#METABOLOMICS WORKBENCH Ghizal_20240325_152554 DATATRACK_ID:4740 STUDY_ID:ST003144 ANALYSIS_ID:AN005159 PROJECT_ID:PR001955
VERSION 1
CREATED_ON March 27, 2024, 11:43 am
#PROJECT
PR:PROJECT_TITLE On-target, dual aminopeptidase inhibition provides cross-1 species antimalarial
PR:PROJECT_TITLE activity
PR:PROJECT_SUMMARY To combat the global burden of malaria, development of new drugs to replace or
PR:PROJECT_SUMMARY complement current therapies are urgently required. Here we show that the
PR:PROJECT_SUMMARY compound MMV1557817 is a selective, nanomolar inhibitor of both Plasmodium
PR:PROJECT_SUMMARY falciparum and Plasmodium vivax aminopeptidases M1 and M17, leading to
PR:PROJECT_SUMMARY inhibition of end stage haemoglobin digestion in asexual parasites. MMV1557817
PR:PROJECT_SUMMARY can kill sexual stage P. falciparum, is active against murine malaria and did
PR:PROJECT_SUMMARY not show any shift in activity against a panel of parasites resistant to other
PR:PROJECT_SUMMARY antimalarials. MMV1557817-resistant P. falciparum exhibited a slow growth rate
PR:PROJECT_SUMMARY that was quickly outcompeted by wild type parasites and were sensitised to the
PR:PROJECT_SUMMARY current clinical drug, artemisinin. Overall, these results confirm MMV1557817 as
PR:PROJECT_SUMMARY a lead compound for further drug development and highlight the potential of dual
PR:PROJECT_SUMMARY inhibition of M1 and M17 as an effective multi-species drug targeting 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 On-target, dual aminopeptidase inhibition provides cross-species antimalarial
ST:STUDY_TITLE activity
ST:STUDY_SUMMARY To combat the global burden of malaria, development of new drugs to replace or
ST:STUDY_SUMMARY complement current therapies are urgently required. Here we show that the
ST:STUDY_SUMMARY compound MMV1557817 is a selective, nanomolar inhibitor of both Plasmodium
ST:STUDY_SUMMARY falciparum and Plasmodium vivax aminopeptidases M1 and M17, leading to
ST:STUDY_SUMMARY inhibition of end stage haemoglobin digestion in asexual parasites. MMV1557817
ST:STUDY_SUMMARY can kill sexual stage P. falciparum, is active against murine malaria and did
ST:STUDY_SUMMARY not show any shift in activity against a panel of parasites resistant to other
ST:STUDY_SUMMARY antimalarials. MMV1557817-resistant P. falciparum exhibited a slow growth rate
ST:STUDY_SUMMARY that was quickly outcompeted by wild type parasites and were sensitised to the
ST:STUDY_SUMMARY current clinical drug, artemisinin. Overall, these results confirm MMV1557817 as
ST:STUDY_SUMMARY a lead compound for further drug development and highlight the potential of dual
ST:STUDY_SUMMARY inhibition of M1 and M17 as an effective multi-species drug targeting 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
#FACTORS
#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 - 78_irbcs_p_1 Sample source:iRBC | treatment:Compound MMV1557817 RAW_FILE_NAME(sample_name)=78_irbcs_p_1
SUBJECT_SAMPLE_FACTORS - 78_irbcs_p_2 Sample source:iRBC | treatment:Compound MMV1557817 RAW_FILE_NAME(sample_name)=78_irbcs_p_2
SUBJECT_SAMPLE_FACTORS - 78_irbcs_p_3 Sample source:iRBC | treatment:Compound MMV1557817 RAW_FILE_NAME(sample_name)=78_irbcs_p_3
SUBJECT_SAMPLE_FACTORS - 78_irbcs_p_4 Sample source:iRBC | treatment:Compound MMV1557817 RAW_FILE_NAME(sample_name)=78_irbcs_p_4
#COLLECTION
CO:COLLECTION_SUMMARY Metabolomics analysis of MMV1557817, MIPS2673 (ST002792) and 3 compared to DMSO
CO:COLLECTION_SUMMARY control (ST002108): P. falciparum (3D7) cultures at 6% parasitaemia and 2%
CO:COLLECTION_SUMMARY haematocrit were subject to double sorbitol synchronisation 14 hours apart,
CO:COLLECTION_SUMMARY followed by further incubation for 28-42 h to achieve the desired trophozoite
CO:COLLECTION_SUMMARY stage (28 hours post infection). Infected RBCs (2x108) were treated with 10x the
CO:COLLECTION_SUMMARY EC50 of MMV1557817 (320 nM), MIPS2673 (1 µM), 3 (4.53 µM) for 1 h, after which
CO:COLLECTION_SUMMARY metabolites were extracted, analysed and processed as previously described (7).
CO:COLLECTION_SUMMARY Principal-component analysis (PCA) and hierarchical clustering algorithms were
CO:COLLECTION_SUMMARY run also in Metaboanalyst (50). Metabolomics data are presented as relative
CO:COLLECTION_SUMMARY abundance values from 4-7 biological replicates. Differences were determined
CO:COLLECTION_SUMMARY using Welch’s t-test where significant interactions were observed.
CO:COLLECTION_SUMMARY Significance was determined at p values < 0.05. The metabolomics data for 3,
CO:COLLECTION_SUMMARY MIPS-2673 and drug-free controls were reported previously (7, 51).
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Metabolomics analysis of MMV1557817, MIPS2673 (ST002792) and 3 compared to DMSO
TR:TREATMENT_SUMMARY control (ST002108): P. falciparum (3D7) cultures at 6% parasitaemia and 2%
TR:TREATMENT_SUMMARY haematocrit were subject to double sorbitol synchronisation 14 hours apart,
TR:TREATMENT_SUMMARY followed by further incubation for 28-42 h to achieve the desired trophozoite
TR:TREATMENT_SUMMARY stage (28 hours post infection). Infected RBCs (2x108) were treated with 10x the
TR:TREATMENT_SUMMARY EC50 of MMV1557817 (320 nM), MIPS2673 (1 µM), 3 (4.53 µM) for 1 h, after which
TR:TREATMENT_SUMMARY metabolites were extracted, analysed and processed as previously described (7).
TR:TREATMENT_SUMMARY Principal-component analysis (PCA) and hierarchical clustering algorithms were
TR:TREATMENT_SUMMARY run also in Metaboanalyst (50). Metabolomics data are presented as relative
TR:TREATMENT_SUMMARY abundance values from 4-7 biological replicates. Differences were determined
TR:TREATMENT_SUMMARY using Welch’s t-test where significant interactions were observed.
TR:TREATMENT_SUMMARY Significance was determined at p values < 0.05. The metabolomics data for 3,
TR:TREATMENT_SUMMARY MIPS-2673 and drug-free controls were reported previously (7, 51).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Metabolomics analysis of MMV1557817, MIPS2673 (ST002792) and 3 compared to DMSO
SP:SAMPLEPREP_SUMMARY control (ST002108): P. falciparum (3D7) cultures at 6% parasitaemia and 2%
SP:SAMPLEPREP_SUMMARY haematocrit were subject to double sorbitol synchronisation 14 hours apart,
SP:SAMPLEPREP_SUMMARY followed by further incubation for 28-42 h to achieve the desired trophozoite
SP:SAMPLEPREP_SUMMARY stage (28 hours post infection). Infected RBCs (2x108) were treated with 10x the
SP:SAMPLEPREP_SUMMARY EC50 of MMV1557817 (320 nM), MIPS2673 (1 µM), 3 (4.53 µM) for 1 h, after which
SP:SAMPLEPREP_SUMMARY metabolites were extracted, analysed and processed as previously described (7).
SP:SAMPLEPREP_SUMMARY Principal-component analysis (PCA) and hierarchical clustering algorithms were
SP:SAMPLEPREP_SUMMARY run also in Metaboanalyst (50). Metabolomics data are presented as relative
SP:SAMPLEPREP_SUMMARY abundance values from 4-7 biological replicates. Differences were determined
SP:SAMPLEPREP_SUMMARY using Welch’s t-test where significant interactions were observed.
SP:SAMPLEPREP_SUMMARY Significance was determined at p values < 0.05. The metabolomics data for 3,
SP:SAMPLEPREP_SUMMARY MIPS-2673 and drug-free controls were reported previously (7, 51).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo
CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um)
CH:SOLVENT_A 100% water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 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 POSITIVE
MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak height
MS_METABOLITE_DATA_START
Samples 78_irbcs_p_1 78_irbcs_p_2 78_irbcs_p_3 78_irbcs_p_4
Factors Sample source:iRBC | treatment:Compound MMV1557817 Sample source:iRBC | treatment:Compound MMV1557817 Sample source:iRBC | treatment:Compound MMV1557817 Sample source:iRBC | treatment:Compound MMV1557817
1H-Indole-3-acetamide 194394.7813 0 1083687 470860.8438
Chorismate 193087.4531 196318.1875 126795.625 140032.4844
Ferulic acid 4-sulfate 0 90005.86719 114163.3438 61908.20703
Kynurenine 0 83549.55469 91393.26563 17230.04102
Inosine 246131.6563 144555.9063 506815.7188 295916
thioacetazone 55491.50781 34135.75781 72306.72656 53137.45703
2-(4-sulfophenyl)butyrate 29358.06055 26151.65625 75989.66406 45923.53906
dIMP 1524350.125 1066493.125 773389.125 883483.75
6-Hydroxyl-1,6-dihydropurine ribonucleoside 280831.0625 262664.0938 306091.0625 217159.3906
Adenosine monophosphate 3903576 4414105.5 7131223 3617077.25
Asn/His 408019.9688 222223 166669.1719 199561.6563
Ala/Pro/His/His 334969.5938 130365.4922 183637.8125 165558.1875
Biotin 40281.21094 30957.60742 51639.93359 26322.70508
Thr/His 209723.75 126600.6094 136390.125 84951.28906
1-O-malyl-beta-D-glucose 0 0 453418.5938 0
Biotin amide 1117739.125 1019587.563 749648.625 445125.4375
Ala/Gly/Pro 214090.9844 116416.2734 124729.9531 97166.85938
Cys/Gly/Pro 2750859.5 2310516.75 3100855 1402339
Linatine 127015.7344 105170.4531 156510.5313 84368.72656
N2-gamma-Glutamylglutamine 229677.3438 131234.5781 174118.4688 118680.0469
Ala/Asp/Ser 312531.375 193150.4063 457519.125 361814.0313
glutathione sulfinate 3911424.5 2873630.25 4547732.5 3716413.5
Neotussilagine 280847.5313 216993.7969 295864.6875 209350.2344
malyl alpha-D-glucosaminide 31834.07813 61244.125 72224.27344 42120.51172
Val/Pro 130151.1172 58057.04688 55998.60547 50113.18359
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 259992.7031 256630.2656 201465.8281 279751.2188
N-(L-Arginino)succinate 812343.75 603666.0625 924361.375 447498.1563
Met/Ala/Gly 2465533.75 2970367.5 1032755.5 1170534.125
Gamma glutamyl ornithine 81422.90625 57530.76172 110604.8984 50772.57813
Capryloylglycine 80452.0625 163158.5156 132539.625 160972.9375
Propionylcarnitine 1580285 4488207 6252494.5 2980768.75
Ile/Thr 574343.6875 411952.1563 478003.1563 243910.0469
Lys/Asn 250482.9375 106929.9609 102139.0078 154682.7656
Asn/Arg 217049.25 95719.13281 70720.28906 88275.26563
Lys/Thr 374679.8125 167087.75 177332.2813 199608.5469
Chlordane 81428.375 86797.63281 40298.76172 65611.42969
Quinaldic acid 7699.260742 0 402924.625 198259.5
Kynurenic acid 0 0 8838.733398 10791.55078
2-Aminonaphthalene 219682.0938 171994.0156 230111.4063 166887.5313
Brassicanal A 92901.73438 59958.20703 115570.4844 81329.38281
Tryptophan 7765239.5 7939471.5 8209070 5824840.5
5-Hydroxy-L-tryptophan 677189 495229.875 990368.0625 503314.4375
N'-Formylkynurenine 42781.20703 22558.25977 150222.6094 47401.20703
(2R,3S)-Piscidic acid 1707245.875 1431672.625 4109440.5 1078391.875
cycloguanil 118971.8047 187341.9375 78489.1875 75557.99219
alanyl-L-alpha-thiophenylglycine 1247007.25 809449.8125 906496.0625 561747.5
5'-Methylthioadenosine 4581022.5 4990036 3542404.25 2370788
Pro/His 334659.375 176449.4063 311481.625 171961.5469
N-Ribosylhistidine 99972.71875 115146.4297 150682.6094 130831.2109
Val/His 923742.5625 540455.6875 881464.4375 467057.625
Ala/Asn/Asp 123583.0938 106919.7188 115511.9844 72823.47656
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 193261.5 163289.625 224956.6406 117042.5156
Ophthalmic acid 61462.07813 301387.8438 139527.9531 149271.3125
Homoglutathione 286791.875 340876.0938 300316.8125 210560.9219
Glu/Ala/Ser 390555.0938 202042 710379.6875 489642.9688
Heterodendrin 3458938.75 3452138.25 7191561 3748498.25
N-(1-Deoxy-1-fructosyl)proline 48702.18359 90542.83594 101530.7578 104590.6016
Ile/Pro 5200652.5 3651538.5 5092306 3910041
N-Acetylneuraminic acid 9-phosphate 255529.2813 373892.375 802932.625 447913.5938
Serotinose 315378.0625 442777.3438 520534.2813 268903.75
Lys/Pro 1380101.75 601255.5 721668.5 530734.9375
Ile/Cys/Gly 822913.3125 965478.5625 554303.1875 721256.25
Glu/Lys 254761.2188 105844.1875 133841.5156 107525.6953
Glu/Arg 128517.9844 75112.75781 88697.22656 58952.82422
Tecostanine 495439.9063 339227.625 223618.8438 117154.1563
Butyrylcarnitine 393779.125 746475.1875 843094.75 596870.1875
Hydroxybutyrylcarnitine 680831.375 827626.6875 657414.6875 470572.2188
tunicamine 0 119937.1719 242976.5781 0
Ile/Val 1923831.25 1448085.5 1274495.125 735358.3125
Lys/Ala/Gly 133075.2188 71005.32813 68492.03125 73009.25
Val/Arg 303480.4688 157852.1563 165548.2656 142606.6875
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1282730.125 1762285.375 2040072.75 1211039.875
phenyl sulfoxide 2705703 2137617.25 762430.25 1937261.625
1-(Methylthio)-5-phenyl-1-penten-3-yne 55015.30078 62136.91797 124203.8516 38677.66016
3-Oxo-carbofuran 0 0 60529.17188 0
3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-hydroxypropanal 0 0 30029.30078 0
N-Acetylvanilalanine 469497.1875 381281.0938 248341.5938 589480.25
His/His 483624.4375 243632.9844 199278.3594 252944.1563
Asp/Gly/His 0 44056.08594 0 0
3-(Dimethylamino)propyl benzoate 73373.75 54469.73438 35041.05859 38284.83203
Cerulenin 3607162.75 2337563.25 351826.125 214619.3125
Ala/Asp/Pro 486805.4375 285452.2813 501839.8125 322813.6875
Asp/Pro/Ser 0 0 21078.86914 0
Slaframine 5114484.5 5338992.5 8067621.5 4584061
His/Leu 506226.0313 285561.125 280986.8125 227979.8281
Ala/Asn/Pro 112908.6875 51307.69922 110427.9141 78938.17188
Thr/Ala/Pro 386543.6563 189489.2656 206435.6406 169278.1719
Glu/Ala/Thr 64839.41406 51421.62109 0 0
Aspartylglycosamine 812322.3125 668597.5625 527652 375540.125
Lys/His 1422179.875 610312.375 478420.8125 733897.1875
N-(3-oxooctanoyl)-L-homoserine 183592.7656 160705.9375 352332.9375 220533.3281
Ala/Ala/Ala/Ser 1005307.75 914697.0625 1056611 763119.625
Asp/Gly/Arg 187113.75 164988.25 377727.9063 183093.1719
Neohesperidose 156623.7031 161128.1094 126185.6797 145618.875
Ile/Ala/Ser 290764.5938 144788.3906 125493.2891 143657.3594
2-Methylbutyroylcarnitine 266409.7188 322900.8438 284278.25 229744.4844
hydroxyisovaleroyl carnitine 2304420.75 2067092.625 2412918 1647253.5
Leu/Leu 359748.6563 329534.5 327562.9375 216894.8594
8-methylthiooctylhydroximoyl-L-cysteine 765895.4375 581758.375 704877.375 532525.4375
Ile/Lys 221425.9688 189885.7656 217934.125 121357.6484
Ile/Arg 232554.875 204196.3438 301181.3125 120374.4688
dibenzothiophene-5-oxide 313109.9063 338827.25 275497.5938 251178.9063
gamma-Fagarine 117607.0781 120813.3359 103044.2578 111040.1484
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 82752.21875 68797.54688 108825.2109 60823.52344
Halosulfuron-methyl 234103.2656 259546.7656 110190.5313 168068.3438
(indolylmethylthiohydroximoyl)-L-cysteine 233565.3125 257460.1719 30875.06641 197371.6719
Phe/Asn 83348.34375 27351.96875 37768.07422 32690.05273
Arg/Pro/Tyr/Arg 732285.6875 275115.5938 531742.875 247052.7969
4-Heptyloxyphenol 72215.28125 71421.03125 89331.09375 79276.5
Glu/Ala/Pro 243478.8906 180891.3438 340409.1875 217147.9844
Lactoylglutathione 38375.34766 102967.2344 128699.1875 17322.12695
Cysteineglutathione disulfide 227451.5781 442982.5938 1225541 484014.75
tridecadienoic acid 709672.0625 391304.9063 144435.7188 148664.0156
Glu/Ala/Val 578943.0625 315084.4375 424574.7813 390830
Ala/Thr/Ala/Ser 57382.83594 58756.27344 93055.60938 52945.24609
Hydroxyhexanoycarnitine 183478.1719 190325.5469 160383.3594 123294.0078
Lys/Val/Gly 247545.3125 180007.6406 185823.6719 153180.5469
Lys/Thr/Ser 140027.9063 139902.2031 298232.9063 217444.5313
3-Amino-6H-dibenzo[b,d]pyran-6-one 305816.9063 313626.75 278490.1875 273747.4063
Nitisinone 512362.3438 477634.6563 536077.9375 614110.875
Gentisin 0 272949.9688 732082.875 478000.5313
aeruginosin A 250647.2656 256993.2188 231627.5781 155348.2969
Murrayanine 184950.9063 169901.6719 162014.2656 99218.05469
cis-Resveratrol 3-sulfate 142885.125 142009.5469 200829.3281 129239.2891
Vulgaxanthin-II 78384.02344 29933.96875 86832.46875 93642.89844
Triadimenol 65625.82031 46670.05469 37259.92578 46911.53125
Lenticin 11334892 11326566 7546886.5 3750343.25
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 29218.1582 34091.31641 69403.28125 0
Chlorambucil 72926.35156 84493.39844 125102.2344 105447.5938
Ala/Gly/Tyr 370079.7813 235889.375 324231.5 197186.2188
4-coumaroyl-3-hydroxyagmatine 30272.14648 29849.53906 80418.3125 9113.267578
Glu/Asp/Val 108676.4844 57083.65625 67868.57031 69489.39063
Ala/Ala/Ala/Pro 229081.7656 114109.7188 186032.3438 112596.0938
Ala/Pro/Ser/Ser 218929.0625 136318.5156 0 106760.3359
Ala/Thr/Ala/Asp 534259.0625 134481.4219 294637.625 200127.125
Asp/Thr/Cys/Cys 17672.2793 0 61535.86328 0
CDP-ribitol 76013.28125 67682.97656 67692.8125 50876.80859
Glu/Met/Thr 112228.5156 82165.67969 50509.83594 51476.40625
Asn/Thr/Cys/Ser 404634.4063 263681.8438 173804.0625 81289.17969
N-Acetyllactosamine 850617.4375 781533.5625 1299906.125 995413.3125
Ala/Met/Cys/Cys 0 0 20416.88867 0
Asn/Lys/Gly/Gly 49941.44141 60243.625 110810.0781 68116.85156
Ile/Gly/Lys 150572 136341.3281 102757.2656 84641.72656
Xestoaminol C 343876.0625 254197.6406 232685.0156 160783.9844
Nigakinone 184852.0469 213815.6094 103216.3906 111209.3984
Chlorosesamone 94228.84375 48110.11719 149267.3906 66442.09375
Prosulfuron 100272.5078 73312.65625 113199.8906 69897.48438
(1,3-diphenylpropoxy)sulfonic acid 1057626.125 885122.375 1527452.875 929490
Salicyluric beta-D-glucuronide 0 273340 2266538 1104827.375
Trp/Asn 541319.125 405762.0625 196514.5 362156.1563
Ile/Tyr 35313.69141 39993.51172 45356.83984 17177.12891
Ngaione (-) 155400.1563 166867.4844 159546 149805.5
Lys/Phe 134791.6406 78206.91406 80337.74219 56883.83594
Glu/Glu/Pro 1038812.188 336384.25 543763.75 379180.2188
Phe/Arg 345887.1875 259519.6094 155831.5781 224803.8125
Arg/Tyr 1471453.5 1086547.5 1085862.375 868141.9375
CDP-glucose 21374.23242 90032.04688 52016.75 0
Ala/Val/Gly/Pro 333963.9688 143033.75 113220.7578 138131.5469
Ala/Val/Asp/Ser 183191.7344 78165.22656 90270.03125 76030.57813
Ala/Leu/Ala/Ala 765637.4375 456522.3125 402676.25 490308.6875
Ala/Lys/Ala/Ala 2285638 1141017.75 1182996.375 1012481.063
3,3',7-Trihydroxy-4'-methoxyflavone 135165 116357.2734 35519.51172 76145.5625
BPH-674 81008.30469 82300.77344 133520.2969 69553.9375
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 222603.2813 97295.47656 113719.7656 75003.21875
Trp/Cys/Gly 206765.0156 179180.875 259795.9219 114721.0078
Met/Phe/Gly 38197.01172 46464.17188 65946.25781 0
Dihydrozeatin-O-glucoside 539194.5 364051.3438 537734.8125 253578.1563
Ala/Cys/Cys/Cys/Asn 84965.89844 53357.01172 72732.32031 58979.58203
Prosopinine 286703.25 360194.4688 292321.625 239753.5
Longifolonine 840479 620583.125 161567.5469 742752.25
phe-FMDP 160625.5313 203028.5 91503.23438 84958.74219
Phe/Gly/His 384214.6875 342293.0313 147436.4375 192042.1094
4-Methoxyglucobrassicin 276205.0625 258853.5313 137568.5313 174573.3125
Cys/Gly/Ser/Tyr 86270.25 65288.64844 39855.82031 59836.21094
Ala/Asn/Pro/Pro 336091.5938 300784.7188 287931.7813 189013.1563
Ala/Cys/Cys/Asn/Thr 64246.98047 53103.61328 75393.82031 50958.90625
Cys/Cys/Asn/Ser/Thr 36496.16406 41439.96484 93668.07813 67953.07031
Ile/Lys/Pro 3048892 2564924.75 4308211.5 2377815.5
Ala/Leu/Gly/Arg 166822.6719 150498.25 163358.9844 71943.58594
versicolorin A 8207285 7448502 8497900 8604528
Compound VII 33478.99219 18076.35352 64559.96875 44384.25391
Thiazinamium 125568.5156 88830.04688 161824.8438 70810.94531
quinocarcin 61389.62891 33833.23438 56385.50781 26948.58984
Zearalenone 4-sulfate 0 22404.41211 114658.6797 0
Thr/Trp/Cys 127348.2188 86872.69531 107271.5938 87574.82031
Ile/Cys/Phe 142026.1875 130152.0859 120591.0469 78393.92969
Phe/Cys/Arg 302081.375 241284.8906 171118.4531 142299.7344
Ala/Lys/Asp/Pro 200192.4688 342824.875 371363.7813 204689.4688
Ala/Glu/Asn/Ile 120864.8438 89466.66406 109380.6563 73252.63281
1,4-beta-D-Glucan 5639134.5 6775241 4857571.5 7842698.5
(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid 213563.8594 1339486 522123.3125 1037352.438
Palmitoylethanolamide 1244550.25 945221.8125 406315.4375 583435.5
Rugosinone 208390.6719 163539.6875 190899.8438 207177.4531
6-Hydroxy-R-acenocoumarol 89017.39063 59426.77344 68674.89063 111806.8828
Gravacridonolchlorine 118256.9141 150811.3438 130806.8984 89842.69531
Pencycuron 354080.125 428317.6875 451362.5313 323943.75
Aloesin 157528.8125 199592.7188 364118.0625 243930.0625
Ala/Asp/Cys/Tyr 56926.94141 48086.08984 56956.51172 46790.38281
Asp/Cys/Ser/Tyr 29985.88281 24640.56641 67372.45313 58858.07031
Asn/Phe/Asn/Gly 594033.3125 473695.125 700451.875 337368.875
Lys/Trp/Gly 151428.5 111012.7813 73581.45313 74711.89063
Ala/Glu/Glu/His 576926.375 404262.9063 614622.875 430001.3125
Cys/Asp/Asp/Pro/Ser 11883826 12989111 9579117 16600925
Cys/Cys/Asp/Asn/Pro 161274.0938 122999.7656 215471.8281 80248.5
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 89771.78906 188880.9844 180088.3906 240008.4063
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 2237514.5 2403654.75 2264408.25 2330747.75
Cys/Cys/Asn/Gln/Thr 119352.7031 86121.21094 81845.39844 52255.60156
Ala/Lys/Lys/Asp 1000312.063 486049.9063 574734.3125 631072.3125
Asn/Lys/Met/Thr 318531.25 130955.4219 312790.125 66317.8125
Ala/Lys/Thr/Arg 103426.6875 155005.625 28874.55273 107157.5469
CTAB 303139.1563 102472.9531 46205.14063 108124.5938
Avicularin 121340.5313 93878.61719 225399.0313 102404.0547
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 262712.9375 262326.625 537198.75 243987.9531
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 128059.5 123817.5859 41966.63281 73339.44531
1,6-Digalloyl-beta-D-glucopyranose 0 330969.3438 353795.625 221627.4063
Galipine 0 0 0 0
Canadine 0 0 0 0
8-(3,3-Dimethylallyl)spatheliachromene 246657.6406 161682.3438 98592.53906 120695.6875
Kievitone hydrate 9956301 3511938.75 9643792 5628782.5
tetrahydrocolumbamine 251519.5469 311809.4063 186205.4063 128348.9297
Thr/Trp/Pro 166632.8281 137975.3594 64170.32813 82657.20313
Trp/Cys/Arg 31398.2207 0 86052.57813 33358.58203
Ala/Leu/Gly/Tyr 109248.6875 124796.4766 146175.0625 89890.36719
Ala/Asp/Asp/Asn/Pro 149822.125 120110.5 203689.7188 222787.4688
Arg/Phe/Cys/Gly 100499.7344 117843.7734 126733.2656 63768.17578
Oxidized glutathione 15602573 13944772 93578056 20148172
Asn/Leu/Pro/Pro 229129.7344 267310.75 449523.0625 164844.3281
Asn/Leu/Lys/Asp 87374.125 74090.57031 88377.60156 67563.22656
1-dimethylarsinoyl-octadecane 404400.6875 538858.125 752647.6875 407814.1875
MK-129 0 186897.9063 195550.1719 81945.84375
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 103964.8359 123055.4141 130833.2969 77649.875
nicotinamide guanine dinucleotide 23371.76367 78535.27344 162041.25 30768.91797
Ala/Phe/Thr/Pro 29973.77734 9080.780273 85457.30469 52052.83203
Glu/Glu/Lys/Pro 105003.4063 64225.95703 98576.58594 72855.3125
Cys/Lys/Thr/Thr/Thr 366494.5938 202956.875 0 210345.5781
Ala/Ile/Arg/Ile 1024601.688 980534.375 1194397 1142073.25
Resistomycin 36218.32031 30297.47852 64564.74609 41592.33594
Aklanonic acid methyl ester 104999.8516 119496.4375 231040.3906 149485.25
{[3,4,5-trihydroxy-6-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl)oxan-2-yl]methoxy}sulfonic acid 324457.6875 576112.125 110993.0313 301415.8125
Quercetagetin 3'-methylether 7-glucoside 187214.9844 223595.1406 85619.3125 247098.4531
6-{4-[-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 116446.7734 364243.6563 195969.4688 103192.2813
His/Asn/Arg/Ser/Ser 169357.9219 184915.5313 79630.53125 100797.1797
Ala/Ile/Pro/Pro/Ser 621569.5625 610324.4375 734888.25 316604.4688
erucamide 3635929.5 987946.5625 1475895.25 1609908.75
meleagrin 0 49542.09375 73707.44531 0
Ala/Met/Trp/Asp 63483.48438 53794.45703 75326.50781 83354.21094
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 280477.5938 228742.4688 89076.80469 127646.8203
Lys/Met/Thr/Thr/Thr 237181.7188 88775.23438 270990.7188 99257.09375
Palmitoylcarnitine 2591600.5 3728658.5 3640113.75 3908587.5
LysoPE(18:1) 2242637.5 1250100.25 1205596.125 1359749.25
LysoPE(18:0) 650200.125 659785.375 788152.625 558335.25
bathophenanthroline sulfonate 93252.11719 99026.14844 97715.75781 120048.5859
Asp/Phe/Pro/His 187973.3594 140600.7031 219409.5313 110652.4063
3,4,5-trihydroxy-6-({4-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxane-2-carboxylic acid 112293.2969 20862.39063 86562.57031 72454.11719
Heptadecanoyl carnitine 937272.4375 1035383.75 920311.3125 837335.1875
LysoPC(16:1) 190024.3906 147670.5781 516315.3125 338486.875
1-Stearoylglycerophosphoserine 520842.6563 351097.6563 584870.5625 443518.2813
LysoPC(O-16:1) 739223.5625 538955.125 1409292.5 947976.1875
LysoPC(16:0) 5176668.5 5600664 7105851.5 6272930.5
PC(O-16:0) 499657.9375 459212.2813 1285232.5 750660.0625
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 79977.21875 88603.46875 0 26139.37109
LysoPE(20:4) 1420914.875 818367.0625 1995611.375 1362386.875
Linoleyl carnitine 545445.625 1479569 1976442.875 1127463
Oleoylcarnitine 2642463 3844001 2657233 2624906.5
Stearoylcarnitine 5548778 4618904 1912163.375 2927189.75
PE(P-20:0) 203380.8906 188402.8125 405586.625 254988.4375
LysoPE(20:0) 1054716.375 1223342.375 1279322.375 827808.5
Apetalolide 0 0 562673.4375 222463.8594
Brusatol 128078.7266 133045.8438 0 0
Cys/Lys/Thr/Thr 390090.7188 114306.8984 181519.2344 61097.50391
Lacto-N-tetraose 105692.7813 86191.11719 109184.5 88476.92969
LysoPC(18:3) 374426.9375 343621.4063 499090.1875 343515.7188
LysoPC(18:2) 1540428.75 1270828.875 1785957.25 1447531.625
LysoPC(18:1) 1981045.5 1247506 1773654.5 1493774.875
LysoPC(O-18:1) 281178 256907.4531 572297.625 356494.2188
LysoPC(18:0) 11130862 13916974 18502338 10002655
LysoPC(O-18:0) 324648.4688 252227.5313 515746.2813 478630.4063
3-Deoxyvitamin D3 111206.6797 103686.0625 57438.375 127646.4922
LysoPE(22:6) 606725.5625 355715.9375 368184.6563 229540.9219
LysoPE(22:5) 298208.3438 162076.2188 620215.1875 189013.1406
LysoPE(22:4) 164752.7188 186279.8906 639550.0625 263564.3438
Gallagic acid 93061.85938 122462.7188 283690.4375 235736.5781
coelenterazine v 133358.5625 67018.78125 94259.42969 71454.46875
trametinib 2681407 2546337.25 4456895 3242461.75
LysoPC(20:3) 109261.3516 94419.66406 525462.0625 339872.6875
LysoPC(20:0) 280431.7813 266186.25 463254.8125 469774.0313
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 544408 551313.625 554571.75 553599.625
3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid 1027111.938 745801.25 471148.4688 517433.4375
Labriformin 387998.875 630126.5 317416.9063 445102.2188
Phe/Arg/Arg/Arg/Thr 114935.9922 103130.8672 25229.06836 84820.40625
Asp/His/His/Met/Trp 72064.86719 83574.91406 121954.8672 72774.85938
Glu/Glu/Glu/Lys/Trp 258112.9375 178181.375 270508.4063 171240.7188
Ile/Arg/Arg/Arg/Tyr 124545.6484 126868.6797 37594.16406 183694.0313
Anthemis glycoside B 322317.375 546795.1875 1020031.813 322818.7188
N-Palmitoylsphingosine 1467812.375 1018189.188 103507.8594 1099669.75
Cancentrine 377915 277991.0313 477017.25 258534.5
Montecristin 248946.2188 158192.1719 68682.89844 172113.0938
PC(29:1) 1371873.625 1026967.188 341023.4375 781338.125
PC(29:0) 1853692.25 1368677.75 398013.4375 1312137
SM(d32:1) 3825462.75 3141020.5 1921377.375 1650192.75
Cys/Gly/Trp/Trp/Trp 8788195 8195366.5 8679733 8341735.5
SM(d33:1) 2890700.75 1732988 1352821.875 1411434.875
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 433465.375 322188.5313 144373.7656 312596.0938
PE(34:3) 1193930.25 1015007.688 334097.3438 789045.375
DG(36:2) 1716498 597854.625 248115.7656 1169464.5
SM(d34:2) 2765341.75 2083392.5 1707813.625 1736503.75
SM(d34:1) 31758558 23915966 14382152 20494496
2-Aminoacrylic acid 259500.875 187106.9844 689149.5625 528101
Guanidoacetic acid 0 307994.0938 251884.5313 20248.64844
Alanine 9828645 9212967 6104664.5 3773286.5
Serine 13701174 9481700 12298252 10483229
Cer(d40:2) 662727.1875 448429.125 216884.7344 278979.6875
PS(34:0) 929071.875 692202.3125 198809.2031 796091.1875
PC(32:1) 5355669 4853378.5 3873390.75 2859415.5
N-(docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 147877.5 83620.47656 61435.62891 83977.44531
Cer(d40:1) 165807.4844 111073.4688 0 118474.4688
PE(35:0) 3475431 2687433.25 935994.5 1712465.75
SM(d35:1) 1165582.125 686219.4375 284804.1563 525570.3125
PE(P-36:4) 3266045.25 3145338.75 1813515.5 2908513.75
PE(36:4) 4821144 5140834 5217627.5 6407595.5
PI(32:1) 319621.5625 248236.1094 153888.9531 194437.4375
PE(P-36:2) 1016351.063 571608.8125 660714.5 919163.4375
SM(d36:1) 4224958.5 4947048.5 3797394.5 3660105.75
PC(34:2) 3885341.25 4102648 2352152.25 1778207
Cer(d42:2) 2752186 2422782.5 252127.0156 4579618.5
PE(37:1) 72698624 70124832 92273080 74614568
SM(d37:1) 173774 137859.4688 28654.00977 107603.7031
PE(P-38:6) 2074844 1868890.25 759887.125 1235713.375
PC(35:6) 3327032.5 3199326.25 2184282.25 2770947.25
PE(P-38:5) 4064756.5 4418610.5 2627952.75 5170892.5
PE(P-38:3) 1123866.375 1148811.125 682162.4375 1710920.75
PE(38:1) 2220380.25 1809522.625 1351675.375 1985594.625
SM(d38:2) 730060.125 780349.6875 1033947.438 933537.375
SM(d38:1) 825125.4375 616548.625 96869.67969 549154.0625
PC(36:4) 19921430 26038728 29129924 24161234
PC(36:3) 2580077.75 3395946.25 4675498 6578665.5
PC(36:2) 24668008 23819178 31645740 29354330
SM(d39:2) 97186.125 69756.64063 11588.02734 76656.79688
N-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 819005.3125 772735 987606.1875 498414.125
SM(d39:1) 157275.8281 149886.75 13201.11133 100299.7578
PE(P-40:5) 2153955.5 2298989.75 1139546.25 3222701.5
SM(d40:3) 118298.3672 93164.89844 28228.0332 54623.70313
SM(d40:2) 2394179 2290969 1432737.75 1886710.75
SM(d40:1) 2871579.25 2936805.75 309313.9375 3086023.75
PC(38:6) 8204041.5 8358850.5 5689803 6007654
PC(38:5) 8613110 8003235 9431831 8458980
PC(P-38:4) 1106210 1422352.125 1377219 1241011.5
PC(38:4) 14218543 12301458 14453680 14716075
Lactosylceramide (d18:1/16:0) 337304.3438 399391.9688 125798.2734 368814.875
SM(d41:2) 635451.625 881061.1875 354730.625 674029.8125
DG(44:4) 67551.625 53638.91797 71686.01563 62723.34766
PE(42:2) 440024.875 173096.1563 487067.0938 263554.2188
SM(d42:3) 2467209 2145251.75 1859338.5 2403616.5
SM(d42:1) 6487374 5989032.5 352112.2188 6157605.5
PS(42:10) 494916.9688 496125.25 307508.0625 368413.9375
PC(40:7) 547699 703955.6875 631775.875 580675.25
PC(40:6) 3722531.5 2977122.25 2103208.75 2526973.75
PC(40:5) 2035882.625 1447579 1732341.625 2378503.5
PE(43:4) 530586 545807 529309.375 708106.75
SM(d43:2) 219681.2344 188069.3125 24196.47461 152032.75
SM(d43:1) 191176.9375 142723.2813 0 116061.2344
Phosphocreatine 252430.125 400876.2188 515087.9375 295327.0313
Dimethylethanolamine 28130.75195 10503.67969 70657.46094 75094.55469
Diethanolamine 548139.0625 641394 557792.625 570259.1875
3-Butynoate 35106.48828 71837.01563 37623.50781 45032.99609
Creatinine 500744.1563 3247543.25 3989353.25 420770.25
Creatine 448950944 551795904 418951232 313436128
gamma-Aminobutyric acid 382197.9688 517319.5625 495556.7813 426518.7188
Threonine 7124562.5 9549009 10840588 6481098
(S)C(S)S-S-Methylcysteine sulfoxide 0 88277.23438 103741.9766 0
3-Amino-2-piperidone 68441.21094 32755.26563 65911.70313 45453.68359
Glutamine 324099456 259244096 377556192 288628704
Prenol 9000533 6671029.5 7956648 6439789
Arsenobetaine 129352.4844 115546.0391 46334.54297 48966.00781
4-Guanidinobutanoic acid 246219.5469 148436.6719 257555.3281 206045.75
Valine 50524416 66038864 77551224 35916172
Methionine 26620496 28167956 37532016 23538910
1-deoxyxylonojirimycin 59598.19141 59208.47656 65366.46875 46720.88672
4-amino-4-deoxy-L-arabinose 57642.125 103041.25 63990.08203 41991.40234
Ornithine 6915285.5 6110640 9092812 7770671.5
Ribitol 283529.8125 218155.8906 29271.74023 137878.8125
Hypoxanthine 288101312 144702784 257995168 173637136
5-caC 0 99070.72656 237105.0469 0
Adenine 532075.6875 1339110.125 808353.6875 437329.5313
2,4-pentadienoic acid 43299.86719 89948.00781 152324.3281 76028.77344
4-Oxoproline 8854763 5205308.5 12315879 8591637
Proline 92305064 59855000 67549368 60319708
Thiomorpholine 3-carboxylate 0 0 0 0
5-Aminolevulinic acid 49752064 41532032 55203448 41582124
Glutamic acid 136160384 81301856 93315840 140550544
P-DPD 19411.09375 12761.77539 32253.12305 22125.69336
Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate 350288.4063 353334.0938 699265.75 296377.4375
Ectoine 448753.625 224755.6406 175639.9844 350952.8125
Erythro-imidazole-glycerol-phosphate 78849.11719 113096.5859 96237.9375 71295.52344
2-Oxoarginine 401320.875 161072.5938 135870.9375 307609.3125
Pipecolic acid 49216.30859 27778.98828 33230.07422 33526.90625
Allysine 68421.39844 94754.72656 71300.96094 58715.80469
N-Formyl-L-methionine 571460.375 360272.1563 746332.375 416501.75
Aminoadipic acid 711243.6875 420548.625 1315911.625 453907.5313
gamma-thiomethyl glutamate 68810.82813 93985.0625 65019 114691.3828
Inositol cyclic phosphate 401256.0313 452010.5313 387610.8125 877258.25
(R) 2,3-Dihydroxy-3-methylvalerate 0 24589.20313 54359.78516 0
Citrulline 10172396 19165538 19445562 16297582
Leucine 44175836 39115724 55867204 33512876
Fagomine 277664.6563 213458.25 126097.7188 68789.625
1-Deoxynojirimycin 75828.25 95074.11719 92926.32813 83721.74219
2-Amino-2-deoxy-D-gluconate 31891.39844 73029.1875 135875.0156 48154.14844
N-Sulfo-D-glucosamine 134664.9375 151696.8281 30017.20703 78027.24219
Lysine 3298861.75 2219154.75 4611636 2839674.25
2-amino-2-deoxy-D-gluconate 6-phosphate 63557.41016 57771.64844 77734.66406 72995.46094
triethylene glycol 0 273806.4063 302642.6875 698946.875
3-deoxy-D-galactose 76934.13281 204692.8125 262416.4375 60948.32031
Mannitol 10923674 20867548 29902892 23101548
Phosphophosphinate 73662.20313 132714.4688 95360.46094 56997.65234
2-amino-2-deoxyglucitol-6-phosphate 836522.5625 450839.25 153895.3906 151850.2969
3,5-dibromocatechol 239350.375 260345.4688 408813.7813 274082.5625
Niacinamide 2881127.75 4075331 3759504 2101343.5
Aminohydroquinone 161130.7656 180942.1875 180449.9688 107408.375
4-Imidazolone-5-propionic acid 29066.01758 73874.15625 79920.72656 0
Maleic acid homopolymer 130712.9609 249916.0469 159881.3594 76472.23438
Histidine 1475185.625 1137524.125 1200249.125 1068542.75
6-diazo-5-oxonorleucine 104105.5938 209202.5313 199818.8438 156153.6719
1-Methylhistidine 0 744699.9375 755990.875 90022.07813
N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 67156.35938 41739.8125 66811.97656 71535.45313
Ala/Asn 192892.6563 124462.1641 123322.5078 101951.5859
4-(Trimethylammonio)but-2-enoate 19867228 19713006 2709554.5 1519105
5-Acetamidovalerate 4919545 4407701 1796133.25 1173107.25
Val/Gly 94448.02344 67426.48438 99422.10156 50612.92969
Diaminopimelic acid 1725763 2368198 1249005.875 906340.8125
Thr/Ser 244853.8125 121737.5156 130032.5859 121528.4609
Homocitrulline 113450.9766 250629.9531 212506.5156 150180.8281
2-Aminoheptanoate 9140463 8441226 8651178 5935844
Carnitine 3999685 19212298 34036672 23515042
MOPS 79827.33594 63068.44922 87924.82813 34190.125
N(6)-Methyllysine 41598.88672 54923.62891 61250.98828 23661.18164
3-Hydroxyanthranilic acid 0 27198.29297 40875.04688 11955.15527
Pyridoxine 2887293.25 3110805.75 8306167.5 5136065.5
Gly/His 146977.2969 209974.4375 94561.6875 72390.07031
Asn/Asp 354952.75 215813.375 214379.9688 211389.3906
N-acetyl-L-2-aminoadipate(2-) 3959464.5 4351048.5 4178411.5 2598478.25
Ala/Pro 6350442.5 4147976.25 3522940.25 3086003.25
Pro/Ser 268108.3125 115512.2266 106815.375 118746.6875
Asn/Asn 151992.7031 48519.96484 52602.39844 47040.36719
Diethyl tartrate 76512.8125 61333.16406 36750.75 0
N-Acetyl-D-fucosamine 2318874.5 1129693.75 1428097.375 1039566.625
N-Acetyl-D-glucosamine 1557817.375 1793539.875 1590762 897175.625
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 633876 283876.8438 212581.3906 458697.0938
Gly/Leu 229674.2969 117393.1172 140602.5313 77374.32813
N-Acetyl-b-glucosaminylamine 200702.2656 75206.07813 84883.95313 102001.5391
Lys/Gly 724125.6875 304655.9375 437634.25 374199.2813
Gly/Arg 201190.2344 142836.6094 195386.0156 123260.4297
DL-2-Aminooctanoic acid 10688068 11272567 17337780 12269655
alpha-D-desosamine 929769.25 1026281.938 1727134.875 910958.75
Ne,Ne dimethyllysine 45185.84375 85151.89063 115469.5391 57506.95313
erythro-D-galacto-octitol 254182.8281 224850.1875 186920.4531 194900.9688
Octylamine 366670.0625 215259.4063 141016.4063 156692.0625
Indole 125043.2969 105002.5781 138395.2813 105242.0547
2-Hydroxyacetaminophen sulfate 220844.2969 228623.5781 422420.9375 269388.875
diuron 303176.0313 296269.2188 212097.7813 391307.625
Phenylalanine 15042305 13633694 18302278 12521222
Tyrosine 28248720 26218470 51507696 23247908
Dopa 388990.0625 289837.0625 239098.7188 251714.7344
penem CGP31608 189779.8594 161072.5469 90212.375 83232.15625
2-thiouridine 1496543.75 1223522.5 774582.4375 752798.875
Temurin 210425.0469 130413.5234 355617.0313 104071.1406
Deoxycytidine 97408.85938 19128.3418 23759.30859 41362.47656
Dihydrobiopterin 10507798 8836588 11171332 7817667.5
Epinephrine 38353.44531 18296.20508 65108.37891 29944.97852
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 22643.40039 27197.96875 94907.23438 13566.02832
Asp/Pro 4130613.75 2193215 3628805.75 2427609.75
Ala/His 729065.75 365810 455027.875 334962.8125
Ser/His 292209.75 166646.0938 231226.1875 163360.1875
Triacetin 104669.7891 69812.14844 69613.94531 58261.10547
Histidine trimethylbetaine 22516462 21395606 17624476 10672591
Methyl 2-diazoacetamidohexonate 1927762.375 1678354.125 494089.9375 637728.125
Asn/Pro 4134037.25 1603494.75 2002414.75 1570286.625
Asparaginyl-Hydroxyproline 69784.78125 62324.78906 95314.46875 61043.4375
Amidosulfuron 90117.60938 75195.33594 145776.75 103393.5938
Otonecine 381442.9375 434936.5625 647210.625 493406.3438
Thr/Pro 1861740.25 1256679.75 1436101.125 966718.5625
Val/Asp 804700.125 295067.6563 399692.2188 337613.9688
Gamma-Glutamyl-Se-methylselenocysteine 921573.9375 525344.9375 274520.3125 988406.8125
Deoxyguanidinoproclavaminic acid 118760.9688 68789.07813 208160.3594 144938.4375
Ala/Ala/Ala 353469.0313 95914.88281 131105.125 145935.2813
Ala/Ala/Ser 702377.5625 378980.9688 372949.875 307972.8125
Ala/Ser/Ser 20232.62695 62350.40234 74956.49219 42471.39063
8-Amino-7-oxononanoate 4934089.5 5477889.5 8097049.5 5591184
Acetylcarnitine 53005.75 48068.29688 87184.84375 39766.55469
Pantothenic acid 473683.9688 445239.8125 437651.1875 397810.875
Muramic acid 3198933.5 2193658 2956460.25 1929154.875
Neuraminic acid 133733.2813 112809.6016 134677.1719 93317.75781
Ile/Ala 4129367.5 3285565 2241968 1478748
Ile/Ser 1023036.25 975266.875 654058.25 554377.625
N2-(D-1-Carboxyethyl)-L-arginine 265382.9688 153537.0313 422211.1875 249092.625
5-isobutylthioribose 182709.0625 216942.7656 202828.8281 145172.0938
Ala/Lys 209674.6406 207642.0938 170930.6875 139426.4063
Lys/Ser 1137214.125 693049.3125 822020.875 683557.125
Ala/Arg 129480 125601.375 130507.1953 95347.42188
Ser/Arg 255320.5 202215.0313 257528.5781 183132.875
N6,N6,N6-Trimethyl-L-lysine 2678707.25 2735683.5 2571180.5 1625894.125
Isoquinoline 21610.36719 37041.34766 22204.69336 9023.772461
2-Hydroxy-6-ketononatrienedioate 131795.2344 135810.5313 117105.2109 104506.1328
Selenium Sulfide 86302.625 87150.96875 93274.70313 90666.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
1H-Indole-3-acetamide 7.824492624 174.0793005 C02693 HMDB0029739 0 ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Chorismate 7.955508907 243.0743046 C00251 HMDB0012199_HMDB12199 0 WTFXTQVDAKGDEY-HTQZYQBOSA-N
Ferulic acid 4-sulfate 14.51163005 295.9967251 0 HMDB0127955_HMDB0029200 0 PZPATWACAAOHTJ-UHFFFAOYSA-N
Kynurenine 10.90574619 208.0846871 C00328 HMDB00684_HMDB0000684 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N
Inosine 10.87860603 268.0808237 C00294 HMDB0000195_HMDB00195 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N
thioacetazone 23.8991562 236.0734577 0 0 0 SRVJKTDHMYAMHA-WUXMJOGZSA-N
2-(4-sulfophenyl)butyrate 13.78001758 244.0406505 0 0 0 UBOLIQIJRBLRGQ-UHFFFAOYSA-N
dIMP 14.37025314 332.0524851 C06196 HMDB06555_HMDB0006555 0 PHNGFPPXDJJADG-RRKCRQDMSA-N
6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.46696075 270.0965017 C04583 0 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N
Adenosine monophosphate 13.46291326 347.0628718 D06299_C00020 HMDB0000045_HMDB00045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N
Asn/His 12.96199721 269.1123732 0 HMDB0028733 0 FFMIYIMKQIMDPK-UHFFFAOYSA-N
Ala/Pro/His/His 13.3702578 230.1094748 0 0 0 BRNZGNHPQSOPIV-DDWPSWQVSA-N
Biotin 8.612773403 244.0880055 C00120 HMDB0000030_HMDB00030 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Thr/His 11.25833274 256.1171567 0 HMDB0029063 0 WXVIGTAUZBUDPZ-UHFFFAOYSA-N
1-O-malyl-beta-D-glucose 14.71244403 313.1011312 0 0 0 JNPIKEGPAFWHLI-RFSIWRIWSA-M
Biotin amide 10.58241664 243.1040658 C01893 HMDB01458_HMDB0001458 0 XFLVBMBRLSCJAI-ZXFLCMHBSA-N
Ala/Gly/Pro 12.42549411 243.1218677 0 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N
Cys/Gly/Pro 10.54258899 275.0939197 0 0 0 SKSJPIBFNFPTJB-BQBZGAKWSA-N
Linatine 11.00862802 259.1168274 C05939 HMDB0038516 0 KWWHDNLMGLRNRN-UHFFFAOYSA-N
N2-gamma-Glutamylglutamine 14.25152064 275.1117134 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
Ala/Asp/Ser 15.37216292 291.1066568 0 0 0 BUDNAJYVCUHLSV-ZLUOBGJFSA-N
glutathione sulfinate 16.65440367 339.0736544 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
Neotussilagine 10.46596493 199.1211578 C10411 HMDB0031820 0 LADVYSUMGRTFSZ-UHFFFAOYSA-N
malyl alpha-D-glucosaminide 15.20537419 295.0908516 0 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N
Val/Pro 5.710655228 214.131722 0 HMDB0029135 0 GIAZPLMMQOERPN-UHFFFAOYSA-N
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 17.56392929 496.9992958 C11039 0 0 DLHNIFPAUZVLLA-XLPZGREQSA-N
N-(L-Arginino)succinate 16.51340777 290.1226883 C03406 HMDB00052 0 WSQWJAOQSDPYTD-BQBZGAKWSA-N
Met/Ala/Gly 12.63559492 277.1095938 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N
Gamma glutamyl ornithine 13.20335157 261.1330669 0 HMDB02248_HMDB0002248 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N
Capryloylglycine 10.59533676 201.1364462 0 HMDB00832_HMDB0000832 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N
Propionylcarnitine 9.828275164 217.1313857 C03017 HMDB0000824_HMDB0062514_HMDB00824 LMFA07070105_LMFA07070005_LMFA07070099 UFAHZIUFPNSHSL-UHFFFAOYSA-N
Ile/Thr 7.853337479 232.1421844 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N
Lys/Asn 16.46386151 260.1487162 0 HMDB0028946 0 JPNRPAJITHRXRH-UHFFFAOYSA-N
Asn/Arg 16.41370943 288.1549428 0 HMDB0028725 0 NPDLYUOYAGBHFB-UHFFFAOYSA-N
Lys/Thr 15.82586175 247.1533948 0 HMDB0028961 0 ZOKVLMBYDSIDKG-UHFFFAOYSA-N
Chlordane 27.46000001 405.7969336 C14176 0 0 BIWJNBZANLAXMG-YQELWRJZSA-N
Quinaldic acid 7.796246652 173.0476198 C06325 HMDB0000842_HMDB00842 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N
Kynurenic acid 8.205644246 206.0693675 C01717 HMDB00715_HMDB0000715 0 HCZHHEIFKROPDY-UHFFFAOYSA-N
2-Aminonaphthalene 11.59754945 143.0734657 C02227 HMDB0041802 0 JBIJLHTVPXGSAM-UHFFFAOYSA-N
Brassicanal A 22.84108993 208.0675013 C11048 HMDB0038591 0 ITVZJCAUYSGPDZ-UHFFFAOYSA-N
Tryptophan 11.61407393 204.089958 C00525_C00806_C00078 HMDB13609_HMDB00929_HMDB0013609_HMDB0030396_HMDB0000929 0 QIVBCDIJIAJPQS-SECBINFHSA-N
5-Hydroxy-L-tryptophan 10.82068408 220.0848032 C00643_C01017 HMDB0000472_HMDB00472 0 LDCYZAJDBXYCGN-VIFPVBQESA-N
N'-Formylkynurenine 12.06287776 236.0796984 C02406_C02700_C15605 HMDB0060485_HMDB0001200_HMDB01200 0 BYHJHXPTQMMKCA-UHFFFAOYSA-N
(2R,3S)-Piscidic acid 12.70538839 273.0847759 0 HMDB0030809 0 TUODPMGCCJSJRH-UHFFFAOYSA-N
cycloguanil 11.21664924 251.0944676 0 HMDB0060974 0 QMNFFXRFOJIOKZ-UHFFFAOYSA-N
alanyl-L-alpha-thiophenylglycine 11.09804002 271.0990256 0 0 0 LKRSOYOILMFPEV-UHFFFAOYSA-N
5'-Methylthioadenosine 7.833537112 297.0894772 C00170 HMDB01173_HMDB0001173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N
Pro/His 12.0064337 252.1222025 0 HMDB0029019 0 BEPSGCXDIVACBU-UHFFFAOYSA-N
N-Ribosylhistidine 15.27023811 287.1112779 0 HMDB0002089_HMDB02089 0 TTYCFBAOLXCFAB-VAPHQMJDSA-N
Val/His 9.243653341 254.1380248 0 HMDB0029129 0 BNQVUHQWZGTIBX-UHFFFAOYSA-N
Ala/Asn/Asp 15.16218866 318.1174488 0 0 0 GFBLJMHGHAXGNY-ZLUOBGJFSA-N
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 13.82289271 431.0491676 0 0 0 ODFOOQGQRDVSPW-PEBGCTIMSA-L
Ophthalmic acid 13.11896715 289.127444 0 HMDB0005765_HMDB05765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N
Homoglutathione 12.63944056 321.0994894 C04544 HMDB0029395 0 HKBNQXMLSMKLJV-UHFFFAOYSA-N
Glu/Ala/Ser 14.50973818 305.122326 0 0 0 MXOODARRORARSU-ACZMJKKPSA-N
Heterodendrin 12.72973264 261.1211732 C08332 0 0 CQWWASNOGSDPRL-MPVQUNCYSA-N
N-(1-Deoxy-1-fructosyl)proline 17.48333856 294.1429035 0 HMDB0038493 0 GSFRYAKUDPPHHG-MKSMHYHASA-N
Ile/Pro 10.21655475 228.1474318 0 HMDB11174_HMDB0011174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N
N-Acetylneuraminic acid 9-phosphate 14.89834687 406.098461 C06241 HMDB06268_HMDB0004381 0 SQMNIXJSBCSNCI-LUWBGTNYSA-N
Serotinose 14.39857504 334.0873362 C08245_C11535_C01625 HMDB0029897 0 QYNRIDLOTGRNML-UHFFFAOYSA-N
Lys/Pro 15.22917185 243.1583653 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N
Ile/Cys/Gly 10.96336181 291.1251673 0 0 0 PFTFEWHJSAXGED-ZKWXMUAHSA-N
Glu/Lys 16.6871123 275.1485533 C04700 HMDB04207_HMDB0004207 0 BBBXWRGITSUJPB-YUMQZZPRSA-N
Glu/Arg 16.44854309 303.1539326 0 HMDB0028813 0 MPZWMIIOPAPAKE-BQBZGAKWSA-N
Tecostanine 19.92718552 205.1446967 C09989 0 0 CRVXJVHSLVEDRI-UHFFFAOYSA-N
Butyrylcarnitine 8.903245375 231.1470815 C02862 HMDB02013_HMDB0002013 LMFA07070003_LMFA07070054 QWYFHHGCZUCMBN-SECBINFHSA-N
Hydroxybutyrylcarnitine 11.42315506 247.1419853 0 HMDB0062735_HMDB0013127_HMDB13127 LMFA07070037_LMFA07070071 UEFRDQSMQXDWTO-GKAPJAKFSA-N
tunicamine 14.35471315 311.1215808 0 0 0 VEIVJIBQYGHAIH-AXBJHQMOSA-O
Ile/Val 4.821680341 230.1628646 0 HMDB0028920 0 BCXBIONYYJCSDF-UHFFFAOYSA-N
Lys/Ala/Gly 16.2620243 274.164339 0 0 0 XFIHDSBIPWEYJJ-YUMQZZPRSA-N
Val/Arg 13.63113819 273.1801579 0 HMDB0029121 0 IBIDRSSEHFLGSD-UHFFFAOYSA-N
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 13.11404287 218.0402847 C06721 0 0 OOOXLVUNFHBSNL-PRHODGIISA-N
phenyl sulfoxide 16.94950405 202.0453359 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N
1-(Methylthio)-5-phenyl-1-penten-3-yne 12.01256291 188.0664267 0 HMDB0032688 0 BQJDNQQWNLQSGB-XFFZJAGNSA-N
3-Oxo-carbofuran 7.926884213 235.0844038 0 HMDB0032776 0 WXNZYYXXILQTKX-UHFFFAOYSA-N
3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-hydroxypropanal 13.13843183 276.0610207 0 HMDB0128666 0 VBFUQFWTIKCETR-UHFFFAOYSA-N
N-Acetylvanilalanine 4.567790633 253.0948966 0 HMDB0011716_HMDB11716 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N
His/His 11.21816501 292.1284092 0 HMDB0028887 0 SGCGMORCWLEJNZ-UHFFFAOYSA-N
Asp/Gly/His 14.30625256 327.1175292 0 0 0 ZSVJVIOVABDTTL-YUMQZZPRSA-N
3-(Dimethylamino)propyl benzoate 8.136739323 207.1260166 C14168 0 0 HYFRSDYVPRIFOE-UHFFFAOYSA-N
Cerulenin 10.28101448 223.1206455 C12058 HMDB0015168 0 GVEZIHKRYBHEFX-GHMZBOCLSA-N
Ala/Asp/Pro 14.39838813 301.1273961 0 0 0 YSMPVONNIWLJML-FXQIFTODSA-N
Asp/Pro/Ser 13.68534307 317.1223009 0 0 0 FAUPLTGRUBTXNU-FXQIFTODSA-N
Slaframine 10.13801344 240.1471446 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N
His/Leu 5.162017131 268.1536403 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N
Ala/Asn/Pro 12.20830052 300.1432615 0 0 0 XCVRVWZTXPCYJT-FXQIFTODSA-N
Thr/Ala/Pro 15.24929734 287.1480914 0 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N
Glu/Ala/Thr 13.22123329 319.1377082 0 0 0 FYBSCGZLICNOBA-XQXXSGGOSA-N
Aspartylglycosamine 15.83342631 335.1327656 C04540 HMDB00489_HMDB0000489 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N
Lys/His 16.1931183 283.1644488 0 HMDB0028953 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N
N-(3-oxooctanoyl)-L-homoserine 13.53184972 259.1419573 0 0 0 VUBQCPVNCMCCJD-UHFFFAOYSA-N
Ala/Ala/Ala/Ser 15.96840996 318.1539153 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N
Asp/Gly/Arg 17.66892208 346.1600551 0 0 0 YNCHFVRXEQFPBY-BQBZGAKWSA-N
Neohesperidose 15.97862382 348.1030335 C08244 HMDB0029523 0 VSRVRBXGIRFARR-UHFFFAOYSA-N
Ile/Ala/Ser 13.78978267 289.1641265 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
2-Methylbutyroylcarnitine 8.232476785 245.1627062 0 HMDB00378_HMDB0000378 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N
hydroxyisovaleroyl carnitine 10.66776813 261.1575396 0 HMDB0062555 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N
Leu/Leu 4.781818531 244.1781142 C11332 HMDB0028933 0 LCPYQJIKPJDLLB-UHFFFAOYSA-N
8-methylthiooctylhydroximoyl-L-cysteine 15.71052172 308.1219376 0 0 0 WRJULZYRRYOGJO-UHFFFAOYSA-N
Ile/Lys 12.48286489 259.1898409 0 HMDB0028912 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N
Ile/Arg 12.37619907 287.1957475 0 HMDB0028901 0 HYXQKVOADYPQEA-UHFFFAOYSA-N
dibenzothiophene-5-oxide 11.43725858 222.0116241 0 0 0 NGDPCAMPVQYGCW-UHFFFAOYSA-N
gamma-Fagarine 22.07120642 229.0739761 C10676 HMDB0030195 0 KFBCTNNQFGONHB-UHFFFAOYSA-N
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 13.31481965 232.0553451 0 HMDB0031070 0 UGVHOJSVUOERFS-QXOCYMRCSA-N
Halosulfuron-methyl 17.57086444 434.0422103 C18442 HMDB0034859 0 FMGZEUWROYGLAY-UHFFFAOYSA-N
(indolylmethylthiohydroximoyl)-L-cysteine 12.89061609 315.0655568 C16518 0 0 GREVXYZKHGJYAU-UHFFFAOYSA-N
Phe/Asn 8.064674397 279.1220356 0 HMDB0028990 0 BXNGIHFNNNSEOS-UHFFFAOYSA-N
Arg/Pro/Tyr/Arg 14.93304194 295.1642373 0 0 0 YYIADOPIZOSSOZ-MUGJNUQGSA-N
4-Heptyloxyphenol 27.90823677 208.1464957 C14236 0 0 HZBABTUFXQLADL-UHFFFAOYSA-N
Glu/Ala/Pro 14.24399177 315.1428451 0 0 0 IRDASPPCLZIERZ-CIUDSAMLSA-N
Lactoylglutathione 15.65676306 379.1049757 C03451 HMDB0062624_HMDB0001066_HMDB01066 0 VDYDCVUWILIYQF-UHFFFAOYSA-N
Cysteineglutathione disulfide 16.66547981 426.0877543 C05526 HMDB0000656_HMDB00656 0 BNRXZEPOHPEEAS-PPSBICQBSA-N
tridecadienoic acid 6.236812517 227.1884912 0 0 LMFA01030245_LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N
Glu/Ala/Val 10.77604575 317.1589204 0 0 0 NCWOMXABNYEPLY-NRPADANISA-N
Ala/Thr/Ala/Ser 16.31668358 348.1643659 0 0 0 AAVNFMNYTSGOCG-PQFOHKHZSA-N
Hydroxyhexanoycarnitine 9.223297355 275.1734741 0 HMDB13131_HMDB0013131 LMFA07070072 VYEONLJQPYRKAN-DTIOYNMSSA-N
Lys/Val/Gly 13.81819748 302.1954459 0 0 0 VKCPHIOZDWUFSW-ONGXEEELSA-N
Lys/Thr/Ser 15.31507499 334.1852016 0 0 0 RMOKGALPSPOYKE-KATARQTJSA-N
3-Amino-6H-dibenzo[b,d]pyran-6-one 22.0675634 211.0634151 C14952 0 0 YQQVBNFLJJKBGW-UHFFFAOYSA-N
Nitisinone 12.10328781 329.0508863 0 HMDB0014492 0 OUBCNLGXQFSTLU-UHFFFAOYSA-N
Gentisin 14.67877772 258.0522127 C10066 HMDB0031760 0 XOXYHGOIRWABTC-UHFFFAOYSA-N
aeruginosin A 23.89226462 253.0851263 0 0 0 BYCCNAAWRIKPAF-UHFFFAOYSA-N
Murrayanine 22.83991008 225.0790029 C09228 HMDB0038849 0 FWNZQNAJETXQPP-UHFFFAOYSA-N
cis-Resveratrol 3-sulfate 13.81556334 308.0351146 0 HMDB0041712 0 DULQFFCIVGYOFH-UPHRSURJSA-N
Vulgaxanthin-II 15.19512738 362.0723485 C08569 0 0 HWOAHVAPMFFSAN-PVXSWLFQSA-N
Triadimenol 15.53714329 295.1089485 C11127 0 0 BAZVSMNPJJMILC-UHFFFAOYSA-N
Lenticin 8.804277416 246.1367223 C09213 HMDB0061115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 11.24967391 278.1269482 C05775 HMDB0011112_HMDB11112 0 HLRUKOJSWOKCPP-RYSNWHEDSA-N
Chlorambucil 13.87796641 303.0796933 C06900 HMDB0014436 0 JCKYGMPEJWAADB-UHFFFAOYSA-N
Ala/Gly/Tyr 9.915649137 309.132515 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
4-coumaroyl-3-hydroxyagmatine 20.93035522 309.1798734 0 0 0 ZOASRUGREWIJSO-UHFFFAOYSA-N
Glu/Asp/Val 15.4892334 361.1486078 0 0 0 WATXSTJXNBOHKD-LAEOZQHASA-N
Ala/Ala/Ala/Pro 9.946774534 328.1745281 0 0 0 IZXURCUWTGEUAM-XKNYDFJKSA-N
Ala/Pro/Ser/Ser 14.20232498 360.1640001 0 0 0 DUNNSAWLIJOLBZ-XKNYDFJKSA-N
Ala/Thr/Ala/Asp 15.01103246 376.1589884 0 0 0 KRXOJRJVYWSSJJ-CRKKBNSPSA-N
Asp/Thr/Cys/Cys 16.39919793 440.1032947 0 0 0 YXNAGDAGXZIREM-FVAYPZGXSA-N
CDP-ribitol 16.16235752 537.0760713 C00789 0 0 DPJKHFICSGCNIR-HCYGEMCESA-N
Glu/Met/Thr 11.96158326 379.1409905 0 0 0 YHOJJFFTSMWVGR-HJGDQZAQSA-N
Asn/Thr/Cys/Ser 14.96132853 423.1421664 0 0 0 LWZJRCZAVNQRCR-FVAYPZGXSA-N
N-Acetyllactosamine 13.74773359 383.1426005 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N
Ala/Met/Cys/Cys 11.6033627 443.1339453 0 0 0 GDMHBYKJGGSLOD-XKNYDFJKSA-N
Asn/Lys/Gly/Gly 15.62938825 374.1914866 0 0 0 OZZACKHDNQVXGU-IUCAKERBSA-N
Ile/Gly/Lys 13.05296258 316.2109714 0 0 0 PDTMWFVVNZYWTR-NHCYSSNCSA-N
Xestoaminol C 11.49294423 229.2405651 0 0 LMSP01080033 WMUMHAZHWIUBPN-UONOGXRCSA-N
Nigakinone 15.21485793 252.0534636 C16996 HMDB0030228 0 XPMYKCPEDQIDCM-UHFFFAOYSA-N
Chlorosesamone 11.71256059 292.049662 0 HMDB0035529 0 CRNOJRLIVCGQAY-UHFFFAOYSA-N
Prosulfuron 11.58827066 419.0863976 C10950 0 0 LTUNNEGNEKBSEH-UHFFFAOYSA-N
(1,3-diphenylpropoxy)sulfonic acid 16.55607685 292.0770232 0 HMDB0135230 0 NHBDIFPGEJWWES-UHFFFAOYSA-N
Salicyluric beta-D-glucuronide 14.74219007 393.0669562 0 HMDB0240252 0 OEPADIDIUZTYOX-QKZHPOIUSA-N
Trp/Asn 9.762293617 318.1327712 0 HMDB0029078 0 GRQCSEWEPIHLBI-UHFFFAOYSA-N
Ile/Tyr 8.442244057 294.1583423 0 HMDB0028919 0 MUFXDFWAJSPHIQ-UHFFFAOYSA-N
Ngaione (-) 27.09616422 250.1568732 C09689 0 LMPR0103020001 WOFDWNOSFDVCDF-CABCVRRESA-N
Lys/Phe 11.8510833 293.1738843 0 HMDB0028958 0 QCZYYEFXOBKCNQ-UHFFFAOYSA-N
Glu/Glu/Pro 16.41950427 373.148363 0 0 0 KUTPGXNAAOQSPD-GUBZILKMSA-N
Phe/Arg 13.07238495 321.1796964 0 HMDB0028989 0 OZILORBBPKKGRI-UHFFFAOYSA-N
Arg/Tyr 14.12832938 337.1748275 0 HMDB0028721 0 XTWSWDJMIKUJDQ-UHFFFAOYSA-N
CDP-glucose 13.4712416 565.0721536 C00501 HMDB0003369_HMDB03369 0 CGPHZDRCVSLMCF-JZMIEXBBSA-N
Ala/Val/Gly/Pro 5.381316086 342.1901518 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N
Ala/Val/Asp/Ser 12.12701119 390.1748018 0 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N
Ala/Leu/Ala/Ala 4.828546651 344.2058711 0 0 0 JKFRFUQLUXYUDM-NAKRPEOUSA-N
Ala/Lys/Ala/Ala 14.18296216 359.2162838 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N
3,3',7-Trihydroxy-4'-methoxyflavone 16.99205743 300.0635832 C05902_C04293_C10038_C10098_C17059_C10058 HMDB0029676_HMDB0030667_HMDB0137306_HMDB0030659_HMDB0029492_HMDB0132137_HMDB0037339_HMDB0037441_HMDB0128581 LMPK12110965_LMPK12111080_LMPK12113089_LMPK12111362_LMPK12110127_LMPK12110799_LMPK12110824_LMPK12111589_LMPK12111624_LMPK12111569_LMPK12111303_LMPK12110728_LMPK12112803_LMPK12113090_LMPK12110563_LMPK12111159_LMPK12111302_LMPK12113082_LMPK12111602_LMPK12111045_LMPK12111989_LMPK12113091_LMPK12111623_LMPK12110942_LMPK12111363_LMPK12112801_LMPK12111567_LMPK12110135_LMPK12111990_LMPK12111161_LMPK12112589_LMPK12111568_LMPK12112539_LMPK12112688_LMPK12111162_LMPK12111364 VHNWVABJHPRFGC-UHFFFAOYSA-N
BPH-674 15.61445685 521.8963343 0 0 0 UQVFFWAGEQWWMP-UHFFFAOYSA-N
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 11.4273677 268.1038232 C11571 0 0 IMUKUMUNZJILCG-UHFFFAOYSA-N
Trp/Cys/Gly 9.284314818 364.1202886 0 0 0 WQYPAGQDXAJNED-AAEUAGOBSA-N
Met/Phe/Gly 11.58723305 353.1407634 0 0 0 KRLKICLNEICJGV-STQMWFEESA-N
Dihydrozeatin-O-glucoside 10.81867051 383.1799735 C16448 HMDB0012214_HMDB12214 0 QRZHDHJUYBONQQ-CLORPHGJSA-N
Ala/Cys/Cys/Cys/Asn 13.15593254 512.1183168 0 0 0 NFMASAQRDZOEJM-WYCDGMCDSA-N
Prosopinine 5.890477063 287.2460308 0 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N
Longifolonine 7.813983016 314.1266521 C09569 0 0 XUPKMHYGWVWELF-UHFFFAOYSA-N
phe-FMDP 11.26332751 363.1439322 0 0 0 ZDSAILYUAITBJS-UHFFFAOYSA-N
Phe/Gly/His 7.887631508 359.1590456 0 0 0 XEXSSIBQYNKFBX-KBPBESRZSA-N
4-Methoxyglucobrassicin 15.19461649 478.0708703 C08423 0 0 IIAGSABLXRZUSE-UFRBAHOGSA-N
Cys/Gly/Ser/Tyr 11.09054828 428.1362157 0 0 0 JNRBGMKNGVBMHP-AVGNSLFASA-N
Ala/Asn/Pro/Pro 10.96158927 397.1953867 0 0 0 VCZXXTYRCBKDHO-BJDJZHNGSA-N
Ala/Cys/Cys/Asn/Thr 16.4167287 510.1562265 0 0 0 LODWDEOJOJEKOX-ULFNMBANSA-N
Cys/Cys/Asn/Ser/Thr 16.8495397 526.1517732 0 0 0 IBIWZVCIJROORH-UJUJDDPLSA-N
Ile/Lys/Pro 21.35076346 356.2421428 0 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N
Ala/Leu/Gly/Arg 11.25085259 415.2533668 0 0 0 CCTSHMQZEFMKCD-SRVKXCTJSA-N
versicolorin A 17.55419371 355.0683187 0 0 0 SJNDYXPJRUTLNW-UHFFFAOYSA-N
Compound VII 22.06201352 348.123518 C06489 0 0 FCSKOFQQCWLGMV-UHFFFAOYSA-N
Thiazinamium 12.49902039 297.1423381 0 HMDB0240235 0 CDXCCYNINPIWGE-UHFFFAOYSA-N
quinocarcin 22.84209792 330.1578544 0 0 0 VOUMVHRRAVBACH-RXCQEBQVSA-M
Zearalenone 4-sulfate 13.28511272 420.0850991 0 HMDB0033623 0 GQAJNGUAQKYPCH-XVNBXDOJSA-N
Thr/Trp/Cys 15.34237202 408.1465522 0 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N
Ile/Cys/Phe 8.793594163 381.1719287 0 0 0 SYVMEYAPXRRXAN-MXAVVETBSA-N
Phe/Cys/Arg 14.27833716 424.1891872 0 0 0 PDUVELWDJZOUEI-IHRRRGAJSA-N
Ala/Lys/Asp/Pro 14.65502916 429.2220804 0 0 0 PZTOZOZGAVAMAP-CYDGBPFRSA-N
Ala/Glu/Asn/Ile 11.39708337 445.2175486 0 0 0 SUHCKNOJKZGVMY-VITBEWHZSA-N
1,4-beta-D-Glucan 3.888954358 536.1587774 C00760_C00760 HMDB0006944_HMDB06944 0 LRQOQMWIEDQCHM-XCJASTIHSA-N
(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid 5.73599684 331.2721575 C14828 HMDB0031679 LMFA02000161_LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N
Palmitoylethanolamide 4.596925111 299.2824457 C16512 HMDB0002100_HMDB02100 LMFA08040013_LMFA08040046_LMFA08040057 HXYVTAGFYLMHSO-UHFFFAOYSA-N
Rugosinone 13.18397666 353.0891637 C09634 0 0 MMPVUYPJIFYAEK-UHFFFAOYSA-N
6-Hydroxy-R-acenocoumarol 12.6322982 369.0839841 0 HMDB0060882 0 SUHPKJKJROTWOQ-AWEZNQCLSA-N
Gravacridonolchlorine 11.35177683 375.0880857 0 HMDB0029329 0 OYGSTYGNRLPAMK-UHFFFAOYSA-N
Pencycuron 11.25486481 328.134919 C11012 0 0 OGYFATSSENRIKG-UHFFFAOYSA-N
Aloesin 13.90479519 394.1258748 C08994 0 0 HKIKAXXIWJHWLY-ZIIYPAMZSA-N
Ala/Asp/Cys/Tyr 8.19925988 470.1474736 0 0 0 ZCFAEMDYVGMJLT-HBEIAFGSSA-N
Asp/Cys/Ser/Tyr 16.29617661 486.1423389 0 0 0 IGYAEUBDNOEWGV-XUXIUFHCSA-N
Asn/Phe/Asn/Gly 12.89666673 472.1691597 0 0 0 HUGBAUMZJXUHCT-AVGNSLFASA-N
Lys/Trp/Gly 12.99241791 389.2057188 0 0 0 CFOLERIRBUAYAD-HOCLYGCPSA-N
Ala/Glu/Glu/His 15.08268829 484.1916909 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N
Cys/Asp/Asp/Pro/Ser 3.887789622 535.1581327 0 0 0 GEZOPFVCTIPKBC-HTFCKZLJSA-N
Cys/Cys/Asp/Asn/Pro 16.83180378 550.1517833 0 0 0 VGVRHSUQHGZUII-HTFCKZLJSA-N
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 3.906964115 540.1548562 0 HMDB0038667 0 RYMQVKWYNXBGIX-UHFFFAOYSA-N
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 14.4848386 372.2257654 0 0 0 MRWIAFJLUOHGPO-IWQZZHSRSA-N
Cys/Cys/Asn/Gln/Thr 15.24919079 567.177447 0 0 0 GECFZUDXDMIHOG-FWXRFIIYSA-N
Ala/Lys/Lys/Asp 14.19367142 460.2640375 0 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N
Asn/Lys/Met/Thr 9.392644359 492.2362905 0 0 0 OWPZLCQVFKRFAO-MCZMQQNQSA-N
Ala/Lys/Thr/Arg 3.696634505 491.3169904 0 0 0 XNTZHOHDLQTJEX-NDKCEZKHSA-N
CTAB 8.561599238 283.32384 C11275 0 0 RLGQACBPNDBWTB-UHFFFAOYSA-N
Avicularin 10.82108332 451.1126326 0 HMDB0033795_HMDB0037595_HMDB0030860_HMDB0037927 LMPK12112169_LMPK12112177_LMPK12111370_LMPK12112167_LMPK12112226_LMPK12111176_LMPK12113115_LMPK12111183_LMPK12111180_LMPK12111181_LMPK12113118_LMPK12113119_LMPK12112168_LMPK12110840_LMPK12110883_LMPK12112182 BDCDNTVZSILEOY-BQCJVYABSA-N
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 12.57005743 498.0481731 0 0 LMPK12111975 WQCLONBBNHKASY-KVHDQCBUSA-N
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 12.95668866 422.0766158 0 HMDB0135835 0 FFWMOSLOFUMAPB-UHFFFAOYSA-N
1,6-Digalloyl-beta-D-glucopyranose 14.65652603 484.0853655 C04101 HMDB0039179 0 LYGRISUQIZNHGM-UHFFFAOYSA-N
Galipine 4.715914336 323.1517349 C10683 0 0 JOJJOVBSZOUHPU-UHFFFAOYSA-N
Canadine 4.721168462 356.1733293 C11818_C03329 0 0 VZTUIEROBZXUFA-INIZCTEOSA-N
8-(3,3-Dimethylallyl)spatheliachromene 12.78131963 326.1510546 C09002 0 0 NVMMHCGADVNCFH-UHFFFAOYSA-N
Kievitone hydrate 10.21604419 374.1368684 C02549 HMDB0038111 0 QISUKJAAXYVLMA-UHFFFAOYSA-N
tetrahydrocolumbamine 11.11434583 341.162649 C04118 0 0 KDFKJOFJHSVROC-INIZCTEOSA-N
Thr/Trp/Pro 7.972368927 402.1898849 0 0 0 VGNKUXWYFFDWDH-HSHDSVGOSA-N
Trp/Cys/Arg 8.604139414 463.1989342 0 0 0 MZDJYWGXAIEYEP-BPUTZDHNSA-N
Ala/Leu/Gly/Tyr 13.10960693 422.2163066 0 0 0 BFRIJYMDCIAYFX-RCBQFDQVSA-N
Ala/Asp/Asp/Asn/Pro 14.3686028 530.1956765 0 0 0 YUNPHYOMKBITRZ-HTFCKZLJSA-N
Arg/Phe/Cys/Gly 11.10022801 481.2114203 0 0 0 GNKWLMWWVLFYPK-KKUMJFAQSA-N
Oxidized glutathione 17.00306283 612.1519463 C00127 HMDB03337_HMDB0003337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
Asn/Leu/Pro/Pro 10.89416489 439.242902 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N
Asn/Leu/Lys/Asp 13.26425622 488.2590531 0 0 0 JMVLUKZRNMICOQ-XUXIUFHCSA-N
1-dimethylarsinoyl-octadecane 4.252841806 391.2800849 0 0 LMFA11000718 FQKWIWFKMKXREW-UHFFFAOYSA-N
MK-129 14.1642813 384.1241392 C11034 0 0 ZHKWNOGSHWXSDY-UHFFFAOYSA-N
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10.88647299 342.1827829 0 HMDB0029525 0 XYIISUAVSYEQLI-UHFFFAOYSA-N
nicotinamide guanine dinucleotide 12.80464577 679.1042888 0 0 0 NCFRZZVNRVEQJK-UHFFFAOYSA-O
Ala/Phe/Thr/Pro 22.06463275 434.2164445 0 0 0 SBYRGZZSWWXYFH-KUHBDSFDSA-N
Glu/Glu/Lys/Pro 16.11177568 501.2432959 0 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N
Cys/Lys/Thr/Thr/Thr 13.8579492 552.2572439 0 0 0 YYUSXUFXPMICEF-ADHCLWAYSA-N
Ala/Ile/Arg/Ile 28.56630927 471.3159907 0 0 0 ANHYDBVVGFAXLD-QNILMXGZSA-N
Resistomycin 12.11504415 376.0936231 C12080 0 0 ABLACSIRCKEUOB-UHFFFAOYSA-N
Aklanonic acid methyl ester 13.89240735 410.0996866 C12422 0 0 BQJNFNNZXWQNOB-DHDCSXOGSA-N
{[3,4,5-trihydroxy-6-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl)oxan-2-yl]methoxy}sulfonic acid 13.92614625 527.1100985 0 HMDB0127166 0 ZOGKDZSSSXJCJC-UHFFFAOYSA-N
Quercetagetin 3'-methylether 7-glucoside 13.91502218 511.1325453 0 HMDB0038866 LMPK12112916_LMPK12112471_LMPK12113175_LMPK12112551_LMPK12112886_LMPK12113323_LMPK12112913_LMPK12112470_LMPK12112479_LMPK12112965_LMPK12112907_LMPK12113183_LMPK12112888_LMPK12111465_LMPK12112897_LMPK12112775_LMPK12112500_LMPK12112908_LMPK12112914_LMPK12112898_LMPK12112552_LMPK12112912_LMPK12112660_LMPK12112554_LMPK12113177_LMPK12113185_LMPK12113269_LMPK12112964_LMPK12112892_LMPK12113205_LMPK12112478 WJYMEDBNOOSKGW-UHFFFAOYSA-N
6-{4-[-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 14.33135029 512.1162131 0 HMDB0130151 0 KMOFHCINTGPGPT-DUXPYHPUSA-N
His/Asn/Arg/Ser/Ser 15.21367726 599.2760376 0 0 0 FEIUZMZKZIPZMA-YTFOTSKYSA-N
Ala/Ile/Pro/Pro/Ser 18.0926533 241.6348356 0 0 0 WNSUNKJDYCDMJS-UYLCUJDWSA-N
erucamide 5.554299478 337.334296 0 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N
meleagrin 15.31474131 455.1569554 0 0 0 JTJJJLSLKZFEPJ-LICLKQGHSA-N
Ala/Met/Trp/Asp 16.83089154 521.1952356 0 0 0 SKTRGYFCPXBCLS-JUKXBJQTSA-N
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 8.536288477 614.1722475 0 0 0 ASUOGKFKMDYVPM-UHFFFAOYSA-N
Lys/Met/Thr/Thr/Thr 9.534393443 580.2889204 0 0 0 UOWOUUOICYCHQG-DMSQCDIVSA-N
Palmitoylcarnitine 7.793585492 399.334622 C02990 HMDB0000222_HMDB00222 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N
LysoPE(18:1) 7.803727689 479.3012157 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
LysoPE(18:0) 4.751943655 481.3162911 0 HMDB0011130_HMDB11130_HMDB11129_HMDB0011129 LMGP02050001_LMGP02050038 KIHAGWUUUHJRMS-JOCHJYFZSA-N
bathophenanthroline sulfonate 17.53460918 492.0441251 0 0 0 GTBSSZZGINYBDZ-UHFFFAOYSA-N
Asp/Phe/Pro/His 11.1769091 514.2171325 0 0 0 XOGKTPDSLHEBEA-VJANTYMQSA-N
3,4,5-trihydroxy-6-({4-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxane-2-carboxylic acid 15.68719384 670.1933476 0 HMDB0127460 0 CQUVUZJZXPMFCL-UHFFFAOYSA-N
Heptadecanoyl carnitine 4.710527061 413.3502065 0 HMDB0006210_HMDB06210 LMFA07070067 DWSFAVOTORHAAL-UHFFFAOYSA-N
LysoPC(16:1) 4.773389275 493.316925 C04230 HMDB0010383_HMDB10383 LMGP01050021_LMGP01050023_LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N
1-Stearoylglycerophosphoserine 4.248315907 525.306943 0 HMDB0061698 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N
LysoPC(O-16:1) 4.709605908 479.3375384 0 0 LMGP01060031_LMGP01060028_LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N
LysoPC(16:0) 7.808993877 495.3323365 C04102_C04230 HMDB0010382_HMDB0062541_HMDB0240262_HMDB10382_HMDB0061702 LMGP01050113_LMGP01050074_LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N
PC(O-16:0) 4.784040586 481.3527901 C13903 0 LMGP01060010_LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 12.93637531 581.1689732 0 HMDB0134608 0 HRRMDWQGKZZZQR-UHFFFAOYSA-N
LysoPE(20:4) 7.802761283 501.2849685 0 HMDB11517_HMDB0011488_HMDB11518_HMDB11487_HMDB0011517_HMDB0011518_HMDB0011487_HMDB11488 LMGP02050051_LMGP02050052_LMGP02050067_LMGP02050009 YWOCITMXHHTBAW-XSQXPFHXSA-N
Linoleyl carnitine 4.647848379 423.3345171 0 HMDB06469_HMDB06461_HMDB0006469 LMFA07070009_LMFA07070092 MJLXQSQYKZWZCB-DQFWFXSYSA-N
Oleoylcarnitine 7.784283617 425.3500081 0 HMDB05065_HMDB0005065_HMDB06464 LMFA07070096 ASTZXVSQSSBFOS-QHCPKHFHSA-N
Stearoylcarnitine 7.780069634 427.3659109 0 HMDB0000848_HMDB00848 LMFA07070008_LMFA07070051 FNPHNLNTJNMAEE-HSZRJFAPSA-N
PE(P-20:0) 4.670256293 493.3529246 0 0 LMGP02070004 GBHFCJJMZAWCCH-HFQDTZRISA-N
LysoPE(20:0) 4.71491289 509.3480302 0 HMDB11481_HMDB0011511_HMDB11511_HMDB0011481 LMGP02050045_LMGP02050012 QEQAJJJSRGAOOG-XMMPIXPASA-N
Apetalolide 7.839585627 433.1879608 C09158 0 LMPK12100025_LMPK12100001 PMBLOLOJQZPEND-GIDUJCDVSA-N
Brusatol 14.13740913 542.1764784 C08754 0 0 ZZZYHIMVKOHVIH-QITDTOIPSA-N
Cys/Lys/Thr/Thr 9.49182979 483.2361076 0 0 0 NKQJDYUNDQDCGM-NLMKBYRWSA-N
Lacto-N-tetraose 16.53134562 729.2307307 C06371 HMDB06566_HMDB0006566 0 AXQLFFDZXPOFPO-FSGZUBPKSA-N
LysoPC(18:3) 4.774164811 517.3165301 C04230 HMDB10387_HMDB0010387_HMDB0010388_HMDB10388 LMGP01050128_LMGP01050038 WKQNRCYKYCKESD-YVHLTTHBSA-N
LysoPC(18:2) 4.730816173 519.332485 C04100_C04230 HMDB0010386_HMDB10386 LMGP01050034_LMGP01050035 SPJFYYJXNPEZDW-FTJOPAKQSA-N
LysoPC(18:1) 7.804374065 521.3476534 C03916_C04230 HMDB02815_HMDB0002815_HMDB10385_HMDB0010385 LMGP01050080_LMGP01050079_LMGP01050114_LMGP01050032_LMGP01050138_LMGP01050030_LMGP01050029 PZRFVAHZNWPPAC-VBKSFVIKSA-N
LysoPC(O-18:1) 4.714836742 507.3687992 0 0 LMGP01060034_LMGP01060039 HEEMBWYZIJABCR-ZXAYODBVSA-N
LysoPC(18:0) 4.658540599 523.3636788 C04230 HMDB0011128_HMDB11128_HMDB10384_HMDB0010384 LMGP01050076_LMGP01050028_LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N
LysoPC(O-18:0) 4.702245962 509.3845196 C04317 HMDB0011149_HMDB0062689_HMDB11149 LMGP01060014 XKBJVQHMEXMFDZ-UHFFFAOYSA-N
3-Deoxyvitamin D3 5.423342306 368.3441982 0 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N
LysoPE(22:6) 4.600075418 525.2850615 0 HMDB11526_HMDB0011526_HMDB0011496_HMDB11496 LMGP02050013_LMGP02050060 XEVRBOQZSXWGQO-PAUXXPOVSA-N
LysoPE(22:5) 4.579546435 527.3013314 0 HMDB0011494_HMDB11525_HMDB11524_HMDB11495_HMDB11494_HMDB0011524_HMDB0011495_HMDB0011525 LMGP02050059_LMGP02050069_LMGP02050058_LMGP02050070 GUWNUQBHHWXHBE-GOGKNFEWSA-N
LysoPE(22:4) 4.559039874 529.3165178 0 HMDB0011493_HMDB11493_HMDB0011523_HMDB11523 LMGP02050057_LMGP02050014 VLFJNHPNIOTOOA-YMIVKDKMSA-N
Gallagic acid 15.87111124 604.0108137 0 HMDB0029275 0 FMQVGTFRDKFGPD-UHFFFAOYSA-N
coelenterazine v 15.78115769 447.158957 0 0 0 NYDHAUJMUKSJRN-UHFFFAOYSA-N
trametinib 17.02224221 710.1194702 0 0 0 LIRYPHYGHXZJBZ-UHFFFAOYSA-N
LysoPC(20:3) 3.917133886 545.349228 C04230 HMDB0010393_HMDB10394_HMDB10393_HMDB0010394 LMGP01050139_LMGP01050133 YHGXYYIGHBPDMX-BUTFDPNWSA-N
LysoPC(20:0) 4.558170223 551.3950769 C04230 HMDB0010390_HMDB10390 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 3.995123287 428.3655274 0 HMDB12170_HMDB0012170 LMST01010232 LEUVIESGHNFBEK-AEWFMJFUSA-N
3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid 7.830212793 525.3678934 0 0 LMST04080001 CQHKNYMWDYUNDN-WDNAKNDTSA-N
Labriformin 10.30117333 617.228632 C08871 0 0 BGKAKFOJZRBENJ-SUBYPOJSSA-N
Phe/Arg/Arg/Arg/Thr 3.662834519 734.4292371 0 0 0 ZPZUQQILHRTUKV-SICDYIMMSA-N
Asp/His/His/Met/Trp 16.5186527 724.2755525 0 0 0 VVTWSKVSIQIBFT-GKKOWRRISA-N
Glu/Glu/Glu/Lys/Trp 11.72320728 719.3117862 0 0 0 QGGGWUHGXFWYMM-DUSBTPNUSA-N
Ile/Arg/Arg/Arg/Tyr 3.688842992 762.4596068 0 0 0 VJEUYIRUIXIUAI-LHOYKQQOSA-N
Anthemis glycoside B 4.317429743 757.2175066 C08327 0 0 HIRMPNNQGZEXOM-ZXSTXTMUSA-N
N-Palmitoylsphingosine 3.917991938 537.5121164 C00195 HMDB0000790_HMDB00790_HMDB0004949_HMDB04949 LMSP02010036_LMSP02010046_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
Cancentrine 10.40952422 606.2358017 C09370 0 0 XWPPHGONALRWBY-SMUAMFJKSA-N
Montecristin 3.7530027 574.4949938 0 HMDB0029795 0 ULFROYYCMRNCTL-ACNZRUBCSA-N
PC(29:1) 3.758719623 689.4991251 C00157 HMDB0007901_HMDB07901_HMDB0007933_HMDB07933 LMGP01011343_LMGP01011433_LMGP01011474_LMGP01011411_LMGP01011521_LMGP01011321_LMGP01011382_LMGP01011365_LMGP01010735 QHCPMHATQOFCBT-JUOLSMOWSA-N
PC(29:0) 3.748359955 691.5145875 C00157 HMDB07868_HMDB0007868_HMDB07932_HMDB0007932 LMGP01011498_LMGP01010968_LMGP01011462_LMGP01010394_LMGP01010479_LMGP01011342_LMGP01011246_LMGP01010480_LMGP01010529_LMGP01011264_LMGP01011410_LMGP01011035_LMGP01011320 FKXLGHWVLBZNMB-PGUFJCEWSA-N
SM(d32:1) 7.759378257 674.5361149 0 HMDB0012097_HMDB12097 LMSP03010028_LMSP03010035 KYICBZWZQPCUMO-PSALXKTOSA-N
Cys/Gly/Trp/Trp/Trp 10.10343068 736.2777308 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N
SM(d33:1) 7.753974349 688.5520906 0 0 LMSP03010038_LMSP03010037 LQINJRUGTUOHGS-YPDYIYJKSA-N
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.748488424 602.5261206 0 0 LMGL02070004_LMGL02070024_LMGL02070011_LMGL02070023 MEBZUNIQLRMLRU-GXJVVETESA-N
PE(34:3) 3.803807411 713.4992517 C00350 HMDB0008868_HMDB08930_HMDB09316_HMDB08836_HMDB0009349_HMDB0008961_HMDB0008836_HMDB0009121_HMDB0009284_HMDB08868_HMDB09121_HMDB0008929_HMDB08837_HMDB08929_HMDB0009089_HMDB09349_HMDB09089_HMDB09154_HMDB09284_HMDB08961_HMDB0008930_HMDB0009154_HMDB0009316_HMDB0008837 LMGP02010442_LMGP02010417_LMGP02010570_LMGP02010685_LMGP02011219_LMGP02011224_LMGP02010904_LMGP02010600_LMGP02010874_LMGP02010659_LMGP02010041_LMGP02010047 MJCBUQNQSMWXOI-NRNMZNASSA-N
DG(36:2) 3.868847033 637.5642895 C00165 HMDB07058_HMDB0007137_HMDB07030_HMDB07218_HMDB0056140_HMDB0056177_HMDB07245_HMDB07161_HMDB07189_HMDB0007189_HMDB07618_HMDB0055972_HMDB0007389_HMDB07109_HMDB07217_HMDB0007058_HMDB0007218_HMDB0056178_HMDB0007109_HMDB0007161_HMDB0007030_HMDB07646_HMDB07137_HMDB0007646_HMDB0056024_HMDB0007618_HMDB0007217_HMDB0056159_HMDB07188_HMDB0007245_HMDB0007417_HMDB0007188 LMGL02010397_LMGL02010058_LMGL02010050_LMGL02010420_LMGL02010055_LMGL02010054_LMGL02010049_LMGL02010525 VJYKKHKMBDBNBB-GPSUHLISSA-N
SM(d34:2) 7.750412972 700.5517172 0 0 LMSP03010041_LMSP03010040_LMSP03010090 OAHFTKWSJGVMTG-MBIABJCFSA-N
SM(d34:1) 7.742891306 702.5674113 C00550 HMDB0010169_HMDB13464_HMDB0013464_HMDB0061712_HMDB10169 LMSP03010042_LMSP03010003_LMSP03010043 VJLGWXPICWQEGB-GWQJGLRPSA-N
2-Aminoacrylic acid 14.81962534 87.03211097 C02218 HMDB0003609_HMDB03609 0 UQBOJOOOTLPNST-UHFFFAOYSA-N
Guanidoacetic acid 15.69795097 117.0538955 C00581 HMDB00128_HMDB0000128 0 BPMFZUMJYQTVII-UHFFFAOYSA-N
Alanine 14.69460336 89.04777345 C00041_C00133 HMDB00161_HMDB01310_HMDB0001310_HMDB0000161_HMDB0062251 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N
Serine 15.65441573 105.0426594 C00740_C00065_C00716 HMDB0000187_HMDB0003406_HMDB0062263_HMDB00187_HMDB03406 LMFA01100045 MTCFGRXMJLQNBG-UHFFFAOYSA-N
Cer(d40:2) 3.997840602 619.5899788 0 HMDB11775_HMDB0011775 LMSP02010067_LMSP02010029 YHMJTZZWEXBHQK-MUDOESHNSA-N
PS(34:0) 3.766129574 763.5343142 0 HMDB12356_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295_HMDB0112511 LMGP03010932_LMGP03010895_LMGP03010854_LMGP03010888_LMGP03010924_LMGP03010938_LMGP03010865_LMGP03010912_LMGP03010850_LMGP03010870_LMGP03010906 WZFUPCSEUKNOBF-AARKOHAPSA-N
PC(32:1) 4.122120821 731.5456159 C00157 HMDB08064_HMDB07904_HMDB07873_HMDB0008097_HMDB0008001_HMDB08032_HMDB0007904_HMDB08001_HMDB07969_HMDB0008032_HMDB08097_HMDB07872_HMDB0007873_HMDB0007872_HMDB0008064_HMDB0007969 LMGP01011329_LMGP01010490_LMGP01011389_LMGP01011352_LMGP01011525_LMGP01010883_LMGP01010567_LMGP01010493_LMGP01011413_LMGP01011439_LMGP01010492_LMGP01011500_LMGP01010566_LMGP01011479_LMGP01011582_LMGP01011757_LMGP01012145_LMGP01010882_LMGP01011805 BUFPMOFUFXIVNG-YWTUKGCKSA-N
N-(docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 7.726145093 714.5670941 0 0 LMSP03020036_LMSP03020027_LMSP03020052_LMSP03020012 QKLBJRVUSQKWLB-FVZSKFGPSA-N
Cer(d40:1) 5.158623548 621.605028 0 HMDB11766_HMDB0011766 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N
PE(35:0) 5.098462111 733.5617127 C00350 HMDB0008899_HMDB0009219_HMDB08899_HMDB09219 LMGP02010178_LMGP02010625_LMGP02010418_LMGP02010173_LMGP02011164_LMGP02010463_LMGP02011168_LMGP02011212_LMGP02010171_LMGP02010825_LMGP02010357_LMGP02010401 OUNAKUJUDICZMA-KXQOOQHDSA-N
SM(d35:1) 7.735309954 716.583433 0 0 LMSP03010045_LMSP03010044 LHFJEPSCFVKEET-JXGHDCMNSA-N
PE(P-36:4) 3.978176222 723.5200185 C00350 HMDB11444_HMDB09214_HMDB09444_HMDB09182_HMDB11353_HMDB0011379_HMDB0009214_HMDB0011352_HMDB11352_HMDB0011443_HMDB0009150_HMDB0009182_HMDB09411_HMDB0011444_HMDB11443_HMDB0011353_HMDB0009183_HMDB0009149_HMDB11410_HMDB0011410_HMDB11411_HMDB0009411_HMDB11379_HMDB0011411_HMDB09150_HMDB09149_HMDB09183_HMDB0009444 LMGP02030049_LMGP02030093 SPQOYUSSQMRMLS-FWMGDSTOSA-N
PE(36:4) 3.977478584 739.5141084 C00350 HMDB0009580_HMDB0009124_HMDB09580_HMDB0009320_HMDB0009385_HMDB09158_HMDB0009158_HMDB09157_HMDB09124_HMDB09029_HMDB08937_HMDB08844_HMDB09028_HMDB09093_HMDB08938_HMDB09320_HMDB09189_HMDB0009157_HMDB09385_HMDB09353_HMDB0008938_HMDB0009028_HMDB0009061_HMDB09125_HMDB0009125_HMDB0009062_HMDB0009418_HMDB0008968_HMDB0009353_HMDB0009189_HMDB0009029_HMDB09062_HMDB0008844_HMDB09061_HMDB0008997_HMDB0009093_HMDB09418_HMDB0008937_HMDB08997_HMDB08968 LMGP02010749_LMGP02010691_LMGP02010096_LMGP02011174_LMGP02010643_LMGP02011203_LMGP02011190_LMGP02010421_LMGP02010532_LMGP02011104_LMGP02010111_LMGP02011197_LMGP02010909_LMGP02010112 AYZAKYXVCRFKJG-HTCLYNKVSA-N
PI(32:1) 3.771431441 808.5114053 C00626 HMDB09779_HMDB0009779_HMDB09797_HMDB0009797 LMGP06010137_LMGP06010196_LMGP06010111_LMGP06010881_LMGP06010496_LMGP06010277_LMGP06010220_LMGP06010027_LMGP06010960_LMGP06010175_LMGP06010050_LMGP06010449_LMGP06010852_LMGP06010087 RNXWIPLNUTUDRT-YHSIYXGOSA-N
PE(P-36:2) 4.068503962 727.5526607 C00350 HMDB11408_HMDB09084_HMDB0011407_HMDB0009312_HMDB0011349_HMDB11376_HMDB11349_HMDB0009051_HMDB0009083_HMDB09051_HMDB0009050_HMDB09050_HMDB09083_HMDB0009115_HMDB09312_HMDB11407_HMDB0009084_HMDB09115_HMDB0011408_HMDB0011440_HMDB11441_HMDB0011441_HMDB11440_HMDB0011376 LMGP02030046_LMGP02030026 MTYMMKBRSNPIPR-UJUPZVJJSA-N
SM(d36:1) 4.333962095 730.5989702 C00550 HMDB0012089_HMDB12088_HMDB12089_HMDB0001348_HMDB01348_HMDB0012088_HMDB0062559 LMSP03010052_LMSP03010031_LMSP03010001 XYLWKHKCYHMVMA-RVPJYPCXSA-N
PC(34:2) 5.61235675 757.5619513 C00157 HMDB08068_HMDB07973_HMDB07912_HMDB0008005_HMDB0008296_HMDB0007880_HMDB0007912_HMDB08133_HMDB0008004_HMDB0008133_HMDB0007973_HMDB08296_HMDB0008328_HMDB0008101_HMDB07880_HMDB08005_HMDB0008068_HMDB08101_HMDB08328_HMDB08004 LMGP01010727_LMGP01010589_LMGP01011449_LMGP01010926_LMGP01010932_LMGP01012147_LMGP01010688_LMGP01010745_LMGP01010590_LMGP01012035_LMGP01010678_LMGP01010587_LMGP01010588_LMGP01011336_LMGP01011559_LMGP01010933_LMGP01011808_LMGP01010689_LMGP01010920_LMGP01011761_LMGP01011504_LMGP01011837_LMGP01010887_LMGP01010592_LMGP01010728_LMGP01011373_LMGP01010586_LMGP01010687_LMGP01010591_LMGP01010594_LMGP01011398_LMGP01010585 FMLFVZOURBVUJL-LYJZGNKWSA-N
Cer(d42:2) 3.906830956 647.6210046 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
PE(37:1) 4.105135021 759.5767504 C00350 HMDB08908_HMDB09516_HMDB0009516_HMDB0008908 LMGP02010579_LMGP02011018_LMGP02010645_LMGP02010995_LMGP02010849_LMGP02011044_LMGP02010500_LMGP02010470_LMGP02010534_LMGP02010829_LMGP02010775_LMGP02010552_LMGP02010804_LMGP02010631 MUWFEEOSXPAQIY-LQOXNGKESA-N
SM(d37:1) 7.691254031 744.6139123 0 0 LMSP03010056_LMSP03010055 NOYQZHGWDLGLMO-MAJDXUCPSA-N
PE(P-38:6) 3.946484962 747.5187427 C00350 HMDB11420_HMDB09708_HMDB11453_HMDB0009480_HMDB09480_HMDB0009708_HMDB0011453_HMDB0011420_HMDB0009479_HMDB09479 0 VGXSEFHXUNWPHA-NUKAGXKOSA-N
PC(35:6) 3.957650273 763.5142827 0 0 LMGP01011710_LMGP01011931_LMGP01011455_LMGP01011362_LMGP01011566_LMGP01012098 VRRBNIYSTZBWNF-PSYSMSQMSA-N
PE(P-38:5) 3.952610942 749.5355871 C00350 HMDB0011418_HMDB09447_HMDB0011452_HMDB0011387_HMDB11452_HMDB09642_HMDB0009413_HMDB0009675_HMDB0011419_HMDB11359_HMDB09414_HMDB0009447_HMDB09478_HMDB0009642_HMDB0009446_HMDB0011451_HMDB11419_HMDB09446_HMDB0011359_HMDB09675_HMDB11360_HMDB0011360_HMDB11418_HMDB09413_HMDB0009478_HMDB11387_HMDB11451_HMDB0009414 LMGP02030056 MTEZLYGNEKAVRT-JALPNNRCSA-N
PE(P-38:3) 3.953666396 753.5657928 C00350 HMDB0011448_HMDB09315_HMDB0011383_HMDB11383_HMDB11415_HMDB09379_HMDB11384_HMDB0009379_HMDB09346_HMDB0009315_HMDB0009346_HMDB0011415_HMDB0009314_HMDB11448_HMDB09314_HMDB0011384 LMGP02030055_LMGP02030076_LMGP02030077 CPDVNQFVCLXOCQ-FTHMHTRFSA-N
PE(38:1) 4.098829687 773.5932237 C00350 HMDB0009224_HMDB0008973_HMDB08881_HMDB0008881_HMDB0008941_HMDB0009713_HMDB0008849_HMDB08941_HMDB08849_HMDB09713_HMDB0009255_HMDB0009223_HMDB0009485_HMDB0009745_HMDB0009517_HMDB09224_HMDB0009031_HMDB08999_HMDB09031_HMDB0009064_HMDB08973_HMDB09745_HMDB09517_HMDB09064_HMDB09255_HMDB09485_HMDB0008999_HMDB09223 LMGP02010137_LMGP02010585_LMGP02010141_LMGP02010512_LMGP02010135_LMGP02010143_LMGP02010138_LMGP02010139_LMGP02010810_LMGP02010535_LMGP02010852_LMGP02010136_LMGP02011046_LMGP02011020_LMGP02010997_LMGP02010780 UJDHYDGXZXDWNT-AFHWQMSISA-N
SM(d38:2) 4.283061288 756.614659 C00550 HMDB0013465_HMDB13465 0 YVTVVJRJLRHYSJ-XJRFMCMQSA-N
SM(d38:1) 7.67665398 758.6291861 C00550 HMDB0012102_HMDB12102 LMSP03010005_LMSP03010061 XNBRFUCJENKXCT-SVLGDMRNSA-N
PC(36:4) 4.061969014 781.5615661 C00157 HMDB0007889_HMDB0008106_HMDB0008398_HMDB07982_HMDB08042_HMDB08234_HMDB0008202_HMDB08203_HMDB08073_HMDB07983_HMDB08138_HMDB0008169_HMDB08106_HMDB0008013_HMDB0008462_HMDB0008107_HMDB08074_HMDB08623_HMDB0008365_HMDB0008073_HMDB0008170_HMDB0008014_HMDB08170_HMDB0008429_HMDB08107_HMDB08014_HMDB0008042_HMDB08169_HMDB0008234_HMDB08365_HMDB08202_HMDB0008203_HMDB0007983_HMDB08398_HMDB08429_HMDB07889_HMDB0008623_HMDB0008138_HMDB0007982_HMDB0008074_HMDB08013_HMDB08462 LMGP01011603_LMGP01011873_LMGP01010939_LMGP01012138_LMGP01012178_LMGP01011711_LMGP01011056_LMGP01010007_LMGP01010949_LMGP01011652_LMGP01010629_LMGP01010773_LMGP01010937_LMGP01012136_LMGP01010930_LMGP01012150_LMGP01010774_LMGP01011049_LMGP01012151_LMGP01010897_LMGP01010924_LMGP01012068_LMGP01010955_LMGP01011491_LMGP01010927_LMGP01012195_LMGP01010921_LMGP01011378_LMGP01012174_LMGP01010898 FVQGNFUBHWGFCY-HJOYQDMMSA-N
PC(36:3) 4.572065065 783.5765071 C00157 HMDB0008591_HMDB08168_HMDB0008397_HMDB0007921_HMDB0008364_HMDB08201_HMDB08136_HMDB08137_HMDB0008072_HMDB08041_HMDB0008105_HMDB0008012_HMDB08332_HMDB0008137_HMDB08364_HMDB07980_HMDB0008201_HMDB07981_HMDB0008040_HMDB08072_HMDB0008041_HMDB08012_HMDB0007981_HMDB0007980_HMDB0008168_HMDB08040_HMDB0008136_HMDB07921_HMDB08591_HMDB0008332_HMDB08105_HMDB08397 LMGP01010896_LMGP01012038_LMGP01011624_LMGP01010624_LMGP01011568_LMGP01010627_LMGP01011872_LMGP01011682_LMGP01012194_LMGP01011589_LMGP01011490_LMGP01012168_LMGP01011842_LMGP01010622_LMGP01010771_LMGP01011406_LMGP01011651_LMGP01010770_LMGP01010893_LMGP01010628_LMGP01011766_LMGP01011588_LMGP01010895_LMGP01012149 QAVRIJZWHPNXBW-BHLPDSGJSA-N
PC(36:2) 4.060112234 785.5923678 C00157 HMDB07888_HMDB00593_HMDB08011_HMDB0008135_HMDB08135_HMDB0007888_HMDB08559_HMDB0007920_HMDB0008331_HMDB0008103_HMDB0062690_HMDB0008299_HMDB07979_HMDB0008039_HMDB08070_HMDB0008071_HMDB0000593_HMDB08071_HMDB08039_HMDB0008011_HMDB0008559_HMDB0007979_HMDB08590_HMDB08299_HMDB0008590_HMDB0008070_HMDB08331_HMDB07920_HMDB08103 LMGP01012219_LMGP01010841_LMGP01010862_LMGP01010876_LMGP01012133_LMGP01010935_LMGP01010871_LMGP01010966_LMGP01011812_LMGP01011737_LMGP01010837_LMGP01010860_LMGP01011567_LMGP01010855_LMGP01011841_LMGP01010865_LMGP01010765_LMGP01010868_LMGP01010766_LMGP01010768_LMGP01012037_LMGP01011538_LMGP01010873_LMGP01010853_LMGP01011405_LMGP01010866_LMGP01012007_LMGP01011377_LMGP01012148_LMGP01010858_LMGP01010857_LMGP01011489_LMGP01010836_LMGP01011469_LMGP01012163_LMGP01010851_LMGP01010892_LMGP01011765_LMGP01010849_LMGP01010890_LMGP01010764 DZPKSVTWWIZUMS-FPUNCOTOSA-N
SM(d39:2) 7.675059099 770.6295878 0 0 LMSP03010064 SDUGEKJCGFHJRC-IYXZHQORSA-N
N-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 27.80123013 837.6070139 0 0 LMSP03030025_LMSP03030008 MGOSIQPUTOHGQS-IZABSHADSA-N
SM(d39:1) 7.644224466 772.6453371 0 0 LMSP03010066_LMSP03010065_LMSP03010067_LMSP03010068_LMSP03010069 BEHLQMQPYDCEFC-QVDCKBILSA-N
PE(P-40:5) 3.93141008 777.5672502 C00350 HMDB11393_HMDB11424_HMDB09676_HMDB09611_HMDB0009612_HMDB11457_HMDB0009676_HMDB09612_HMDB0011457_HMDB0011424_HMDB0009611_HMDB0009643_HMDB11392_HMDB0011392_HMDB0011393_HMDB09643 LMGP02030086 FISVEBQJGBZOPW-USOCFQKQSA-N
SM(d40:3) 7.662213184 782.6297439 C00550 HMDB13468_HMDB0013468 0 YTQGMICAWXIKQI-OIMFMVRSSA-N
SM(d40:2) 4.286871218 784.6465329 0 HMDB0011694_HMDB11694 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-O
SM(d40:1) 4.384676829 786.6615029 C00550 HMDB0012092_HMDB12092_HMDB0012103_HMDB12103 LMSP03010006_LMSP03010073 ZMVICCPXQQIKAC-TWKUQIQBSA-N
PC(38:6) 4.032408603 805.5619532 C00157 HMDB0008148_HMDB08339_HMDB0008693_HMDB0008211_HMDB0008212_HMDB08725_HMDB0008022_HMDB08371_HMDB08148_HMDB0008403_HMDB0008370_HMDB08693_HMDB0008498_HMDB0008147_HMDB08370_HMDB0008725_HMDB08083_HMDB08024_HMDB08179_HMDB08434_HMDB0007991_HMDB0008467_HMDB08498_HMDB0008499_HMDB0008404_HMDB08467_HMDB08403_HMDB0008179_HMDB08212_HMDB08499_HMDB0008083_HMDB08211_HMDB0008660_HMDB08178_HMDB08147_HMDB0008339_HMDB0008371_HMDB0008243_HMDB08660_HMDB08022_HMDB0008024_HMDB08404_HMDB08116_HMDB0008178_HMDB08243_HMDB0008116_HMDB07991_HMDB0008434 LMGP01011909_LMGP01012171_LMGP01010908_LMGP01010943_LMGP01011116_LMGP01012175_LMGP01012137_LMGP01010650_LMGP01011691_LMGP01011880_LMGP01011057_LMGP01011721_LMGP01010907_LMGP01012140_LMGP01011881_LMGP01010652_LMGP01012179_LMGP01011851_LMGP01012212_LMGP01012216_LMGP01010844_LMGP01012201_LMGP01010944_LMGP01010653_LMGP01012141_LMGP01011051_LMGP01011662_LMGP01012200_LMGP01011115 KAAXHFGQTWYDKM-PDYZRCSUSA-N
PC(38:5) 4.024632045 807.5767192 C00157 HMDB0007989_HMDB0008210_HMDB08306_HMDB08337_HMDB08692_HMDB0008146_HMDB0007990_HMDB08210_HMDB0008659_HMDB08114_HMDB08146_HMDB08627_HMDB0008433_HMDB08497_HMDB08115_HMDB08432_HMDB08050_HMDB0008337_HMDB0008081_HMDB08242_HMDB08177_HMDB0008114_HMDB08369_HMDB08466_HMDB0008115_HMDB0008021_HMDB0008139_HMDB08082_HMDB08021_HMDB0008050_HMDB07990_HMDB08338_HMDB08465_HMDB0008369_HMDB08139_HMDB08659_HMDB0008692_HMDB0008242_HMDB08081_HMDB0008306_HMDB08433_HMDB0008432_HMDB0008466_HMDB0008465_HMDB0008338_HMDB0008177_HMDB07989_HMDB0008082_HMDB0008497_HMDB08402_HMDB0008627_HMDB0008402 LMGP01012199_LMGP01012170_LMGP01011937_LMGP01011850_LMGP01010807_LMGP01010647_LMGP01011633_LMGP01011849_LMGP01010648_LMGP01011661_LMGP01011690_LMGP01011908_LMGP01010645_LMGP01012208_LMGP01010906_LMGP01011821_LMGP01012073_LMGP01010905_LMGP01010805_LMGP01011497_LMGP01012157_LMGP01011720_LMGP01012156_LMGP01011879_LMGP01012211_LMGP01012165 JEEMMQUVRFTVSG-AZITXYQXSA-N
PC(P-38:4) 4.027336621 793.5978512 C00157 HMDB11450_HMDB0011226_HMDB0008425_HMDB11226_HMDB0011254_HMDB11253_HMDB0008393_HMDB0008652_HMDB11318_HMDB0011285_HMDB11285_HMDB08456_HMDB11317_HMDB0008456_HMDB08425_HMDB08392_HMDB08424_HMDB0008392_HMDB11254_HMDB08393_HMDB0011253_HMDB0011450_HMDB11284_HMDB0008489_HMDB08489_HMDB0011318_HMDB0011317_HMDB0008424_HMDB0011284_HMDB08652 LMGP01030012_LMGP01030116_LMGP01020267_LMGP01030090_LMGP01030045_LMGP01090046_LMGP01090043_LMGP01090047_LMGP01090042 DQZNSYOOQMCBDC-PZVMGWTJSA-N
PC(38:4) 4.017985932 809.5926331 C00157 HMDB08336_HMDB08273_HMDB0007988_HMDB0008112_HMDB0008241_HMDB0008048_HMDB08401_HMDB0008273_HMDB08305_HMDB08400_HMDB0008431_HMDB0008626_HMDB08626_HMDB0008176_HMDB0008336_HMDB08112_HMDB08048_HMDB0008304_HMDB0008305_HMDB0008080_HMDB08113_HMDB08464_HMDB08304_HMDB0008367_HMDB08176_HMDB0008049_HMDB08368_HMDB08080_HMDB08049_HMDB0008209_HMDB07988_HMDB08209_HMDB0008079_HMDB0008145_HMDB08241_HMDB0008113_HMDB08079_HMDB0008464_HMDB08145_HMDB08367_HMDB08431_HMDB0008400_HMDB0008368_HMDB0008401 LMGP01010642_LMGP01011689_LMGP01011820_LMGP01012206_LMGP01010803_LMGP01012155_LMGP01012198_LMGP01010904_LMGP01010802_LMGP01011796_LMGP01011660_LMGP01011878_LMGP01011719_LMGP01011848_LMGP01012072_LMGP01010804_LMGP01011907_LMGP01011819_LMGP01011609_LMGP01011632_LMGP01012154_LMGP01010643_LMGP01012197_LMGP01012144 ILTMNYOFBVFSJD-NIUYMHGESA-N
Lactosylceramide (d18:1/16:0) 7.769365845 861.6180712 C01290 HMDB0006750_HMDB06750 LMSP0501AD01_LMSP0501AB03 HLIJNIKSBCIDGO-QKLMXXKVSA-N
SM(d41:2) 4.305146834 798.6609128 0 HMDB0011696_HMDB11696 LMSP03010074 POQOEIGODOXWFL-HIMVLHDZSA-O
DG(44:4) 27.52082284 745.6570356 0 HMDB0007557_HMDB0056342_HMDB07668_HMDB07611_HMDB07500_HMDB0056130_HMDB07835_HMDB07808_HMDB07836_HMDB0007835_HMDB0007836_HMDB0007695_HMDB0007611_HMDB0007809_HMDB0007528_HMDB0056271_HMDB0056124_HMDB0007668_HMDB07471_HMDB0056103_HMDB0007808_HMDB07557_HMDB07528_HMDB0056236_HMDB0007500_HMDB07695_HMDB0007471_HMDB07809 LMGL02010284_LMGL02010277_LMGL02010291 DINKWVKSSJIJOR-XJRQMTBGSA-N
PE(42:2) 13.93832342 827.6414582 C00350 HMDB0009752_HMDB0009751_HMDB0009303_HMDB09720_HMDB0009559_HMDB0009720_HMDB0009271_HMDB0009527_HMDB09080_HMDB09751_HMDB09752_HMDB09047_HMDB09112_HMDB09271_HMDB09527_HMDB0009080_HMDB0009239_HMDB09303_HMDB0009495_HMDB09239_HMDB0009047_HMDB0009112_HMDB09559_HMDB09495 LMGP02010839_LMGP02010867_LMGP02011031_LMGP02011090_LMGP02010897_LMGP02011060 QYPGZEKPAXTRRT-KLGOHHKGSA-N
SM(d42:3) 4.739869652 810.6620407 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N
SM(d42:1) 7.609314024 814.6905724 0 HMDB11697_HMDB0011697 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O
PS(42:10) 3.723973391 855.505066 0 HMDB0012439_HMDB0012449_HMDB0112677_HMDB0116790_HMDB0112872_HMDB0112702_HMDB12449_HMDB0112831_HMDB12439_HMDB0112703 LMGP03010839_LMGP03010978 KJECAXDORGQZQA-XRQJXPHHSA-N
PC(40:7) 4.021564529 831.5773666 C00157 HMDB08697_HMDB0008411_HMDB08474_HMDB0008729_HMDB0008123_HMDB0008154_HMDB08219_HMDB08506_HMDB08186_HMDB08411_HMDB0008219_HMDB0008186_HMDB08729_HMDB0008474_HMDB0008632_HMDB08378_HMDB08410_HMDB0008347_HMDB0008379_HMDB0008090_HMDB0008664_HMDB08441_HMDB08475_HMDB0008155_HMDB08632_HMDB0008378_HMDB08633_HMDB08664_HMDB0008633_HMDB08154_HMDB08090_HMDB0008441_HMDB0008728_HMDB08728_HMDB0008475_HMDB08379_HMDB0008506_HMDB0008442_HMDB0008410_HMDB0008697_HMDB08442_HMDB08123_HMDB08347_HMDB08155 LMGP01011918_LMGP01011669_LMGP01010847_LMGP01011859_LMGP01012081_LMGP01011946_LMGP01010946_LMGP01011698_LMGP01012080_LMGP01012108_LMGP01010914_LMGP01010913_LMGP01011889 FPEVDFOXMCHLKL-KFDYCXSYSA-N
PC(40:6) 3.999924626 833.5933101 C00157 HMDB0008409_HMDB08727_HMDB0008251_HMDB0008663_HMDB0008440_HMDB0008121_HMDB08631_HMDB08473_HMDB08376_HMDB08601_HMDB0008376_HMDB0008057_HMDB08408_HMDB0008473_HMDB08088_HMDB08122_HMDB08377_HMDB08440_HMDB0008153_HMDB08314_HMDB0008696_HMDB0008088_HMDB08696_HMDB0008631_HMDB08346_HMDB08251_HMDB0008377_HMDB08057_HMDB0008601_HMDB08153_HMDB0008662_HMDB0008089_HMDB0008408_HMDB0008505_HMDB08345_HMDB08505_HMDB0008345_HMDB08695_HMDB0008695_HMDB0008122_HMDB08409_HMDB08662_HMDB0008346_HMDB08663_HMDB08121_HMDB0008314_HMDB0008727_HMDB08089 LMGP01011728_LMGP01010846_LMGP01011888_LMGP01012051_LMGP01011858_LMGP01011828_LMGP01010822_LMGP01012079_LMGP01011917_LMGP01012107_LMGP01010821_LMGP01011639_LMGP01011945_LMGP01010912_LMGP01010823 TYRTWVKQVGNGSZ-RGBTVBCDSA-N
PC(40:5) 4.007979911 835.6079694 C00157 HMDB0008630_HMDB08344_HMDB08055_HMDB08472_HMDB0008250_HMDB08375_HMDB08504_HMDB08218_HMDB0008472_HMDB08599_HMDB08313_HMDB0008661_HMDB0008312_HMDB08629_HMDB08312_HMDB08120_HMDB0008281_HMDB08694_HMDB08185_HMDB0008087_HMDB08281_HMDB0008185_HMDB08439_HMDB0008439_HMDB08343_HMDB0008218_HMDB08407_HMDB0008056_HMDB08568_HMDB08661_HMDB0008504_HMDB08600_HMDB0008375_HMDB08630_HMDB08087_HMDB08056_HMDB0008407_HMDB0008343_HMDB0008629_HMDB0008600_HMDB0008599_HMDB0008694_HMDB0008120_HMDB0008313_HMDB08250_HMDB0008568_HMDB0008055_HMDB0008344 LMGP01012214_LMGP01012020_LMGP01012231_LMGP01011827_LMGP01012078_LMGP01012049_LMGP01012188_LMGP01010816_LMGP01012160_LMGP01011887_LMGP01011668_LMGP01012183_LMGP01011727_LMGP01011857_LMGP01011697_LMGP01010818_LMGP01012225_LMGP01012204_LMGP01012191_LMGP01011613_LMGP01011800_LMGP01012050_LMGP01011944_LMGP01010911_LMGP01011916 YMTXWKKZUPUPPG-KCLVDFFQSA-N
PE(43:4) 4.002547853 837.622365 0 0 LMGP02011127_LMGP02011015 OUIAJKUGJABQIP-XONUPICHSA-N
SM(d43:2) 7.575283625 826.6930318 C00550 HMDB0011699_HMDB11699 LMSP03010084 BJXQFQDUJVIUAH-XSFBYAMLSA-O
SM(d43:1) 7.541891127 828.709149 0 0 LMSP03010027_LMSP03010087_LMSP03010086 JONXXLXMISNQNG-BXMSAMRLSA-N
Phosphocreatine 14.79474628 211.0358084 C02305 HMDB0001511_HMDB01511 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N
Dimethylethanolamine 17.26578741 89.08417466 C04308 HMDB0032231 0 UEEJHVSXFDXPFK-UHFFFAOYSA-N
Diethanolamine 14.72358774 105.0790005 C06772 HMDB0004437_HMDB04437 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N
3-Butynoate 13.70880316 84.02124826 C06144 0 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N
Creatinine 9.787907125 113.0588964 C00791 HMDB00562_HMDB0000562 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N
Creatine 14.59756327 131.0693734 C00300 HMDB00064_HMDB0000064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N
gamma-Aminobutyric acid 12.20486985 103.0633978 C00334 HMDB00112_HMDB0000112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N
Threonine 14.39229784 119.0582549 C00188_C00820 HMDB0000167_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N
(S)C(S)S-S-Methylcysteine sulfoxide 11.8462689 151.0302959 0 HMDB0029432 0 ZZLHPCSGGOGHFW-UHFFFAOYSA-N
3-Amino-2-piperidone 11.10256996 114.0793844 0 HMDB0000323_HMDB00323 0 YCCMTCQQDULIFE-UHFFFAOYSA-N
Glutamine 14.96214101 146.0690389 C00064_C00819 HMDB0003423_HMDB00641_HMDB03423_HMDB0000641 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Prenol 20.21218846 103.0997929 C01390 HMDB0030124 LMFA05000106 ASUAYTHWZCLXAN-UHFFFAOYSA-N
Arsenobetaine 11.14853031 177.9974324 C19331 HMDB0033206 0 SPTHHTGLGVZZRH-UHFFFAOYSA-N
4-Guanidinobutanoic acid 15.08198408 145.0853106 C01035 HMDB03464_HMDB0003464 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N
Valine 11.32165868 117.078995 C00183_C16436_C06417 HMDB0000883_HMDB00883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N
Methionine 11.55083151 149.051022 C00073_C01733 HMDB0000696_HMDB0033951_HMDB00696 0 FFEARJCKVFRZRR-UHFFFAOYSA-N
1-deoxyxylonojirimycin 16.22162655 133.0739142 0 0 0 RMCNETIHECSPMZ-UHFFFAOYSA-N
4-amino-4-deoxy-L-arabinose 15.60217964 149.0688132 0 0 0 OEVMNXDFKAZCIM-UHFFFAOYSA-N
Ornithine 22.07321008 132.0898509 C00077_C01602_C00515 HMDB03374_HMDB00214_HMDB0003374_HMDB0000214 LMFA01100057 AHLPHDHHMVZTML-SCSAIBSYSA-N
Ribitol 12.95138597 174.050398 C01904_C00474_C00379 HMDB0002917_HMDB02917_HMDB00568_HMDB00508_HMDB0000508 0 HEBKCHPVOIAQTA-NGQZWQHPSA-N
Hypoxanthine 10.18234316 136.0384018 C00262 HMDB00157_HMDB0000157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N
5-caC 8.529110017 172.0596627 0 0 0 BLQMCTXZEMGOJM-UHFFFAOYSA-N
Adenine 9.678808465 135.0544151 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N
2,4-pentadienoic acid 13.92909436 98.03682458 0 0 LMFA01031018_LMFA01030099 SDVVLIIVFBKBMG-UHFFFAOYSA-N
4-Oxoproline 14.55440069 129.0425913 C01877 0 0 HFXAFXVXPMUQCQ-UHFFFAOYSA-N
Proline 12.77393817 115.0633372 C00148_C00763 HMDB0003411_HMDB03411_HMDB0000162_HMDB00162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N
Thiomorpholine 3-carboxylate 8.189969918 147.0355816 C03901 HMDB0059611 0 JOKIQGQOKXGHDV-UHFFFAOYSA-N
5-Aminolevulinic acid 14.32778166 131.0582927 C00430 HMDB01149_HMDB0001149 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Glutamic acid 14.38103499 147.0530627 C00217_C00025_C00302 HMDB0060475_HMDB0000148_HMDB00148_HMDB03339_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
P-DPD 15.40394592 212.0086626 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N
Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate 26.89088361 830.805696 0 0 0 GNDYJBQEJDFKNL-ZMWWDFKYSA-J
Ectoine 12.94267533 142.0741787 C06231 0 0 WQXNXVUDBPYKBA-UHFFFAOYSA-N
Erythro-imidazole-glycerol-phosphate 13.78069024 260.0180841 C04666 HMDB0012208_HMDB12208 0 HFYBTHCYPKEDQQ-RITPCOANSA-N
2-Oxoarginine 14.1505134 173.0800625 C03771 HMDB0004225_HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N
Pipecolic acid 11.19056277 129.0789005 C00408 HMDB0000716_HMDB00716_HMDB05960_HMDB0005960_HMDB0062767_HMDB0000070 0 HXEACLLIILLPRG-UHFFFAOYSA-N
Allysine 12.44999807 145.0738513 C01475_C04076 HMDB0001263_HMDB0059595_HMDB01263 0 GFXYTQPNNXGICT-YFKPBYRVSA-N
N-Formyl-L-methionine 14.61651532 194.0724944 C03145 HMDB01015_HMDB0001015 0 PYUSHNKNPOHWEZ-RXMQYKEDSA-N
Aminoadipic acid 11.13283355 161.0688007 C00956 HMDB00510_HMDB0000510 LMFA01170098 OYIFNHCXNCRBQI-UHFFFAOYSA-N
gamma-thiomethyl glutamate 10.80490347 193.0408468 0 0 0 LBNSWLUTRJJRJP-UHFFFAOYSA-N
Inositol cyclic phosphate 15.63793333 242.0192012 C04299 HMDB0001125_HMDB01125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
(R) 2,3-Dihydroxy-3-methylvalerate 12.21041285 148.0735515 C04104_C06007 HMDB0012140_HMDB12140 LMFA01050469_LMFA01050452 PDGXJDXVGMHUIR-UJURSFKZSA-N
Citrulline 15.84241763 175.0956875 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N
Leucine 10.89089994 131.0945821 C16439_C00123_C01570 HMDB0013773_HMDB0000687_HMDB00687_HMDB0062203 LMFA01100048 ROHFNLRQFUQHCH-RXMQYKEDSA-N
Fagomine 12.12772463 147.089508 C10144 HMDB0033453 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N
1-Deoxynojirimycin 15.79800029 163.0844848 C16843_C10141 HMDB0035359 0 LXBIFEVIBLOUGU-UHFFFAOYSA-N
2-Amino-2-deoxy-D-gluconate 12.17722442 195.0743841 C03752 0 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N
N-Sulfo-D-glucosamine 16.99040227 259.0366885 C01075 HMDB0001481_HMDB01481 0 PRDZVHCOEWJPOB-QZABAPFNSA-N
Lysine 22.84977293 146.1054974 C00739_C00047 HMDB0062809_HMDB0000182_HMDB00182_HMDB0142894_HMDB0003405_HMDB03405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N
2-amino-2-deoxy-D-gluconate 6-phosphate 11.96352867 275.0410497 0 0 0 JZTCDGMXXSOZRP-TXICZTDVSA-L
triethylene glycol 4.257219089 150.0890776 0 0 0 ZIBGPFATKBEMQZ-UHFFFAOYSA-N
3-deoxy-D-galactose 12.31310131 166.0841411 0 0 0 KDSPLKNONIUZSZ-HSUXUTPPSA-N
Mannitol 13.89425338 204.0609977 C00392_C01489 HMDB00765_HMDB0000765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
Phosphophosphinate 13.13572071 275.0318957 C12022 0 0 BAIYWTZQRMCJBV-FMMPLYQGSA-N
2-amino-2-deoxyglucitol-6-phosphate 14.66706263 261.0612527 0 0 0 LBNVXZROMBUNNQ-UHFFFAOYSA-N
3,5-dibromocatechol 27.47092748 265.8584078 0 0 0 PSHYJLFHLSZNLM-UHFFFAOYSA-N
Niacinamide 7.86431716 122.0479965 C00153 HMDB01406_HMDB0001406 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N
Aminohydroquinone 12.18659983 125.0476715 C14604 0 0 SBXKRBZKPQBLOD-UHFFFAOYSA-N
4-Imidazolone-5-propionic acid 10.78341466 156.053448 C03680 HMDB0001014_HMDB01014 0 HEXMLHKQVUFYME-UHFFFAOYSA-N
Maleic acid homopolymer 13.55812032 144.0422418 C00922 HMDB0036232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N
Histidine 15.72048934 155.0694997 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N
6-diazo-5-oxonorleucine 14.79297252 171.0644286 0 0 0 LHGVYNDAWRBWGL-UHFFFAOYSA-O
1-Methylhistidine 12.64478714 169.0849927 C01152 HMDB00001_HMDB0000001 0 BRMWTNUJHUMWMS-LURJTMIESA-N
N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 15.49306127 202.1066685 0 HMDB0034912 0 SKIVBBIKOOPRPR-UHFFFAOYSA-N
Ala/Asn 11.68484405 203.0902888 0 HMDB0028682 0 CCUAQNUWXLYFRA-UHFFFAOYSA-N
4-(Trimethylammonio)but-2-enoate 10.74992633 143.0945868 C04114 0 0 GUYHPGUANSLONG-SNAWJCMRSA-O
5-Acetamidovalerate 12.31214691 159.0895375 C03087 HMDB12175_HMDB0012175 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N
Val/Gly 9.019876037 174.1003056 0 HMDB0029127 0 IOUPEELXVYPCPG-UHFFFAOYSA-N
Diaminopimelic acid 14.13761424 190.0953332 C00666 HMDB01370_HMDB0001370 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N
Thr/Ser 11.88904184 206.089901 0 HMDB0029070 0 GXDLGHLJTHMDII-UHFFFAOYSA-N
Homocitrulline 15.11630377 189.111482 C02427 HMDB00679_HMDB0000679 0 XIGSAGMEBXLVJJ-YFKPBYRVSA-N
2-Aminoheptanoate 13.34662425 145.1102454 0 HMDB0094649 LMFA01100015_LMFA01100013_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N
Carnitine 13.26306821 161.1051516 C00318_C00487 HMDB0062496_HMDB0000062_HMDB00062 0 PHIQHXFUZVPYII-UHFFFAOYSA-N
MOPS 11.28936584 209.0720222 0 0 0 DVLFYONBTKHTER-UHFFFAOYSA-N
N(6)-Methyllysine 22.32658606 160.1210028 C02728 HMDB02038_HMDB0002038 0 PQNASZJZHFPQLE-LURJTMIESA-N
3-Hydroxyanthranilic acid 8.725290708 170.0692844 C00632 HMDB0001476_HMDB01476 0 WJXSWCUQABXPFS-UHFFFAOYSA-N
Pyridoxine 8.253588152 169.0738747 C00314 HMDB0000239_HMDB00239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N
Gly/His 5.143929213 212.0908545 0 HMDB0028843 0 YIWFXZNIBQBFHR-UHFFFAOYSA-N
Asn/Asp 15.3639368 247.0804363 0 HMDB0028727 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N
N-acetyl-L-2-aminoadipate(2-) 12.13286625 203.0794468 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N
Ala/Pro 11.33094165 186.1005054 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N
Pro/Ser 12.62905866 202.0953959 0 HMDB0029026 0 AFWBWPCXSWUCLB-UHFFFAOYSA-N
Asn/Asn 13.51940069 246.0964007 0 HMDB0028726 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N
Diethyl tartrate 13.73702787 206.0790291 0 HMDB0033584 0 YSAVZVORKRDODB-UHFFFAOYSA-N
N-Acetyl-D-fucosamine 11.48940459 205.0945216 C15480 0 0 XOCCAGJZGBCJME-IANFNVNHSA-N
N-Acetyl-D-glucosamine 12.01479104 243.0719326 C02711_C03878_C00140_C03136 HMDB00803_HMDB00212_HMDB0000803_HMDB0000215_HMDB00215 0 OVRNDRQMDRJTHS-FMDGEEDCSA-N
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 16.10255352 302.0402867 0 0 0 CCWGGDIDQPGNLT-MNCSTQPFSA-K
Gly/Leu 5.402618306 188.1158709 C02155 HMDB00759_HMDB0000759 0 DKEXFJVMVGETOO-LURJTMIESA-N
N-Acetyl-b-glucosaminylamine 13.04143739 220.1059866 C01239 HMDB01104_HMDB0001104 0 MCGXOCXFFNKASF-FMDGEEDCSA-N
Lys/Gly 16.70350258 203.1271012 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
Gly/Arg 16.95478172 231.1332065 0 HMDB0028835 0 JLXVRFDTDUGQEE-UHFFFAOYSA-N
DL-2-Aminooctanoic acid 13.32876401 159.125934 0 HMDB0000991_HMDB00991 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N
alpha-D-desosamine 12.6337341 175.1208436 0 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O
Ne,Ne dimethyllysine 21.3086264 174.1368242 C05545 _C05545 HMDB13287_HMDB0013287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N
erythro-D-galacto-octitol 15.46170914 242.1002394 0 HMDB0029953 0 DRDSDQVQSRICML-UHFFFAOYSA-N
Octylamine 14.70912607 129.1518232 C01740 0 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N
Indole 11.60625689 117.0578616 C00463 HMDB00738_HMDB0000738 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N
2-Hydroxyacetaminophen sulfate 17.3560628 247.0144631 0 HMDB0062547 0 HRLQZTOIKWEZBN-UHFFFAOYSA-N
diuron 12.98369873 249.0433852 0 0 0 XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Phenylalanine 10.21736573 165.0789453 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
Tyrosine 12.93450822 181.0738998 C01536_C00082_C06420 HMDB00158_HMDB0000158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
Dopa 7.854020835 197.0688666 C00355 HMDB00609_HMDB0000181_HMDB0000609 0 WTDRDQBEARUVNC-LURJTMIESA-N
penem CGP31608 13.84195164 261.0783099 0 0 0 RXCNILVLOHRALM-UHFFFAOYSA-N
2-thiouridine 14.93984112 277.073087 0 0 0 GJTBSTBJLVYKAU-UHFFFAOYSA-N
Temurin 9.471622076 224.0908506 0 HMDB0004328_HMDB04328 0 QGDOQULISIQFHQ-UHFFFAOYSA-N
Deoxycytidine 13.37837896 227.0905246 C00881 HMDB00014_HMDB0000014 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Dihydrobiopterin 9.829220371 239.1021971 C02953_C00268 HMDB0000038_HMDB02215 0 FEMXZDUTFRTWPE-UHFFFAOYSA-N
Epinephrine 13.33111504 200.1161947 C00788 HMDB0062515_HMDB00068_HMDB0000068 0 UCTWMZQNUQWSLP-VIFPVBQESA-N
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 8.342768269 199.0845357 0 HMDB0035177 0 OISIGIMXBVOALX-UHFFFAOYSA-N
Asp/Pro 15.03100909 230.0904161 0 HMDB0002335_HMDB02335_HMDB0028761 0 UKGGPJNBONZZCM-WDSKDSINSA-N
Ala/His 11.19832295 226.1065505 0 HMDB0028689 0 XZWXFWBHYRFLEF-UHFFFAOYSA-N
Ser/His 12.16102948 242.1016309 0 HMDB0029041 0 YZMPDHTZJJCGEI-UHFFFAOYSA-N
Triacetin 12.60834373 235.1055591 0 HMDB0029592 LMGL03012615 URAYPUMNDPQOKB-UHFFFAOYSA-N
Histidine trimethylbetaine 12.26811593 197.1164573 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N
Methyl 2-diazoacetamidohexonate 14.14419789 213.1112767 C01223 0 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O
Asn/Pro 13.13664946 229.1062547 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N
Asparaginyl-Hydroxyproline 13.49769059 245.1012014 0 HMDB0028732 0 LMVFAFXAMGAFOO-UHFFFAOYSA-N
Amidosulfuron 13.07669487 369.0423807 C10933 0 0 CTTHWASMBLQOFR-UHFFFAOYSA-N
Otonecine 11.88681136 185.1052723 C10356 0 0 GRAGROPQORVALZ-VKWJFSHESA-N
Thr/Pro 11.36159284 216.1109325 0 HMDB0029069 0 QOLYAJSZHIJCTO-UHFFFAOYSA-N
Val/Asp 13.18788493 232.1059243 0 HMDB0029123 0 OBTCMSPFOITUIJ-UHFFFAOYSA-N
Gamma-Glutamyl-Se-methylselenocysteine 15.83070887 312.0221339 C05695 HMDB10716_HMDB0010716 0 IEFQLTYCECVOLL-UHFFFAOYSA-N
Deoxyguanidinoproclavaminic acid 14.8812462 228.1221488 C06656 0 0 UYADDEKIZFRINK-LURJTMIESA-N
Ala/Ala/Ala 10.12350922 231.12151 0 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Ala/Ala/Ser 11.7955891 247.1167299 0 0 0 YYSWCHMLFJLLBJ-ZLUOBGJFSA-N
Ala/Ser/Ser 15.23850277 263.1118146 0 0 0 NCQMBSJGJMYKCK-ZLUOBGJFSA-N
8-Amino-7-oxononanoate 11.82986088 187.1209052 C01092 0 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N
Acetylcarnitine 17.94015867 220.1424225 C02571 HMDB00201_HMDB0000201 LMFA07070060_LMFA07070050_LMFA07070049 RDHQFKQIGNGIED-MRVPVSSYSA-N
Pantothenic acid 8.432436721 219.1107354 C00864 HMDB00210_HMDB0000210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N
Muramic acid 14.19292934 251.1004525 C06470 HMDB03254_HMDB0003254 0 MSFSPUZXLOGKHJ-LEISLEKSSA-N
Neuraminic acid 16.75978228 267.0955137 C06469 HMDB00830_HMDB0000830 0 CERZMXAJYMMUDR-YOQZMRDMSA-N
Ile/Ala 12.77143629 202.1317841 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
Ile/Ser 7.9117345 218.126654 0 HMDB0028916 0 TWVKGYNQQAUNRN-UHFFFAOYSA-N
N2-(D-1-Carboxyethyl)-L-arginine 17.10234396 246.1328859 C04137 0 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N
5-isobutylthioribose 12.17539061 222.0926382 0 0 0 YRYSTVYVSOLNOU-UHFFFAOYSA-N
Ala/Lys 16.46834806 217.1425941 0 HMDB0028692 0 QXRNAOYBCYVZCD-UHFFFAOYSA-N
Lys/Ser 16.5697906 233.1376238 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
Ala/Arg 16.40239913 245.1491067 0 HMDB0028681 0 SITWEMZOJNKJCH-UHFFFAOYSA-N
Ser/Arg 16.50959856 261.1443045 0 HMDB0029033 0 RZEQTVHJZCIUBT-UHFFFAOYSA-N
N6,N6,N6-Trimethyl-L-lysine 21.61856437 188.1525174 C03793 HMDB01325_HMDB0001325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N
Isoquinoline 8.804155896 129.0577343 C06323 HMDB0034244 0 AWJUIBRHMBBTKR-UHFFFAOYSA-N
2-Hydroxy-6-ketononatrienedioate 13.57589651 234.0142173 C12624 0 0 WCJYZUFKKTYNLB-ARITWGJRSA-N
Selenium Sulfide 27.86927254 111.8884299 0 HMDB0015106 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N
METABOLITES_END
#END