 7.853337596 1023.672416 C04737 LMSP0502AA01 MGOOTGNGBOPVIV-ORIPQNMZSA-N HMDB0004879_HMDB04879
Arabinose 14.18995024 150.0527032 C02479_C02604_C00216_C00259 0 PYMYPHUHKUWMLA-WDCZJNDASA-N HMDB0000646_HMDB00646_HMDB0029942
Arabinonate 13.18293619 166.0477946 C05411_C00545_C00878_C01685_C05412_C00502 0 QXKAIJAYHKCRRA-BXXZVTAOSA-N HMDB0000867_HMDB0060256_HMDB0000539_HMDB0060255_HMDB0059750_HMDB00539_HMDB00867
Deoxyribose 5-phosphate 14.40386572 214.024307 C00673 0 KKZFLSZAWCYPOC-VPENINKCSA-N HMDB0001031_HMDB01031
Ribose 5-phosphate 15.19444096 230.0192901 C03736_C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548_HMDB0001548
2-C-Methyl-D-erythritol 4-phosphate 13.43758075 216.0401244 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0
Ribitol 5-phosphate 15.33274338 278.0405514 C02895_C01068_C02883_C03509 0 VJDOAZKNBQCAGE-UHFFFAOYSA-N 0
Imidazole-4-acetaldehyde 12.21214968 110.0479991 C05130 0 MQSRGWNVEZRLDK-UHFFFAOYSA-N HMDB03905_HMDB0003905
Imidazoleacetic acid 14.96419215 126.0428532 C02835 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N HMDB0002024_HMDB02024
4,5-Dihydroorotic acid 10.68314944 158.0326676 C00337 0 UFIVEPVSAGBUSI-REOHCLBHSA-N HMDB0003349_HMDB0000528_HMDB00528
5-ureidoimidazole-4-carboxylate 12.93380655 216.0494146 C05515 0 PQSKWIHIUOGLHX-UHFFFAOYSA-N 0
2-Hydroxy-2,4-pentadienoate 14.71332341 114.0316563 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0
2,5-Dioxopentanoate 11.64916662 130.0266088 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N HMDB0060365
1-Pyrroline-5-carboxylic acid 14.52893482 113.0476507 C04322_C03912 0 DWAKNKKXGALPNW-UHFFFAOYSA-N HMDB01301_HMDB0001301
3,4-Dehydrothiomorpholine-3-carboxylate 14.60101554 191.0251409 C04445 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N 0
A-Ketoglutaric acid oxime 7.847050296 161.0323996 0 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N HMDB02467_HMDB0002467
Ureidosuccinic acid 16.20061907 176.0433786 C00438 0 HLKXYZVTANABHZ-REOHCLBHSA-N HMDB0000828_HMDB00828
4-Hydroxy-2-oxopentanoate 7.825334543 132.0422695 C03589 LMFA01050466 HFKQINMYQUXOCH-UHFFFAOYSA-N 0
2-Dehydro-D-xylonate 12.32397117 164.0319993 C02928 0 NKOHBIIOWAKHMF-GBXIJSLDSA-N 0
4-Hydroxy-L-glutamic acid 14.85359665 163.0482248 C05947 0 HBDWQSHEVMSFGY-UHFFFAOYSA-N HMDB0062752_HMDB0002273
arabino-1,4-lactone 5-phosphate 12.16955369 228.0033229 0 0 BBDKIROTABXPPX-YVZJFKFKSA-L 0
Trihexosylceramide (d18:1/24:1) 7.857713767 1133.779114 C04737 LMSP0502AA07 FZLJBZZCTNZGFA-YOPMPTLHSA-N HMDB04883_HMDB0004883
Ganglioside GA1 (d18:1/22:0) 7.823180161 655.4212493 C06136 _C06136 LMSP0503AB04 SFQALHZMYKXUDN-NNQLCXAVSA-N HMDB0004905_HMDB04905
Ganglioside GA1 (d18:1/24:1) 4.801970445 668.4300801 C06136 _C06136 LMSP0503AB07 HVSCPOORNCFFOM-FLSKXLKNSA-N HMDB0004906_HMDB04906
Asp/Gly 16.11000713 190.059018 0 0 JHFNSBBHKSZXKB-UHFFFAOYSA-N HMDB0028753
2-Aceto-2-hydroxybutanoic acid 12.68370221 146.0579171 C00659_C06006 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900_HMDB0006900
3,3'-Thiobispropanoic acid 7.81768582 178.0300053 0 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N HMDB0031162
Gluconolactone 11.63154735 178.0477345 C02692_C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150_HMDB0000150
Glucuronic acid 14.08604443 194.0426276 C00191 0 AEMOLEFTQBMNLQ-UHFFFAOYSA-N HMDB03363_HMDB0000127_HMDB00127_HMDB0127846
Ala/Ala 10.94561662 160.084744 C00993 0 DEFJQIDDEAULHB-UHFFFAOYSA-N HMDB0028680
Thr/Gly 11.52539248 176.0796769 0 0 BIYXEUAFGLTAEM-UHFFFAOYSA-N HMDB0029061
4-Hydroxyhexan-3-one 4.805317869 116.083716 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N 0
Rhamnose 11.34151011 164.0685772 C00507_C02338_C02476_C02522 0 PNNNRSAQSRJVSB-UHFFFAOYSA-N HMDB0000849_HMDB00849_HMDB0124735
1-thio-beta-D-glucose 11.611832 242.0459176 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N 0
Fructose 16.99541785 180.063387 C00095_C00795_C02336 0 RFSUNEUAIZKAJO-UHFFFAOYSA-N HMDB00660_HMDB0125599_HMDB0000660
Gluconic acid 13.95625118 196.058259 C00257_C00880_C15930_C00800_C00817_C00770_C00514 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625_HMDB03290_HMDB0000625
Glucosamine 16.30136405 179.0794326 C00329_C08349 0 MSWZFWKMSRAUBD-QZABAPFNSA-N HMDB0001514_HMDB0030091_HMDB01514
Fucose 1-phosphate 13.44798528 244.0349095 C01099_C02985 0 PTVXQARCLQPGIR-DHVFOXMCSA-N HMDB01265_HMDB0001265
glycerophosphoserine 14.27817823 259.0455274 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N 0
beta-D-Fructose 1,6-bisphosphate 15.07930997 339.9959717 C00354_C05378 0 RNBGYGVWRKECFJ-ARQDHWQXSA-N HMDB01058_HMDB0060444
Glycerophosphoglycerol 14.20891446 292.0562144 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0
Urocanic acid 12.28522097 138.0428584 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB0000301_HMDB00301_HMDB0062562
cis-Aconitic acid 17.23097621 174.0164381 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072_HMDB0000072
Hydantoin-5-propionic acid 15.00640059 172.0482759 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212_HMDB0001212
Garcinia acid 15.83322851 208.0219692 0 LMFA01050511 ZMJBYMUCKBYSCP-UHFFFAOYSA-N HMDB0031159
N-Acetyl-L-aspartic acid 14.17847154 175.0480539 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812_HMDB0000812
Cysteinosuccinic acid 12.99720475 237.0311972 0 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N HMDB0029418
gamma-Glutamylglycine 14.24839839 204.0744299 0 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N HMDB0011667_HMDB11667
Asp/Ser 15.29350888 220.0695625 0 0 DWBZEJHQQIURML-UHFFFAOYSA-N HMDB0028762
Asn/Ser 13.32528934 219.08534 0 0 SONUFGRSSMFHFN-UHFFFAOYSA-N HMDB0028740
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 11.94402013 191.0793733 C16850 LMFA01050473 IFMHGOADXGYWMO-UHFFFAOYSA-N 0
alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22.06213757 272.0298696 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N 0
PE 8.792116726 271.0459043 0 0 FNMRNKWEDURENQ-UHFFFAOYSA-N 0
Bornesitol 12.42783208 194.0789662 C03659_C03660 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N HMDB0031437
altro-D-manno-Heptose 11.76397612 210.0743164 C06397 0 BGWQRWREUZVRGI-UHFFFAOYSA-N HMDB0029952
2,3,4,5,6,7-Hexahydroxyheptanoic acid 13.84714226 226.0689381 0 0 KWMLJOLKUYYJFJ-GASJEMHNSA-N HMDB0240292
2,3,5-Trihydroxytoluene 12.62618581 140.0473105 C03338 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N 0
Tetrahydrodipicolinate 7.820636815 171.0531145 C03972 0 CXMBCXQHOXUCEO-UHFFFAOYSA-N HMDB0012289_HMDB12289
2'-hydroxypyridoxol 7.917991306 185.0687727 0 0 FLVIETJQVDUKMQ-UHFFFAOYSA-N 0
Pyridoxine 5'-phosphate 13.48203712 249.0403575 C00627 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N HMDB01319_HMDB0001319
Nalpha,Nalpha-Dimethyl-L-histidine 12.31543496 183.1006719 C04259 0 IMOBSLOLPCWZKQ-ZETCQYMHSA-N 0
Ala/Glu 14.70014596 218.0901907 0 0 VYZAGTDAHUIRQA-UHFFFAOYSA-N HMDB0028686
beta-aspartyl-L-threonine 15.15875505 234.0852519 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169_HMDB0011169
Ala/Gly/Ser 12.50575923 233.101752 0 0 NBTGEURICRTMGL-WHFBIAKZSA-N 0
N-Acetylleucine 11.76414422 173.1051864 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB0011756_HMDB11756
2-{[1-(R)-Carboxyethyl]amino}pentanoate 12.27249165 235.1055127 C06326 0 AMDDRMIFTJHJGD-RITPCOANSA-N 0
N-Acetyl-D-glucosaminate 12.05976983 237.0851032 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0
N5-(L-1-Carboxyethyl)-L-ornithine 14.21801799 250.1164527 C04210 0 URXCSHLKVIJKBJ-UHFFFAOYSA-N 0
glycero-L-galacto-Octulose 14.78115328 240.0845359 0 0 HYWDXGGHANXDIV-UHFFFAOYSA-N HMDB0029954
N-Ethylglycocyamine 13.32361424 207.1107267 C02852 0 CTNBESGEKMCKRZ-AACCOFLISA-N 0
N-acetyl -D- glucosaminitol 13.26418685 223.1056457 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N 0
N-Gluconyl ethanolamine phosphate 11.03759515 365.072228 0 0 JNXDTQSHHDGYGF-JRTVQGFMSA-N HMDB0032294
4-Pyridoxolactone 13.75879228 165.0423803 C00971 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N HMDB0003454_HMDB03454
Thiolutin 13.13466757 274.00798 0 0 MHMRAFONCSQAIA-UHFFFAOYSA-N HMDB0034228
4-Pyridoxic acid 7.814677962 183.0531261 C00847 0 HXACOUQIXZGNBF-UHFFFAOYSA-N HMDB0000017_HMDB00017
Clavulanate 7.811061213 199.0480694 C06662 0 HZZVJAQRINQKSD-PBFISZAISA-N HMDB0014904
N,N-Dihydroxy-L-tyrosine 12.45182012 213.0638001 C15503 0 QPHSFUGCBGILSS-QMMMGPOBSA-N 0
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.38153038 229.0584313 C04796 0 PIYTUGMLAKPQKI-HOXQHFATSA-N 0
Pseudouridine 16.51933787 290.0757249 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767_HMDB0000767
Pyrimidine 5'-deoxynucleotide 14.71137152 278.066027 C08249 0 OEUMKDRFRJFWKM-DJLDLDEBSA-N 0
Ala/Asp/Gly 14.72208541 261.0961149 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N 0
AICAR 15.33056833 338.0620899 C04677 0 NOTGFIUVDGNKRI-UUOKFMHZSA-N HMDB0001517_HMDB01517
Lomustine 12.30504321 233.0928056 C07079 0 GQYIWUVLTXOXAJ-UHFFFAOYSA-N HMDB0015337
glucosylglycerate 14.56127017 268.0796813 C11544 0 DDXCFDOPXBPUJC-WEDYNZIRSA-N 0
FA methyl(8:0) 4.351837217 158.1306547 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0
Galactosylglycerol 14.52175051 300.1053947 C05401 0 NHJUPBDCSOGIKX-VGPGGAHRSA-N HMDB06790_HMDB0038664_HMDB0006790
erythro-L-galacto-Nonulose 16.55284084 270.0955083 0 0 USEZWDIVUDJKCA-UHFFFAOYSA-N HMDB0029955
beta-D-galactopyranosyl trimethylammonium bromide 13.33905246 221.1263452 0 0 XJJVSXNWONDQRZ-QMGXLNLGSA-N 0
3-Methyleneoxindole 5.604528009 145.0527226 C02796 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N 0
Monomethyl sulfate 12.40359722 111.9830207 C02704 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N 0
Hydroxymethylphosphonate 14.1491016 111.9924359 C06455 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N 0
Hydrogen phosphate 12.56075556 97.97701187 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142_HMDB0002142_HMDB02105_HMDB0001429_HMDB0000973_HMDB0002105
Phosphoramidate 27.84862565 96.99285745 C02306 0 PTMHPRAIXMAOOB-UHFFFAOYSA-N 0
selenium dioxide 12.51660374 111.9062626 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N 0
METABOLITES_END
#END