#METABOLOMICS WORKBENCH Ghizal_20240325_152554 DATATRACK_ID:4740 STUDY_ID:ST003144 ANALYSIS_ID:AN005160 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 NEGATIVE
MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak height
MS_METABOLITE_DATA_START
Samples 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
Hydroxyphenylacetylglycine 463425.9375 397361.8125 740293.8125 604234.9375
4-Amino-4-deoxychorismate 261902.0625 188806.5469 410848.9375 257789.1094
Orotidine 1386943.625 4350563.5 13453124 9856799
Bis(4-isothiocyanatobutyl) disulfide 146239.4219 95309.52344 184953.0313 187027.1563
sulfoglutathione 201690.7344 135907.7656 368310.5625 138357.1563
2-Amino-9,10-epoxy-8-oxodecanoic acid 55701.76172 45329.25 160617.9063 39819.22266
Glu/Val 477874.3125 221966.4688 97148.45313 196816.6563
Asn/Cys/Cys 1348949.25 1156474.125 1476215 1648117.75
Xylobiose 85711.08594 91674.22656 141185.2188 99417.1875
Ile/Asn 219727.3438 128616.3359 172074.8594 112764.0859
1-deoxy-1-morpholino-D-fructose 197105.1563 206498.9844 310903.4688 223734.25
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 89766.75 192594.5781 167946.4063 95831.26563
N-(1-Deoxy-1-fructosyl)threonine 1880038.25 4494245 5799180 2625884.75
Val/Val 401473.4688 304056.0625 618328.375 182002.0625
Oxidized Photinus luciferin 49052.81641 50625.94922 99031.82813 44358.67188
xanthurenic acid 8-O-sulfate 46700.53906 51967.89453 59075.6875 58214.73828
aminopyrrolnitrin 18531.07422 56847.40234 58198.52734 80083.79688
nicotine blue leuco form 49965.20703 31474.52539 83365.03125 57539.70703
Bendiocarb 75945.20313 63803.53906 53444.44922 57113.3125
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 537313.25 456517.8125 650334.6875 427786.0313
Phe/Gly 576477.875 454429.625 598153.9375 396325.3125
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 919842.5625 743349.75 155191.3594 573429.6875
Methocarbamol 205897.1406 205962.0156 0 157401.125
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 1445375.25 1116724.75 5997332 781410.125
N-Acetylneuraminic acid 38868.62109 58662.70313 63163.72266 22788.98633
CMP-2-aminoethylphosphonate 815845.375 912788.875 1546723.5 979826.9375
Met/Cys/Cys 7293255 6203435.5 7792700.5 7028006
N-Nonanoylglycine 248180.4375 143053.0313 131818.9063 88657.88281
Lys/Val 1215987.5 565314.4375 742962 606560.125
Bergaptol 321699.8125 464166.4063 185680.9063 225703.0625
Indoleacrylic acid 1261862.5 1283865 760927.75 514876.875
Indolepyruvate 38725.86719 29137.37109 34529.32031 10110.06055
6-Methoxy-3-(2-thiazolyl)-1H-indole 405137.5 391891.7188 328078.25 383764.0625
1-Methoxyspirobrassinin 16818.32031 91589.30469 295891.6563 255498.4531
Pyrogallol-2-O-glucuronide 188049.4375 112729.3594 208470.8594 194301.4375
Quinalphos 413912.1563 485373.9375 397170.2813 456818.5938
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 363099.5 227515.6563 225876.5 303825.7188
Phe/Ala 234671.7656 210977.4219 294422.5625 98255.08594
5-methoxycarbonylmethyluridine 0 0 0 0
N-D-Glucosylarylamine 239815.625 263827.6875 155191.625 150520.4844
Glu/Gly/Val 128015.0156 59460.66406 126156.6328 68604.58594
Avenic acid A 861001.5 666898 950395.4375 644408.625
Alpha-Lactose 66248.53906 56354.46875 113543.3203 72833.5
melibionate 0 46565.10547 102505.9531 69734.33594
Lactosamine 1602820.375 1287068 2263420.75 1598053
(2S,3R,-2-amino-4-dodecene-1,3-diol 110678.7031 52809.31641 25506.7168 11891.46777
Galactinoldihydrate 196007.8125 306212.0625 312341.8438 201060.5625
dodecyl sulfate 294689.375 54263.14844 249930.3906 200846
5'-Hydroxylornoxicam 20456.21875 22965.625 25665.95898 18361.35156
[2-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butoxy]sulfonic acid 236975.0469 210277.7656 270204.2813 263069
Acetyl-N-formyl-5-methoxykynurenamine 0 32420.25586 63580.43359 0
dithiolgliotoxin 92508.75 96649.94531 65426.49219 52172.89844
Phe/Asp 103240.5234 54696.76563 62014.79688 41727.18359
Phe/Thr 511390.0938 287709.3125 359149.1875 274603.5938
Asp/Asp/Pro 69902.14063 63050.12891 52998.3125 34126.34766
Ala/Ala/Asp/Ser 19593.24023 158266.5156 370545.4688 94653.54688
Glu/Ser/Val 124148.2422 86143.25 106302.1016 72010.07031
Ile/Gly/Val 312011.25 306229.625 252022.5156 179326.8594
{[-2-(phenylmethylidene)heptyl]oxy}sulfonic acid 82669.58594 80823.75781 112052.0313 86415.79688
Dide-O-methylsimmondsin 62353.78906 95912.83594 104894.8516 98960.28125
Nitrendipine 0 0 0 0
6-Heptenyl glucosinolate 82189.03906 44323.16797 98357.88281 76998.70313
2-methyl-tridecanedioic acid 65564.25 415124.8438 713031.5 1405973.5
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 221805.0938 230137.0781 185081.7656 205093.0156
ancymidol 526247.625 393717.4375 479198.7188 498990.4063
Ala/Ala/Tyr 214304.0156 285526 185999.3594 232370.3906
2-(glutathion-S-yl)-2-methylbut-3-enoate 79530.97656 69754.26563 148438.4063 69633.57031
Adenosine diphosphate ribose 69548.16406 39951.61328 104456.9297 48257.20313
Glu/Met/Pro 9183.901367 9268.223633 28110.125 10858.1748
Cys/Cys/Ser/Ser/Ser 543119.25 382940.125 447687.3438 618868.9375
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 26300.26172 27253.25391 71818.25 33744.41406
hydrogen trioxo[3-(1-chromen-1-ylium-2-yl)phenoxy]--sulfanuide 137667.7031 98300.27344 146471.4688 54022.0625
Flunitrazepam 252077.3125 251254.1563 222630.0313 104041.2344
N-Butyl-beta-carboline-3-carboxylate 2226573.75 1645548.75 876023.5625 1990463.375
[1-(4-methoxyphenyl)-3-phenylpropoxy]sulfonic acid 158347.7031 197081.7969 136112.3594 202691.4375
Trp/Pro 325728.6875 173952.2969 184843.4219 153638.5469
Formylfusarochromanone 71347.60938 60620.08203 128943.4531 84874.79688
Asn/Cys/Tyr 46378.23047 23518.03125 25661.80078 22143.28711
2-(4-sulfophenyl)decane 919520.6875 245506.1094 422252.6875 346467.2813
Palmitoleic acid 552529.4375 281243.2813 766289.4375 553606.8125
Palmitic acid 1488642.625 1762184.625 1699346.75 1552114.75
Triazolam 0 0 0 0
Asn/Asp/Asp/Pro 198106.7344 150813.3281 220489.875 200194.8281
Cys/Asp/Asp/Gly/Asn 70302.42188 58722.23828 0 47295.53516
Asn/Asn/Asp/Pro 81632.46094 65330.84766 105898.4688 57582.67969
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 364762.875 352001.9063 160619.5781 249906.4531
Phytuberin 324303.1563 321110.1563 1068044.5 738632.375
Uridine diphosphate-N-acetylgalactosamine 891115.25 1078830.75 3166013.25 1885693.375
Cys/Gly/His/Ser/Ser 68117.25781 120866.2656 27773.17969 115284.1641
Ala/Cys/Cys/Cys/Glu 164849.3594 300548.4375 150430.3125 359592.5
FA methyl(16:1) 257890.9219 161892.5781 361247.125 232038.9219
Heptadecanoic acid 1728931 1359447.25 2795050.5 2105961.75
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 41748.87109 41544.03516 76086.53906 50965.69531
FA (18:2) 1589515.25 1240193.375 2209923.75 1428015.875
Arg/Val/Gly/Pro 166817.1563 117103.6094 296985.625 163810.4063
9,10-dibromo-stearic acid 74185.5625 80752.96875 133085.5469 101471.8672
Asn/Lys/Met/Cys 75200.67188 63688.66016 0 39632.20703
octadecenoic acid 5706668.5 4309062.5 10469418 7506131.5
Stearic acid 38441840 23287714 40385744 27466580
Sphingosine 1-phosphate 25952.05273 88096.9375 89993.71094 0
Sphinganine 1-phosphate 2192151.5 938393.1875 328566.375 417718.3125
coptisine 1748552.25 1751781.125 1815727.625 1334985.75
Phenolsulfonphthalein 8761735 9065111 7363676 6330583
Tiotropium 91943.55469 90120.51563 94378.92969 68873.78125
Isradipine 378969.7813 787527.625 782625.4375 786868.125
Oxmetidine 15287.4502 52443.03516 39407.33594 16386.75781
Cupreine 0 0 0 0
Hydroxyethylpromethazine 79865.48438 77648.02344 54777.58203 58383.77344
Melatonin glucuronide 52644.03906 38100.63672 62810.22656 35818.14844
Ala/Cys/Cys/His/Thr 55693.15625 81590.875 62276.69531 86654.67188
Tuberculostearic acid 249376.6875 256223.375 315347.6875 268809.3438
Margaroyl-EA 1512798.5 1592157.625 0 1853576.875
LysoPA(16:0) 121678.3359 62954.07813 72074.98438 75190.875
Angustine 118919.4219 210894.9688 155049.7344 122019.0781
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 122614.9922 241606.4844 245634.5625 116910.1641
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 0 54273.78906 115943.4453 76862.22656
Miroestrol 169952.2188 121331.0859 150491.375 165661.5156
deacetylcolchicine 109826.5313 90286.63281 98029.40625 72793.8125
Proteacin 60482.32422 258526.3438 53227.60547 72784.58594
Ala/Asp/Asn/Asn/Pro 64519.92578 57223.36328 96603.625 52025.37891
Arachidic acid 615537.5625 526152.3125 706883.875 740067.5625
Chelirubine 59933.30859 57613.76563 106710.5313 95919.33594
Oxopurpureine 79459.17188 44083.67969 29675.50391 85843.64063
Tetrahydropalmatine 25872.50586 19438.47266 37708.41406 0
Thioridazine 0 0 0 0
Ala/Asp/Gln/Tyr 68229.15625 83828.78125 105277.7578 58321.02734
Cys/Cys/Glu/Met/Met 201360.2969 172730.4219 1290314 239876.0625
19-dimethylarsinoyl-nonadecanoic acid 134534.2969 109776.0469 150603.7656 106727.625
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 11851.23145 25727.67188 66940.35156 22959.54102
FA (22:5) 254950.9688 253147.5 426789.9063 455161.375
Arg/Leu/Lys/Thr 117793.9688 107852.4453 97517.46094 97897.19531
prebassianin A 182381.1719 121508.125 17464.16211 0
Ala/Leu/Trp/Ser 660931.8125 281379.3438 342754.625 403095.0313
Asp/Asp/Lys/Arg/Ser 85511.16406 59010.03516 0 0
LysoPE(18:2) 186362.7031 108653.4219 66685.90625 216235.8438
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione 0 0 52901.52344 0
celesticetin 0 36508.16406 241318.6875 202939.4063
Ile/Met/Thr/Tyr 18225.01367 74310.44531 161537.3281 69414.61719
5beta-Cholane-3alpha,24-diol 44184.09766 83644.51563 210818.3594 73867.85938
1-Oleoylglycerophosphoserine 211257.2656 104079.0313 136645.7813 115577.2813
Glucosylsphingosine 186332.7344 368716.6875 260284 227276.4375
His/His/Lys/Asn/Ser 0 0 0 0
LysoPE(20:5) 62793.56641 47006.30469 117936.3281 52764.42188
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 627064.75 326029.1875 195248.5938 581027.375
12-Hydroxy-12-octadecanoylcarnitine 275673.7188 365132.9063 151048.5625 160089.375
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 128230.125 140869.8125 336873.375 201852.5
Longicaudatin 37342.45313 37239.14844 49488.19922 26892.51172
Gln/Leu/Lys/Tyr 469875.25 416265.0938 439255.75 436692.8438
LysoPS(20:4) 250886.2656 115539.9844 56378.44922 79743.73438
1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine 35402.66406 44022.90234 91653.42188 41297.39063
Cys/Asp/Asp/Glu/Trp 82946.29688 73175.45313 74579.3125 79394.6875
His/His/Pro/Pro/Gln 325503.1563 317443 396119.9375 409984.7813
His/Lys/Met/Pro/Val 387594.0625 391724.2188 316343.4688 272542.6875
Cholesterol sulfate 1068829.5 1244940.875 585842.5 957007.6875
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 75447.6875 75198.25 155078.5781 85338.95313
Sambutoxin 916295.4375 637088 1019225.438 702133.5
Asp/Ile/Ile/Ile/Ile 173876.5313 460159.9688 1119487.125 1160409.375
Ile/Ile/Ile/Gln/Val 523273.625 384589.75 463359.6563 417360.7188
Phe/Gly/Tyr/Tyr 35212.58984 86834.61719 100058.2344 75866.88281
Asp/Glu/Phe/Met/Arg 92882.28906 76902.04688 81010.35156 56657.625
Glu/Ile/Ile/Ile/Ile 1743732.875 1372887.25 1578514 1589056.125
Ile/Ile/Ile/Ile/Gln 722478.125 635893.5 558080.25 561868.5625
PHODiA-PE 109858.8047 65303.34766 532317.0625 181866.7813
Ile/Ile/Ile/Ile/Met 59956.85156 71894.71875 87893.29688 76396.20313
Sulfoacetate 716301.625 740243.5 676802.5625 756612.4375
2-phosphono-3-sulfoproprionate 1417778.25 1434130.875 1239958.25 1449526.625
2-Hydroxyethanesulfonate 54839.03125 94647.71094 270596.8438 122673.0156
Taurine 870045.4375 3455510 3111204.5 1396429.875
Ala/Phe/Tyr/Tyr 145257.7813 120974.5859 71574.35938 0
Glu/Gln/Gln/Arg/Tyr 27401.1582 8903.369141 0 0
Ala/Asp/Asp/Phe/Trp 263896.0313 345427.75 310079.0313 331443.75
Ala/Lys/Lys/Val/Trp 171594.2656 185236.5313 175627.3438 107416.1719
Ile/Arg/Val/Val/Tyr 147079.5156 181473.3594 97001.13281 131856.8281
Asp/Glu/Ile/Lys/Trp 414235.5938 370026.9688 235894.8906 153965.6406
alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man 45908.60547 38174.20703 53836.31641 39890.96875
Ser/Ser/Tyr/Tyr/Tyr 0 36543.38281 185023.0938 158575.625
PA(32:0) 501118.7813 268461.6563 0 243104.8594
PGP(a-29:0) 79526.39844 52282.44922 70632.96094 48801.32422
Phe/Phe/Phe/Pro/Thr 49351.84766 144182.4219 302694.7188 191116.6094
Phe/Phe/Pro/Val/Tyr 204509.9375 103300.1016 72302.30469 37792.01172
PA(34:2) 2748877.75 1570844.25 364289.5625 1307618.375
PA(34:1) 3185958.25 2185589 572418.3125 2569881
Dulcoside A 0 95338.24219 190659.2656 80605.46875
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 33819.51563 30582.5625 43850.51172 28324.79102
PA(36:3) 1141262.75 734390.25 184890.4688 687371.125
PA(36:2) 1352747.125 1015420.625 222229.2188 1123822.25
PE(34:2) 703344.4375 615971.0625 670370.75 747876.8125
PA(36:1) 1099005.5 701029.8125 151453.4063 775738.6875
PE(P-34:1) 165003.2031 134842.9375 90617.45313 131732.1406
PE(34:1) 638360.4375 518504.0625 268149.5938 479936.9063
N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 4487288 3834940.25 2321122.25 3765438.25
Malonic semialdehyde 205278.3594 238215.375 274797.5 194860.2031
3-Phosphonopyruvate 19565.74023 24396.68164 209258.0313 57244.07031
Glyceric acid 81011.84375 70883.3125 83862.125 59358.40625
3-Sulfinoalanine 0 0 54821.44531 56908.26953
Cysteic acid 0 42422.45313 152807.7969 69837.78125
Dihydroxyacetone phosphate 1494359.5 1449167.25 1911504.875 2128024.25
PS(34:1) 1560001.25 786790.8125 566448 1438845.125
PG(34:1) 1225614.75 764345.875 486483.0625 621313.5
PA(38:6) 526269.1875 411649.2188 41285.32813 172571.8281
PA(38:5) 854250.9375 605302.0625 110083.0547 414844
PA(O-38:5) 278769.0625 301724.4688 48186.41797 233472.0313
PE(36:3) 840158.0625 852049.4375 1066659.625 1126048.75
PC(33:2) 371519.6563 472471.3438 391378.25 569324.125
PE(P-36:1) 174785.8125 178958.4219 49505.58594 202895.2031
PE(36:1) 385699 411728.0938 270816.9688 433105.7813
PS(36:4) 818939.5 437171.5 457482.8125 838611.4375
PS(36:3) 1072994.875 513526.25 304985.375 747725.375
PS(36:2) 4185736.5 2079960.75 1217309.5 3291092.25
PG(36:2) 1407313.125 708847.0625 366664.9063 549542.25
PS(36:1) 8326411 4988653 2116557.5 8432480
PG(36:1) 1203216.625 606021.8125 234231.6406 735340.875
PS(O-36:1) 883089.0625 904443.125 1013577.875 629573.625
PG(36:0) 368423.5 421636.9375 173430.6406 448533
PC(35:5) 2206278.25 2157162.25 1990043.375 2324231.25
PE(P-38:4) 696210.125 658396.3125 217970.9844 497113.5
PE(38:4) 1986152.625 1767388.375 1257237.5 1758459.75
PI(34:2) 971040 698698.5 432733.4375 683776.6875
PI(O-34:0) 290684.8125 331175.25 240538.1094 259889.8438
PS(38:6) 677581.3125 494662.5625 289279.5313 545498.375
PS(38:5) 4396302.5 3573482.25 2326611.75 4365368
PG(38:5) 300382.3438 210260.7656 130426.8281 185960.7188
PS(38:4) 42151972 37048692 16912204 41929740
PC(P-36:3) 146692.0625 121735.3594 66732.74219 112058.2656
PE(P-40:7) 465554.0313 442143.7188 185812.7031 353913.2188
PE(P-40:6) 1577977 1286526.625 372174.125 734251.125
PI(36:4) 583163.5 401848 473010.9375 976934.125
PS(39:4) 1396123.625 1018230.5 118397.3984 447530.0625
PE(P-40:4) 433428.125 529584.5 220613.0313 789142.5
PI(36:2) 853478.375 433303.9063 208761.5938 560360.625
PI(36:1) 1220352.125 616668.875 167164.2656 819661.75
SM(d40:1(OH)) 163048.7969 161561.6719 61069.46094 114517.2578
PG(40:10) 300663.0938 330995.3438 51182.4375 487309.2188
PS(40:8) 298911.8125 252327.5156 265356.4063 317482.25
PS(40:5) 10647401 9695460 3484650.25 9698647
PS(40:4) 4086942.75 4384630 1639453.75 6251317
PI(38:5) 346686.4375 283839.5 224444.5938 529276.125
PI(38:4) 1619876.125 1419522.375 999520.5625 2979734.75
PIP(38:4) 124157.1172 296443.4688 0 388317.7188
SM(d42:1(OH)) 965780.0625 1072171.625 699516.375 1061054.125
PS(O-42:6) 148207.7188 128849.3828 117868.8125 102973.5313
(2R*,3R*)-1,2,3-Butanetriol 42512.05859 210985.1719 162189.8438 318987.9063
Uracil 134167.2031 373310.9375 1186326.125 853947
Fumaric acid 75284.66406 214025.2969 677352.4375 463583.5
5-Aminoimidazole-4-carboxamide 0 15810.71094 42209.33594 0
Allantoin 13371.97559 38771.83203 85636.0625 16724.75391
2-Ketobutyric acid 310088.0625 762798.625 740506.3125 320815.0313
Methylselenopyruvate 89318.76563 97297.19531 73619.10938 99344.03125
Succinic acid 147059.4375 135491.2813 239706.0156 151858.5469
Malic acid 6499681.5 6915474.5 8017807 4041646.5
Tartaric acid 214059.6563 204832.6094 195983.7813 195647.6875
Aspartic acid 5482587.5 21084048 62933760 43153724
Asparagine 17506042 11984321 16350218 13239441
Erythronic acid 1091412.5 2135128.5 2849145.25 1279396.375
Erythrose 4-phosphate 146803.4531 96118.61719 1118566.5 122369.0469
3-Phospho-D-erythronate 63253.39844 94698.48438 120782.375 93630.74219
DGCC(40:10) 488790.5938 478250.6875 444178.6875 310599.5313
Trihexosylceramide (d18:1/16:0) 107561.8672 92512.55469 0 180793.7344
Arabinose 110696.4375 266195.4375 418044.0625 159152.4844
Arabinonate 752015.25 1272903.25 929737.3125 452914.3125
Deoxyribose 5-phosphate 0 0 0 0
Ribose 5-phosphate 367863.125 295528.8438 494823.5625 491716.9375
2-C-Methyl-D-erythritol 4-phosphate 143992.9844 299756.0938 818535.5625 111665.0781
Ribitol 5-phosphate 18844.35352 64272.99609 88395.74219 36624.76563
Imidazole-4-acetaldehyde 94101.78125 70376.16406 79560.15625 37127.07031
Imidazoleacetic acid 84064.32813 77583.41406 88703.49219 64965.48047
4,5-Dihydroorotic acid 81052.52344 36390.625 53330.34766 44909.66797
5-ureidoimidazole-4-carboxylate 0 0 193581.375 0
2-Hydroxy-2,4-pentadienoate 267143.5 987084.75 932854.3125 380919.2188
2,5-Dioxopentanoate 82167.47656 90019.05469 118656.5469 71083.53125
1-Pyrroline-5-carboxylic acid 12290.73145 41136.19531 161135.8594 15968.92578
3,4-Dehydrothiomorpholine-3-carboxylate 0 15497.04102 286060.375 0
A-Ketoglutaric acid oxime 52048.32031 29906.125 179548.8281 55541.83203
Ureidosuccinic acid 1154733.125 403234.5938 710935.5 1277004.625
4-Hydroxy-2-oxopentanoate 49136.25 53286.73828 64468.46875 52747.98828
2-Dehydro-D-xylonate 39127.96094 49874.07422 51732.36719 18258.33008
4-Hydroxy-L-glutamic acid 18518.41797 24559.67383 87106.84375 48023.51563
arabino-1,4-lactone 5-phosphate 7749.037109 42107.97656 47782.58984 13305.80371
Trihexosylceramide (d18:1/24:1) 169489.5781 118626.2656 0 251403.6719
Ganglioside GA1 (d18:1/22:0) 660082.4375 600939 0 676259.875
Ganglioside GA1 (d18:1/24:1) 163853.2969 195942.2188 52123.66797 174257.6094
Asp/Gly 232949.25 92766.14063 100949.8047 137929.9531
2-Aceto-2-hydroxybutanoic acid 266623.875 254280.1875 273456.4375 259627.25
3,3'-Thiobispropanoic acid 153122.0781 156503.5625 296751.2188 0
Gluconolactone 3872122 4689528.5 5066597 3679040.75
Glucuronic acid 675630.9375 634167.4375 789000.5 550867.5
Ala/Ala 488627.5625 296054.0313 287847.6875 239005.9063
Thr/Gly 503509.75 312036.9375 367778 300154.1875
4-Hydroxyhexan-3-one 578799.25 330699.7188 2366619 1006722.313
Rhamnose 84607.32813 117187.625 126099.2734 90922.72656
1-thio-beta-D-glucose 396700.1563 391536 632327.3125 497192.9688
Fructose 2698400.25 1688349.375 1918301.5 1791553.625
Gluconic acid 3216940.5 4680682 4398257.5 2798014
Glucosamine 206066.4063 197358.5156 71708.77344 62145.07031
Fucose 1-phosphate 44488.86719 39672.10547 13487.44043 45277.78125
glycerophosphoserine 87083.03906 42686.10156 94257.64063 68149.67969
beta-D-Fructose 1,6-bisphosphate 19617.51758 24825.27539 26669.54883 69360.35938
Glycerophosphoglycerol 70696.88281 272426.8438 666848.1875 76733.85938
Urocanic acid 486172.7813 430534.7188 358641.5625 248950.2031
cis-Aconitic acid 65325.25 126162.4297 104853.2266 37097.23828
Hydantoin-5-propionic acid 454505.3438 321154.75 436784.0625 321918.4375
Garcinia acid 128361.4922 746788.625 864639.75 281565
N-Acetyl-L-aspartic acid 68380.74219 92120.09375 120228.75 71434.17969
Cysteinosuccinic acid 152414.1094 194945.4531 26053.76563 100197.8125
gamma-Glutamylglycine 165544.9688 104975.3594 107195.6719 69017.44531
Asp/Ser 588742.9375 245007.1563 345692.4375 334613.9063
Asn/Ser 105013.3047 45969.41797 56471.98438 47335.77734
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 67696.79688 46527.3125 113276.8438 128141.6641
alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 210701.0156 216264.9375 182410.75 185500.7188
PE 60346.42969 56398.76953 31105.51953 21703.36914
Bornesitol 49433.65234 48525.09766 21312.18359 15322.70117
altro-D-manno-Heptose 48952.25391 63090.21094 98882.01563 69002.75781
2,3,4,5,6,7-Hexahydroxyheptanoic acid 79161.54688 86102.61719 233442.1094 135858.5469
2,3,5-Trihydroxytoluene 81981.60156 50945.42188 96114.61719 76565.82813
Tetrahydrodipicolinate 143317.1563 145397.5 250781.7344 154099.3594
2'-hydroxypyridoxol 43574.05859 28967.86914 54072.96484 119041.1484
Pyridoxine 5'-phosphate 216553.1406 217438.2813 251088.2188 161747.7969
Nalpha,Nalpha-Dimethyl-L-histidine 87295.75781 84549.10156 63592.39844 43618.89844
Ala/Glu 942240.1875 614943.9375 693436.0625 450451.9688
Glu/Ser 345342.7188 152501.5781 268101.4375 184014.1094
Ala/Gly/Ser 623742.75 225930.6719 287983.375 265190.375
N-Acetylleucine 39868.52344 39054.18359 19959.35156 20740.28125
2-{[1-(R)-Carboxyethyl]amino}pentanoate 74698.51563 44783.52734 72874.02344 37170.75
N-Acetyl-D-glucosaminate 446147.9375 376385.6875 1255147.375 352070.6875
N5-(L-1-Carboxyethyl)-L-ornithine 188645.25 98636.85156 143144.8906 125642.4766
glycero-L-galacto-Octulose 202779.1563 152946.7344 203890.3438 115967.9297
N-Ethylglycocyamine 153176.9219 128638.1875 151728.3125 115370.625
N-acetyl -D- glucosaminitol 204822.0469 747082.625 1249189.125 944292.3125
N-Gluconyl ethanolamine phosphate 74307.53125 125449.9922 144782.5469 100916.7656
4-Pyridoxolactone 131108.7188 127143.6875 210981.4531 171046.9531
Thiolutin 55365.43359 64600.83984 71801.51563 99193.875
4-Pyridoxic acid 311489.7813 155603.4063 238995.5313 286452.8125
Clavulanate 119607.8906 51538.87891 156131.6094 147239.7344
N,N-Dihydroxy-L-tyrosine 172254.125 105152.0156 142930.7188 124036.5
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 139439.4688 89268.50781 278576.4688 132535.875
Pseudouridine 74329.75 61377.84766 104101.0703 50685.66016
Pyrimidine 5'-deoxynucleotide 80258.125 211789.8906 79390.29688 63090.75
Ala/Asp/Gly 112686.1328 73525.61719 128098.0625 54382.28125
AICAR 160409.2656 110971.8203 161944.3281 122143.7109
Lomustine 803634.3125 734508.9375 606045.4375 373095.125
glucosylglycerate 329161.0313 312471.5625 672679.1875 370599.75
FA methyl(8:0) 1017599.938 775276.125 744451.625 623545.875
Galactosylglycerol 1075780.375 1023674.625 831976.0625 521959.4375
erythro-L-galacto-Nonulose 144232.8906 130495.7031 183161.2813 144907.8125
beta-D-galactopyranosyl trimethylammonium bromide 336838.0625 302795.3125 462436.8438 362898.5625
3-Methyleneoxindole 38294.94922 26579.99219 93620.42969 32062.08008
Monomethyl sulfate 64825.53906 36936.24609 88734.86719 12644.51465
Hydroxymethylphosphonate 345454.1875 200289.2969 457976.5625 256781.6563
Hydrogen phosphate 13854637 14981243 22273662 13751189
Phosphoramidate 251064.2656 375461.5 487004.375 499038.5313
selenium dioxide 419798.4375 421081.8438 568926.125 633598.625
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
Hydroxyphenylacetylglycine 7.807023391 209.0688369 C05596 HMDB00735_HMDB0000735 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N
4-Amino-4-deoxychorismate 12.73070659 225.063711 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N
Orotidine 11.8593 288.0595632 C01103 HMDB0000788_HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
Bis(4-isothiocyanatobutyl) disulfide 15.37617286 327.9964341 0 HMDB0034890 0 WRUFJWLVOQYPJF-UHFFFAOYSA-N
sulfoglutathione 18.41208867 387.0409977 0 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-N
2-Amino-9,10-epoxy-8-oxodecanoic acid 12.70206852 215.1156662 C12027 0 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N
Glu/Val 11.19860561 246.121669 0 HMDB0028832 0 SITLTJHOQZFJGG-XPUUQOCRSA-N
Asn/Cys/Cys 14.3541957 338.0710775 0 0 0 RFLVTVBAESPKKR-ZLUOBGJFSA-N
Xylobiose 13.73042742 282.0953236 C01630 HMDB0029894 0 LGQKSQQRKHFMLI-BIDIDBDVSA-N
Ile/Asn 8.862699505 245.1373245 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
1-deoxy-1-morpholino-D-fructose 11.82078282 249.1214168 0 0 0 WEFIJUJCAJBJLB-IMSYWVGJSA-N
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 11.04278466 265.1163352 0 HMDB0038663 0 HUEOABWGBTXQNF-SFKDOBOXSA-N
N-(1-Deoxy-1-fructosyl)threonine 14.31792412 327.1166303 0 HMDB0037843 0 JUBGLICOZRKBCO-KNWYLTHMSA-N
Val/Val 7.80893037 216.1470678 0 HMDB0029140 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N
Oxidized Photinus luciferin 12.55626799 249.9865708 C03797 0 0 CRRXQSRRFHPIFR-KTKRTIGZSA-N
xanthurenic acid 8-O-sulfate 12.14775566 330.9993646 0 HMDB0059741 0 FNGKEPQCRRMUOC-UHFFFAOYSA-N
aminopyrrolnitrin 13.25180134 226.0063704 0 0 0 RWAXAHFFXZKMPA-UHFFFAOYSA-N
nicotine blue leuco form 22.0638544 252.0380659 0 0 0 NBIHFUSWKJIAKM-UHFFFAOYSA-N
Bendiocarb 4.595297738 223.0843019 C14433 0 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 7.800100806 239.079518 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
Phe/Gly 7.827710732 222.1000909 0 HMDB0028995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.487076044 225.1001329 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N
Methocarbamol 7.822224827 241.094969 0 HMDB0014567 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.76780052 327.072205 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N
N-Acetylneuraminic acid 13.01561558 309.1062458 C00270_C19910 HMDB00230_HMDB0000230 0 SQVRNKJHWKZAKO-PFQGKNLYSA-N
CMP-2-aminoethylphosphonate 15.02401315 430.0656474 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
Met/Cys/Cys 17.5602394 355.0686617 0 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N
N-Nonanoylglycine 7.809836457 215.1520385 0 HMDB0013279_HMDB13279 0 JXDFEUKNHBHUCP-UHFFFAOYSA-N
Lys/Val 13.7705255 245.1738981 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N
Bergaptol 14.98185987 202.0266351 C00758 HMDB0013679 0 GIJHDGJRTUSBJR-UHFFFAOYSA-N
Indoleacrylic acid 8.799807296 187.063293 0 HMDB0000734_HMDB00734 0 SXOUIMVOMIGLHO-AATRIKPKSA-N
Indolepyruvate 8.948229588 203.0580376 C00331 HMDB0060484 0 RSTKLPZEZYGQPY-UHFFFAOYSA-N
6-Methoxy-3-(2-thiazolyl)-1H-indole 15.00217679 230.051485 0 HMDB0038632 0 FGXYYCWDPYDAOS-UHFFFAOYSA-N
1-Methoxyspirobrassinin 14.6894079 280.0342366 0 HMDB0034303 0 HXTLALYTXJCGLD-UHFFFAOYSA-N
Pyrogallol-2-O-glucuronide 15.05672086 302.0633808 0 HMDB0060017_HMDB0125511 0 SOHXEAWMMVSJFL-COGRHJPHSA-N
Quinalphos 4.104281649 298.0545374 C11030 0 0 JYQUHIFYBATCCY-UHFFFAOYSA-N
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.719422855 269.0901687 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N
Phe/Ala 7.832114834 236.1159402 0 HMDB0028988 0 MIDZLCFIAINOQN-UHFFFAOYSA-N
5-methoxycarbonylmethyluridine 7.83976682 352.0671287 0 0 0 YIZYCHKPHCPKHZ-PNHWDRBUSA-N
N-D-Glucosylarylamine 7.801110758 255.1105981 C03142 0 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N
Glu/Gly/Val 12.34765215 303.1431985 0 0 0 HILMIYALTUQTRC-XVKPBYJWSA-N
Avenic acid A 15.03466562 322.1376623 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N
Alpha-Lactose 15.22634612 342.1161183 C06373_C00243_C00760 HMDB0033368_HMDB00186_HMDB0029902_HMDB0000186 0 GUBGYTABKSRVRQ-WFVLMXAXSA-N
melibionate 12.35105023 358.111703 0 0 0 MUUBPEHTAPZMCA-UHFFFAOYSA-N
Lactosamine 14.29299464 387.1377982 C00203 HMDB0006591_HMDB06591 0 LAVNEPYDFKGEOD-JVCRWLNRSA-N
(2S,3R,-2-amino-4-dodecene-1,3-diol 4.767701391 215.188429 0 0 0 NCNKWPUJUUMFNR-VDTGWRSZSA-O
Galactinoldihydrate 14.02576962 378.1378041 0 HMDB11739 0 HGCURVXTXVAIIR-XIENVMDPSA-N
dodecyl sulfate 3.803439611 266.1552099 0 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N
5'-Hydroxylornoxicam 8.786093226 386.9759694 0 HMDB0013991 0 NQOMZUZLRFQVLR-UHFFFAOYSA-N
[2-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butoxy]sulfonic acid 14.34558126 360.0522738 0 HMDB0130068 0 HQAVDPSDESVVEZ-UHFFFAOYSA-N
Acetyl-N-formyl-5-methoxykynurenamine 4.846627623 264.1111485 C05642 HMDB0004259_HMDB04259 0 JYWNYMJKURVPFH-UHFFFAOYSA-N
dithiolgliotoxin 13.79151117 364.0314354 0 0 0 XKTXYYQCJXOOPZ-HIAZDOBYSA-N
Phe/Asp 10.75494145 280.1061044 0 HMDB00706_HMDB0028991 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N
Phe/Thr 7.837548293 266.1268098 0 HMDB0029005 0 NYQBYASWHVRESG-UHFFFAOYSA-N
Asp/Asp/Pro 16.30556667 381.0937071 0 0 0 LKIYSIYBKYLKPU-FXQIFTODSA-N
Ala/Ala/Asp/Ser 14.15735368 362.1429962 0 0 0 WSEKOWVLSXZLPQ-XAMCCFCMSA-N
Glu/Ser/Val 11.11554605 333.153893 0 0 0 DMYACXMQUABZIQ-NRPADANISA-N
Ile/Gly/Val 7.849777655 287.1844845 0 0 0 VOBYAKCXGQQFLR-LSJOCFKGSA-N
{[-2-(phenylmethylidene)heptyl]oxy}sulfonic acid 11.54470664 320.0847253 0 HMDB0126522 0 HJQOWDXPUKCNLY-KAMYIIQDSA-N
Dide-O-methylsimmondsin 13.88624084 347.1215637 0 HMDB0041207 0 MRQYIJOEUFLPMV-KTAJNNJTSA-N
Nitrendipine 4.629748332 382.114165 C07713 HMDB0015187 0 PVHUJELLJLJGLN-UHFFFAOYSA-N
6-Heptenyl glucosinolate 14.78194088 415.0975885 0 HMDB0038425 0 YCWIQCABRUTWQD-XNTDXEJSSA-N
2-methyl-tridecanedioic acid 4.214963922 258.183251 0 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 14.99645268 320.0345179 0 HMDB0135412 0 NBIIOVFNJQYTKU-SOFGYWHQSA-N
ancymidol 4.76263016 256.1213064 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N
Ala/Ala/Tyr 7.917592545 323.1480361 0 0 0 UGLPMYSCWHTZQU-AUTRQRHGSA-N
2-(glutathion-S-yl)-2-methylbut-3-enoate 14.89097761 451.1264154 0 0 0 GPWMCZLMCJWORL-KZGJKODISA-L
Adenosine diphosphate ribose 14.40713361 559.0719395 C00301 HMDB01178_HMDB0001178 0 SRNWOUGRCWSEMX-UHFFFAOYSA-N
Glu/Met/Pro 11.58606814 421.1519855 0 0 0 UMHRCVCZUPBBQW-DCAQKATOSA-N
Cys/Cys/Ser/Ser/Ser 14.35120076 485.1240678 0 0 0 ZUYOXFKXUWGICA-WYCDGMCDSA-N
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 13.84357754 393.1668783 0 0 0 CNDQGYUQXKARBT-DLOVCJGASA-L
hydrogen trioxo[3-(1-chromen-1-ylium-2-yl)phenoxy]--sulfanuide 12.15175837 301.0162639 0 HMDB0133419 0 AQMPLDSBAHOUBQ-UHFFFAOYSA-O
Flunitrazepam 12.61019033 313.0865518 0 HMDB0015510 0 PPTYJKAXVCCBDU-UHFFFAOYSA-N
N-Butyl-beta-carboline-3-carboxylate 4.816384121 314.126643 C13805 0 0 WGNGIELOOKACSB-UHFFFAOYSA-N
[1-(4-methoxyphenyl)-3-phenylpropoxy]sulfonic acid 14.98943436 322.0873127 0 HMDB0135641 0 GXXXRNMNDDPFPD-UHFFFAOYSA-N
Trp/Pro 8.361438075 301.1426244 0 HMDB0029091 0 DXYQIGZZWYBXSD-UHFFFAOYSA-N
Formylfusarochromanone 22.06493553 320.1374491 0 HMDB0038970 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N
Asn/Cys/Tyr 11.48199391 444.1320987 0 0 0 CZIXHXIJJZLYRJ-SRVKXCTJSA-N
2-(4-sulfophenyl)decane 3.824165204 298.1603193 0 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M
Palmitoleic acid 3.956707248 254.2248094 C08362 HMDB12328_HMDB0003229_HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N
Palmitic acid 7.746856056 256.2403425 C00249 HMDB0000220_HMDB00220 LMFA01010046_LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N
Triazolam 15.82099684 378.0200499 0 HMDB0015034 0 JOFWLTCLBGQGBO-UHFFFAOYSA-N
Asn/Asp/Asp/Pro 14.37056525 459.1593063 0 0 0 IAHISJYNLNPZSB-XKNYDFJKSA-N
Cys/Asp/Asp/Gly/Asn 12.93695246 522.1395121 0 0 0 JHKIQMJFWOXNBV-JBDRJPRFSA-N
Asn/Asn/Asp/Pro 14.90206832 458.1751562 0 0 0 IOHBQIZVVNDZNI-XKNYDFJKSA-N
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 4.025837741 278.1884518 C10482 HMDB0030801 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N
Phytuberin 4.060245658 294.1834857 C09709 HMDB0035754 0 YARAJYKHRCCDLG-UHFFFAOYSA-N
Uridine diphosphate-N-acetylgalactosamine 14.68167528 607.081958 C00203_C01170 HMDB0060522_HMDB0000304_HMDB0013112_HMDB00304_HMDB13112_HMDB0062760 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N
Cys/Gly/His/Ser/Ser 13.9628964 489.1632002 0 0 0 QPQBWUIPPAMWPF-BJDJZHNGSA-N
Ala/Cys/Cys/Cys/Glu 13.91515342 527.1164492 0 0 0 BOSXZUWRRNJFJR-QHZLYTNSSA-N
FA methyl(16:1) 3.963447353 268.2404855 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N
Heptadecanoic acid 3.922623679 270.2560685 0 HMDB0002259_HMDB02259 LMFA01010048_LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 9.10110317 339.0506154 0 HMDB0124734 0 BYRTVMYIEGNDKQ-UHFFFAOYSA-O
FA (18:2) 3.921173685 280.2404189 0 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N
Arg/Val/Gly/Pro 13.81991949 427.25326 0 0 0 QJXAFOSKZHOIGH-OBJOEFQTSA-N
9,10-dibromo-stearic acid 15.91989205 440.0934445 0 0 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N
Asn/Lys/Met/Cys 14.75409922 494.1993562 0 0 0 XVNLRDMIOXSHHD-CYDGBPFRSA-N
octadecenoic acid 3.911340339 282.2560463 0 HMDB0062242 LMFA01030078_LMFA01030071_LMFA01030291_LMFA01030292_LMFA01030061_LMFA01030295_LMFA01030069_LMFA01030296_LMFA01031090_LMFA01030079_LMFA01030294_LMFA01030080_LMFA01030081_LMFA01030074_LMFA01030075_LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N
Stearic acid 3.900071514 284.2716417 C01530 HMDB0000827_HMDB00827 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N
Sphingosine 1-phosphate 4.833965884 379.2487836 C06124 HMDB0000277_HMDB00277 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N
Sphinganine 1-phosphate 7.829331486 381.2646822 C01120 HMDB0001383_HMDB01383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N
coptisine 12.91434544 319.0838792 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N
Phenolsulfonphthalein 7.795346279 354.0562529 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
Tiotropium 4.030644379 390.0838151 0 HMDB0015479 0 LERNTVKEWCAPOY-KYQOMENCSA-N
Isradipine 13.92592087 371.1475844 0 HMDB0014415 0 HMJIYCCIJYRONP-UHFFFAOYSA-N
Oxmetidine 12.1980747 399.1376391 C11803 HMDB0041970 0 YTBDPHYVGACIPC-UHFFFAOYSA-N
Cupreine 6.390936584 356.1738108 C06530 0 0 VJFMSYZSFUWQPZ-BPBOJLQBSA-N
Hydroxyethylpromethazine 14.78374358 363.1296745 0 HMDB0240229 0 PDSVTRQOBUIQBQ-UHFFFAOYSA-N
Melatonin glucuronide 23.90156628 408.1523447 0 HMDB0060830 0 GXNGLFUTEZJKRQ-UHFFFAOYSA-N
Ala/Cys/Cys/His/Thr 14.13197949 569.1505403 0 0 0 ROJMNRGBVTWSGV-RUOLTODNSA-N
Tuberculostearic acid 3.894181164 298.2872509 C16794 HMDB04085_HMDB0004085 LMFA01020269_LMFA01020015_LMFA01020396 BEOUGZFCUMNGOU-UHFFFAOYSA-N
Margaroyl-EA 3.864629886 313.297783 0 0 LMFA08040049 GCCFMSAXQJECNH-UHFFFAOYSA-N
LysoPA(16:0) 7.811689092 410.2432296 C00416_C04036 HMDB0007849_HMDB0007853_HMDB07849_HMDB07853 LMGP10050006_LMGP10050042_LMGP10050041 YNDYKPRNFWPPFU-UHFFFAOYSA-N
Angustine 11.04282307 349.0984952 C09032 0 0 FACXQEOSOVJIPD-UHFFFAOYSA-N
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 14.68028101 352.0771442 C19562 HMDB0060420 0 WYUDBEMLROEPHR-UHFFFAOYSA-N
6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 15.05377061 518.0468238 0 HMDB0133388 0 ZPGCONCPIPNNOE-UHFFFAOYSA-N
Miroestrol 14.34926606 358.1411801 C08831 0 0 RJKLDOLOCIQYFS-LGWSCOPASA-N
deacetylcolchicine 14.97197745 357.1570934 C16712 0 0 AXGMAUGTYXHCAX-UHFFFAOYSA-N
Proteacin 14.17747937 509.1292708 C08339 0 0 RJPLGQRRNXUSQI-UUGBRMIUSA-N
Ala/Asp/Asn/Asn/Pro 14.9126222 529.2124359 0 0 0 FOOLPAONZDGGNW-HTFCKZLJSA-N
Arachidic acid 3.867625619 312.3031083 C06425 HMDB0002212_HMDB02212 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N
Chelirubine 12.28589535 361.0945469 C06327 0 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N
Oxopurpureine 14.84038463 381.1205082 0 HMDB0033522 0 AZTLZBDEFBJZQG-UHFFFAOYSA-N
Tetrahydropalmatine 11.23177667 355.1775793 C02890 0 0 AEQDJSLRWYMAQI-KRWDZBQOSA-N
Thioridazine 4.786258443 370.1527684 0 HMDB0014817 0 KLBQZWRITKRQQV-UHFFFAOYSA-N
Ala/Asp/Gln/Tyr 12.45826057 495.1970772 0 0 0 BWFPLFQGDQLDQD-HJPIBITLSA-N
Cys/Cys/Glu/Met/Met 17.00492737 615.1527882 0 0 0 FCAIQACVVYBWRS-YTFOTSKYSA-N
19-dimethylarsinoyl-nonadecanoic acid 21.35222575 418.2431111 0 0 LMFA00000039 DQMMGFZOXXMBBB-UHFFFAOYSA-N
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 16.67878573 524.0619051 0 HMDB0127334 0 PTYYTRCNRAWUSQ-UHFFFAOYSA-N
FA (22:5) 3.874702906 330.2561713 0 HMDB13123 LMFA01030182 AVKOENOBFIYBSA-GUTOPQIJSA-N
Arg/Leu/Lys/Thr 14.94488139 516.3391044 0 0 0 NDSWIDKOVPVKRS-XAJHFOFHSA-N
prebassianin A 10.69419657 381.1933637 0 0 0 HXKIGJBVAYEOHS-ZDNNFFFZSA-M
Ala/Leu/Trp/Ser 7.829238383 475.2422374 0 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N
Asp/Asp/Lys/Arg/Ser 10.63955704 619.2926775 0 0 0 RWFPEJYRUIQRDU-YTFOTSKYSA-N
LysoPE(18:2) 7.811784196 477.2854397 0 HMDB11477_HMDB11507_HMDB0011477_HMDB0011507 LMGP02050011_LMGP02050041 DBHKHNGBVGWQJE-USWSLJGRSA-N
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione 14.79550699 448.0795212 0 HMDB0037323 0 WNBLZPGLZHQKPS-UHFFFAOYSA-N
celesticetin 14.62181668 528.2142377 0 0 0 VMSQKUCYEMOKMM-PBZRRIJCSA-O
Ile/Met/Thr/Tyr 14.61452026 526.2462282 0 0 0 IVYROLTWDQXMDS-XTUUMGGZSA-N
5beta-Cholane-3alpha,24-diol 3.881527092 408.3243413 0 0 LMST04010316 ACKIMFUPMAASSZ-UHFFFAOYSA-N
1-Oleoylglycerophosphoserine 4.266993525 523.2915701 0 HMDB0061694 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N
Glucosylsphingosine 7.798901664 461.3353203 C03108 HMDB0000596_HMDB00596 LMSP05010031 HHJTWTPUPVQKNA-KEVGHMQTSA-N
His/His/Lys/Asn/Ser 4.271015144 621.2989455 0 0 0 CLFWQWWIRFVLSI-VMXHOPILSA-N
LysoPE(20:5) 4.679512833 499.2704125 0 HMDB0011519_HMDB11519_HMDB0011489_HMDB11489 LMGP02050053_LMGP02050027 KCWGBXXAJHVZNN-KOYQJJOGSA-N
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 7.834300261 490.3127945 0 0 LMFA13030011 XHNBTUJCLWCVLZ-WAJLVERESA-N
12-Hydroxy-12-octadecanoylcarnitine 7.778796526 489.3664744 0 HMDB0013154_HMDB13154 LMFA07070028 QAIWREXEZLJMTC-UHFFFAOYSA-N
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 4.720070427 541.3385038 0 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N
Longicaudatin 11.60774124 446.1355449 0 0 LMPK12120479 DDPIFFIZEVATBM-UHFFFAOYSA-N
Gln/Leu/Lys/Tyr 16.05198093 550.310654 0 0 0 UMHFMBFYXQGJPP-TUFLPTIASA-N
LysoPS(20:4) 7.812919653 545.2756678 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N
1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine 4.676090851 555.3546799 0 0 LMGP03060018 PMNIPCXKCBLOJO-PPCJQXESSA-N
Cys/Asp/Asp/Glu/Trp 14.95878729 666.1952676 0 0 0 DNXSBAIBKPKKHA-GBBGEASQSA-N
His/His/Pro/Pro/Gln 28.58871982 614.2936305 0 0 0 BDHCFEZNQGXNRZ-SXYSDOLCSA-N
His/Lys/Met/Pro/Val 10.12409342 610.3250152 0 0 0 CVBAHFFCFICZNX-YFNVTMOMSA-N
Cholesterol sulfate 3.750434351 466.3120409 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 4.677459963 569.3699144 0 0 LMGP03060019 ATNQRUHZINXRNA-ITNFAHLUSA-N
Sambutoxin 4.775718828 453.2867274 0 HMDB0041085 0 FVYDVAOTXPELMH-HMMYKYKNSA-N
Asp/Ile/Ile/Ile/Ile 14.62988546 585.3741032 0 0 0 OKAHFQLPVLQHHJ-UPBZFLHXSA-N
Ile/Ile/Ile/Gln/Val 15.16502535 584.3902351 0 0 0 XNPJSHAQSRJTDC-PRJJBSRESA-N
Phe/Gly/Tyr/Tyr 14.61057229 548.2278474 0 0 0 JEPZVVYATWEFIP-SDHOMARFSA-N
Asp/Glu/Phe/Met/Arg 14.59847417 696.2910737 0 0 0 OTQVDGDVKFZZIR-SXYSDOLCSA-N
Glu/Ile/Ile/Ile/Ile 14.32141122 599.390367 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N
Ile/Ile/Ile/Ile/Gln 14.9702034 598.4046526 0 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N
PHODiA-PE 4.012871769 623.3436032 0 0 LMGP20020021 GHAGXTIPRXJPAN-MDRDBUOMSA-N
Ile/Ile/Ile/Ile/Met 11.5438386 601.3877373 0 0 0 DWNQCNZKLBVQOA-WIKDVRPQSA-N
Sulfoacetate 15.46815867 175.9542272 C14179 0 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N
2-phosphono-3-sulfoproprionate 15.72439486 255.9207691 0 0 0 VBVRZFXJOVCTGU-UHFFFAOYSA-N
2-Hydroxyethanesulfonate 10.22201416 125.9986969 C05123 HMDB0003903_HMDB03903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
Taurine 14.7244617 125.0146204 C00245 HMDB0000251_HMDB00251 0 XOAAWQZATWQOTB-UHFFFAOYSA-N
Ala/Phe/Tyr/Tyr 14.5230602 562.2430899 0 0 0 KTLPYCRHMZMJSV-UZTPZCRESA-N
Glu/Gln/Gln/Arg/Tyr 8.877452117 722.3350239 0 0 0 WIGPLZIZPYSULQ-SXYSDOLCSA-N
Ala/Asp/Asp/Phe/Trp 28.5490756 652.2496548 0 0 0 YFQXIDSTKLYJPB-AGIBEUSCSA-N
Ala/Lys/Lys/Val/Trp 11.57569838 630.3844027 0 0 0 PJFUMZMTIYNQFP-YPOOPGCJSA-N
Ile/Arg/Val/Val/Tyr 13.14531394 648.3950356 0 0 0 WTBFAZSBXQSSBQ-LHOYKQQOSA-N
Asp/Glu/Ile/Lys/Trp 4.819107165 689.33868 0 0 0 LRWDTNODQNWWKN-XBMFTUMQSA-N
alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man 17.38996776 869.3028922 C04923 0 0 JMTBNWRTXSLTIC-CDJUDSBSSA-N
Ser/Ser/Tyr/Tyr/Tyr 14.62597851 681.2651006 0 0 0 YWPMJVIPHJNKRJ-XLIKFSOKSA-N
PA(32:0) 3.799156481 648.4732679 C00416 HMDB0115710_HMDB0115237_HMDB0115806_HMDB00674_HMDB0114873_HMDB0114777_HMDB0115621_HMDB0115932_HMDB0115848_HMDB0115696_HMDB0115634_HMDB0000674_HMDB0115890_HMDB0115789_HMDB0115059_HMDB0115831 LMGP10010871_LMGP10010897_LMGP10010889_LMGP10010930_LMGP10010941_LMGP10010936_LMGP10010027_LMGP10010917_LMGP10010866_LMGP10010012 OFTQLDAAJRJUBV-MGBGTMOVSA-N
PGP(a-29:0) 12.10931644 760.4295207 0 HMDB0116522 0 GDXALHUPZNJFSO-ADIDXWPESA-N
Phe/Phe/Phe/Pro/Thr 14.61114382 657.3152502 0 0 0 RPZZAKSAVYWKBA-GYRZJGLGSA-N
Phe/Phe/Pro/Val/Tyr 14.53553456 671.3314755 0 0 0 TYRGNUHGVILLGW-XDIGFQIYSA-N
PA(34:2) 3.771345692 672.4735798 C00416 HMDB0114925_HMDB0115504_HMDB0114900_HMDB0007860_HMDB07860_HMDB0115092_HMDB0114949_HMDB0115532 LMGP10010558_LMGP10010101_LMGP10010230_LMGP10010903_LMGP10010892_LMGP10010877_LMGP10010177_LMGP10010023_LMGP10010483_LMGP10010284_LMGP10010064_LMGP10010529_LMGP10010126_LMGP10010755_LMGP10010881 BVUVPMXWNQLWSZ-VCEJZXRASA-N
PA(34:1) 3.766568547 674.4885859 C00416_C13889 HMDB0115062_HMDB07859_HMDB0115091_HMDB0114877_HMDB0114924_HMDB0031130_HMDB07858_HMDB0007859_HMDB0007858_HMDB0114899 LMGP10010176_LMGP10010455_LMGP10010147_LMGP10010887_LMGP10010254_LMGP10010032_LMGP10010509_LMGP10010018_LMGP10010100_LMGP10010528_LMGP10010063_LMGP10010482_LMGP10010209_LMGP10010125_LMGP10010724_LMGP10010007_LMGP10010229_LMGP10010964 LCTKESRXOZSUCR-XHYHITGYSA-N
Dulcoside A 14.61189616 788.3852162 0 HMDB0036708 0 CANAPGLEBDTCAF-UHFFFAOYSA-N
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 18.72845971 1031.356799 0 0 0 PEUZRRLTMGKWMA-DWMVHJGWSA-N
PA(36:3) 3.763391938 698.4884164 0 HMDB0115536_HMDB0114902_HMDB0114840_HMDB0114978_HMDB0114805_HMDB0114879_HMDB0114927_HMDB0115297_HMDB0115005_HMDB0115564_HMDB0114952_HMDB0115121_HMDB0115511_HMDB0114953_HMDB0115512_HMDB0114878 LMGP10010905_LMGP10010488_LMGP10010314_LMGP10010293_LMGP10010375_LMGP10010961_LMGP10010405_LMGP10010563_LMGP10010348_LMGP10010313_LMGP10010593_LMGP10010134_LMGP10010758_LMGP10010216 FIJDZRJJPLMKEQ-VCAYUJMESA-N
PA(36:2) 3.747149449 700.5039411 C00416 HMDB0116699_HMDB07863_HMDB0007863_HMDB0007862_HMDB07861_HMDB0007861_HMDB0115095_HMDB0115296_HMDB0115271_HMDB07862_HMDB07864_HMDB07865_HMDB0114951_HMDB0007865_HMDB0007864_HMDB0114804_HMDB0115510_HMDB0115535_HMDB0031129 LMGP10010562_LMGP10010962_LMGP10010263_LMGP10010036_LMGP10010876_LMGP10010487_LMGP10010533_LMGP10010757_LMGP10010459_LMGP10010105_LMGP10010215_LMGP10010195_LMGP10010133_LMGP10010292_LMGP10010727 IIMFLKINUHKKSA-SLLMOJSDSA-N
PE(34:2) 4.021381463 715.5160357 C00350 HMDB09283_HMDB08867_HMDB09251_HMDB0009023_HMDB0009283_HMDB0008867_HMDB09056_HMDB0008960_HMDB09088_HMDB0009088_HMDB0008959_HMDB08959_HMDB0009056_HMDB08960_HMDB0008835_HMDB0009251_HMDB0008928_HMDB09023_HMDB08928_HMDB08835 LMGP02010416_LMGP02011198_LMGP02010492_LMGP02010545_LMGP02010873_LMGP02011209_LMGP02010844_LMGP02010379_LMGP02010798_LMGP02011269_LMGP02011220_LMGP02010441_LMGP02011194_LMGP02010599_LMGP02011071_LMGP02010042 SPKIMNVTCJNMOI-RLSIPVDZSA-N
PA(36:1) 3.758837624 702.5196785 0 HMDB0115241_HMDB0115065_HMDB0114789_HMDB0114926_HMDB0115094_HMDB0115270_HMDB0114901 LMGP10010512_LMGP10010214_LMGP10010678_LMGP10010972_LMGP10010458_LMGP10010701_LMGP10010037_LMGP10010726_LMGP10010104_LMGP10010262_LMGP10010486_LMGP10010963_LMGP10010132_LMGP10010532_LMGP10010236_LMGP10010184 QWNJKTNPNHAYRH-CAPKZEEOSA-N
PE(P-34:1) 4.696376087 701.5375594 C00350 HMDB08951_HMDB0009081_HMDB0011404_HMDB08983_HMDB0009048_HMDB08952_HMDB0008952_HMDB0008951_HMDB0011437_HMDB0011342_HMDB11342_HMDB11437_HMDB11404_HMDB09048_HMDB11372_HMDB09081_HMDB0011372_HMDB0008983 LMGP02030065_LMGP02030041_LMGP02030095 FCPBFHHIKXPHHN-CSTBBDSDSA-N
PE(34:1) 5.565303236 717.531227 C13877_C00350 HMDB0009250_HMDB0008927_HMDB08958_HMDB08834_HMDB08866_HMDB08926_HMDB0008834_HMDB08990_HMDB09218_HMDB0009022_HMDB0008866_HMDB0008958_HMDB0008990_HMDB0009055_HMDB09055_HMDB09250_HMDB0009218_HMDB0008926_HMDB09022_HMDB08927 LMGP02010462_LMGP02010524_LMGP02010824_LMGP02010311_LMGP02010797_LMGP02011204_LMGP02010010_LMGP02010099_LMGP02010100_LMGP02010770_LMGP02010009_LMGP02010569_LMGP02010415_LMGP02010440_LMGP02010491_LMGP02010843_LMGP02010544_LMGP02011040_LMGP02010378 BGGKMIPCFKMSNW-IEHWZJNJSA-N
N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 7.738409667 764.5683271 0 0 LMSP03020075 TZNNTMYXUOOIGE-VTAPXIELSA-N
Malonic semialdehyde 11.53406085 88.01591965 C00222 HMDB11111_HMDB0011111 0 OAKURXIZZOAYBC-UHFFFAOYSA-N
3-Phosphonopyruvate 15.47671886 167.982132 C02798 0 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N
Glyceric acid 11.42923698 106.0265985 C00258 HMDB0006372_HMDB06372_HMDB0031818_HMDB00139_HMDB0000139 0 RBNPOMFGQQGHHO-UHFFFAOYSA-N
3-Sulfinoalanine 14.12378978 153.0095136 C00606 HMDB0000996 0 WVMUCBHSEHBMKA-REOHCLBHSA-N
Cysteic acid 15.05899051 169.0042855 C00506 HMDB02757_HMDB0002757 0 XVOYSCVBGLVSOL-UHFFFAOYSA-N
Dihydroxyacetone phosphate 14.96187247 169.9979811 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N
PS(34:1) 3.789002691 761.5214985 C13880 HMDB0012387_HMDB0012357_HMDB12357_HMDB12367_HMDB0112512_HMDB12387_HMDB0012367_HMDB12377_HMDB0112270_HMDB0112540_HMDB0112277_HMDB0112267_HMDB0112274_HMDB0012377 LMGP03010010_LMGP03010102_LMGP03010256_LMGP03010530_LMGP03010127_LMGP03010725_LMGP03010211_LMGP03010511_LMGP03010457_LMGP03010024_LMGP03010959_LMGP03010231_LMGP03010007_LMGP03010149_LMGP03010484_LMGP03010178_LMGP03010887_LMGP03010065 XYPIHUCDNHNKLP-BYPDXEAXSA-N
PG(34:1) 3.705088974 748.5251319 C13883 HMDB0010601_HMDB0010615_HMDB10630_HMDB0010587_HMDB10601_HMDB0010630_HMDB0010574_HMDB10587_HMDB0010573_HMDB10574_HMDB10573_HMDB10615 LMGP04010211_LMGP04010484_LMGP04010511_LMGP04010065_LMGP04010457_LMGP04010149_LMGP04010008_LMGP04010962_LMGP04010887_LMGP04010256_LMGP04010178_LMGP04010987_LMGP04010530_LMGP04010127_LMGP04010725_LMGP04010002_LMGP04010231_LMGP04010102 UTZFGBMGFFOIGB-QCMQKWBUSA-N
PA(38:6) 3.746560648 720.473602 0 HMDB0115203_HMDB0115569_HMDB0115152_HMDB0115379_HMDB0114936_HMDB0115127_HMDB0115570_HMDB0114987_HMDB0114961_HMDB0115128_HMDB0115179_HMDB0114869_HMDB0114868_HMDB0114962_HMDB0115204_HMDB0115523_HMDB0115542_HMDB0114911_HMDB0115404_HMDB0115014_HMDB0114849_HMDB0115525_HMDB0115353_HMDB0115526 LMGP10010601_LMGP10010602_LMGP10010630_LMGP10010444_LMGP10010878_LMGP10010572_LMGP10010856_LMGP10010875_LMGP10010414_LMGP10010038_LMGP10010386_LMGP10010845 XGGSYGDAYDABQJ-UVIMULPNSA-N
PA(38:5) 3.739727677 722.4885154 0 HMDB0116704_HMDB0115327_HMDB0114935_HMDB0115151_HMDB0115495_HMDB0115040_HMDB0115177_HMDB0114909_HMDB0115150_HMDB0114847_HMDB0115178_HMDB0115541_HMDB0115522_HMDB0115102_HMDB0115521_HMDB0114848_HMDB0114867_HMDB0115378_HMDB0114960_HMDB0115352_HMDB0115524_HMDB0114910_HMDB0115126_HMDB0114886_HMDB0114934_HMDB0115540 LMGP10010629_LMGP10010385_LMGP10010879_LMGP10010571_LMGP10010357_LMGP10010542_LMGP10010443_LMGP10010884_LMGP10010658_LMGP10010793_LMGP10010570_LMGP10010413_LMGP10010600_LMGP10010223 QZKYQQZCWDOSMU-SFYMUWBZSA-N
PA(O-38:5) 3.729486289 708.5093158 0 0 LMGP10020087 JAQLTHPCSVEQKJ-FIIISHEISA-N
PE(36:3) 3.99483225 741.5294135 C00350 HMDB0009548_HMDB08967_HMDB0009287_HMDB0009319_HMDB08936_HMDB09319_HMDB09548_HMDB08935_HMDB0009123_HMDB09287_HMDB09352_HMDB09091_HMDB08995_HMDB09027_HMDB0008995_HMDB08996_HMDB0009156_HMDB0008936_HMDB0009091_HMDB0009352_HMDB09092_HMDB0008876_HMDB0009027_HMDB0009092_HMDB08876_HMDB09156_HMDB0008967_HMDB09123_HMDB0009060_HMDB0008935_HMDB09060_HMDB0008996 LMGP02010690_LMGP02010663_LMGP02011222_LMGP02011074_LMGP02010720_LMGP02010048_LMGP02010531_LMGP02010803_LMGP02010878_LMGP02010045_LMGP02010628_LMGP02010908_LMGP02010629_LMGP02010449_LMGP02010608 SUGLKZVXTGKYMP-AVRWMSRUSA-N
PC(33:2) 4.571283878 743.547305 C00157 HMDB0007940_HMDB0008132_HMDB08132_HMDB07940 LMGP01011443_LMGP01011528_LMGP01011557_LMGP01011599_LMGP01011836_LMGP01011396_LMGP01011481_LMGP01010543_LMGP01011618_LMGP01011465_LMGP01011354_LMGP01011759 QHOURZDLKBFDGQ-ZSIBMOKUSA-N
PE(P-36:1) 3.995105743 729.567754 C00350 HMDB11375_HMDB0011374_HMDB0011375_HMDB11406_HMDB09017_HMDB09049_HMDB11439_HMDB0009082_HMDB0011348_HMDB0009279_HMDB0009049_HMDB0009017_HMDB09279_HMDB0009018_HMDB0011439_HMDB11348_HMDB09018_HMDB0011406_HMDB09082_HMDB11374 LMGP02030004_LMGP02030069_LMGP02030025 XJRBLUARQNXNQS-CSASKLPHSA-N
PE(36:1) 4.002138801 745.560912 C00350 HMDB0010568_HMDB09514_HMDB0008842_HMDB0008993_HMDB09221_HMDB0114041_HMDB0008933_HMDB09482_HMDB08874_HMDB0009253_HMDB09024_HMDB09057_HMDB0009482_HMDB08992_HMDB09253_HMDB08965_HMDB0009221_HMDB0009024_HMDB0008965_HMDB10568_HMDB0009057_HMDB0008992_HMDB08933_HMDB0008874_HMDB08993_HMDB0009514_HMDB08842 LMGP02010322_LMGP02010529_LMGP02010312_LMGP02010847_LMGP02010301_LMGP02010499_LMGP02010801_LMGP02011016_LMGP02010577_LMGP02010551_LMGP02010330_LMGP02011042_LMGP02010419_LMGP02010993_LMGP02010773_LMGP02010447_LMGP02010050_LMGP02010036_LMGP02010827 RETPVUGMYRRYPF-SGFDTVKUSA-N
PS(36:4) 3.776584145 783.5055429 0 HMDB0012421_HMDB0012431_HMDB0112391_HMDB0012392_HMDB0112788_HMDB0012412_HMDB12431_HMDB0112468_HMDB0012402_HMDB12392_HMDB0112597_HMDB12371_HMDB0012371_HMDB0112361_HMDB0112450_HMDB0112390_HMDB0112303_HMDB12361_HMDB0116750_HMDB0112449_HMDB0112657_HMDB12421_HMDB0012361_HMDB0112374_HMDB0112490_HMDB12412_HMDB12402_HMDB0112410 LMGP03010886_LMGP03010038_LMGP03010874_LMGP03010330_LMGP03010219_LMGP03010596_LMGP03010378_LMGP03010789_LMGP03010880_LMGP03010436_LMGP03010859_LMGP03010023_LMGP03010108 FCMMQVCGAUYOQK-SRXFDEGJSA-N
PS(36:3) 3.774869357 785.5209454 0 HMDB0112426_HMDB0112347_HMDB0012360_HMDB0112315_HMDB0112762_HMDB0112571_HMDB12401_HMDB12420_HMDB12360_HMDB0012401_HMDB0012411_HMDB0012420_HMDB12411_HMDB0012391_HMDB0112360_HMDB0112596_HMDB12391_HMDB12381_HMDB0112373_HMDB0112448_HMDB0112389_HMDB0012381 LMGP03010018_LMGP03010759_LMGP03010377_LMGP03010295_LMGP03010136_LMGP03010407_LMGP03010315_LMGP03010903_LMGP03010958_LMGP03010218_LMGP03010490_LMGP03010565_LMGP03010350_LMGP03010316_LMGP03010595 MWONMGIZXLAUBR-QUBHBNJHSA-N
PS(36:2) 3.774847622 787.5368764 0 HMDB0112761_HMDB12380_HMDB0012390_HMDB0112288_HMDB0112570_HMDB0112291_HMDB0112737_HMDB12400_HMDB0112314_HMDB0012400_HMDB0112302_HMDB0012380_HMDB12390_HMDB0112544_HMDB0112346_HMDB0112272_HMDB0112290 LMGP03010489_LMGP03010265_LMGP03010135_LMGP03010564_LMGP03010107_LMGP03010217_LMGP03010030_LMGP03010535_LMGP03010031_LMGP03010758_LMGP03010197_LMGP03010294_LMGP03010461_LMGP03010876_LMGP03010728 WUYWGUMWHYNCES-OAWFJHOXSA-N
PG(36:2) 3.686721498 774.5413029 0 HMDB0010605_HMDB0010618_HMDB0010634_HMDB0010633_HMDB10633_HMDB0010619_HMDB10605_HMDB10618_HMDB0010647_HMDB10619_HMDB10634_HMDB10647 LMGP04010985_LMGP04010564_LMGP04010535_LMGP04010982_LMGP04010135_LMGP04010758_LMGP04010197_LMGP04010461_LMGP04010107_LMGP04010265_LMGP04010033_LMGP04010489_LMGP04010728_LMGP04010217_LMGP04010876_LMGP04010294 JPRWHUSRRGNLOV-KKUBIFFLSA-N
PS(36:1) 3.78400151 789.5517848 C02737 HMDB0112289_HMDB0112301_HMDB0112286_HMDB0010163_HMDB0112515_HMDB0012389_HMDB0112543_HMDB0112708_HMDB12389_HMDB0112736_HMDB0112388_HMDB0112279_HMDB0112287_HMDB10163 LMGP03010216_LMGP03010134_LMGP03010727_LMGP03010488_LMGP03010186_LMGP03010025_LMGP03010460_LMGP03010034_LMGP03010106_LMGP03010967_LMGP03010238_LMGP03010264_LMGP03010679_LMGP03010702_LMGP03010534_LMGP03010514 OUMZAOJFRJQBOF-ZDTPGCPQSA-N
PG(36:1) 3.795363707 776.5552327 0 HMDB10617_HMDB10604_HMDB0010617_HMDB10603_HMDB10632_HMDB0010603_HMDB0010604_HMDB0010632 LMGP04010186_LMGP04010216_LMGP04010488_LMGP04010727_LMGP04010134_LMGP04010037_LMGP04010514_LMGP04010534_LMGP04010238_LMGP04010702_LMGP04010106_LMGP04010970_LMGP04010679_LMGP04010264_LMGP04010460_LMGP04010961 HSJNITDXQQDYMJ-KZUSSCLUSA-N
PS(O-36:1) 5.396487306 821.5780456 0 0 LMGP03020027_LMGP03020012_LMGP03020047 NHFUOLYNPLVMLN-BFCPHGQOSA-N
PG(36:0) 3.964988975 778.5726074 0 HMDB10602_HMDB0010602 LMGP04010922_LMGP04010237_LMGP04010971_LMGP04010848_LMGP04010459_LMGP04010038_LMGP04010912_LMGP04010678_LMGP04010864 FVJZSBGHRPJMMA-IOLBBIBUSA-N
PC(35:5) 3.944496034 765.5301104 C00157 HMDB07951_HMDB0008494_HMDB08494_HMDB0007951 LMGP01011536_LMGP01011930_LMGP01011681_LMGP01011454_LMGP01011650_LMGP01011902_LMGP01011709_LMGP01011425_LMGP01011565_LMGP01011564 LSYAJRTVZQKSRW-BPFCGSCHSA-N
PE(P-38:4) 5.399157264 751.5520249 C00350 HMDB0009348_HMDB09380_HMDB09348_HMDB0011449_HMDB0009380_HMDB09347_HMDB09412_HMDB11449_HMDB0009445_HMDB0009381_HMDB11417_HMDB11416_HMDB09381_HMDB0011417_HMDB0009412_HMDB09609_HMDB0009609_HMDB11386_HMDB0011386_HMDB0009347_HMDB09445_HMDB0011416 0 RPUWJMQATPICRU-OBYIALEPSA-N
PE(38:4) 3.950888631 767.5454022 C00350 HMDB09034_HMDB09322_HMDB0009322_HMDB0009355_HMDB0009003_HMDB09420_HMDB09583_HMDB09067_HMDB0009067_HMDB09260_HMDB0009387_HMDB09387_HMDB0009228_HMDB09004_HMDB0009259_HMDB0009068_HMDB09291_HMDB0009323_HMDB0009291_HMDB09068_HMDB09003_HMDB0009131_HMDB0008943_HMDB0009260_HMDB0009099_HMDB0009004_HMDB0009164_HMDB09355_HMDB0009034_HMDB0009356_HMDB09196_HMDB0009035_HMDB09356_HMDB09228_HMDB0009583_HMDB09164_HMDB09259_HMDB09035_HMDB0009420_HMDB09323_HMDB09099_HMDB0008969_HMDB08943_HMDB0009196_HMDB08969_HMDB09131 LMGP02010129_LMGP02010884_LMGP02010855_LMGP02010117_LMGP02010671_LMGP02010699_LMGP02010116_LMGP02010118_LMGP02010856_LMGP02010119_LMGP02010943_LMGP02010027_LMGP02010648_LMGP02010532_LMGP02010757_LMGP02010727_LMGP02010914_LMGP02010115_LMGP02011108_LMGP02010114 HBFLSLPWIYZXSD-MRGKWKLGSA-N
PI(34:2) 3.769841935 834.5251169 C00626 HMDB0009835_HMDB0062653_HMDB09784_HMDB09823_HMDB09801_HMDB0009846_HMDB09807_HMDB09800_HMDB09846_HMDB0009807_HMDB09803_HMDB0009803_HMDB0009784_HMDB09835_HMDB0009801_HMDB0009823_HMDB0009800 LMGP06010725_LMGP06010096_LMGP06010862_LMGP06010147_LMGP06010959_LMGP06010851_LMGP06010071_LMGP06010453_LMGP06010499_LMGP06010847_LMGP06010200_LMGP06010254_LMGP06010034_LMGP06010528_LMGP06010873 BSNJSZUDOMPYIR-KOHXHNRGSA-N
PI(O-34:0) 14.96977458 824.5763533 0 0 LMGP06020044_LMGP06020074_LMGP06020081 ALSFYLPROHQTRN-PBYYAGTFSA-N
PS(38:6) 3.758915579 807.5056409 0 HMDB0112368_HMDB0112433_HMDB0012415_HMDB0112456_HMDB0012425_HMDB12442_HMDB0112474_HMDB0012405_HMDB0112686_HMDB0112457_HMDB0012362_HMDB0112843_HMDB0112577_HMDB0112685_HMDB12362_HMDB0112603_HMDB12435_HMDB0112399_HMDB0112602_HMDB0012442_HMDB0112369_HMDB0112662_HMDB12415_HMDB0112498_HMDB0112416_HMDB0112623_HMDB0012435_HMDB0112818_HMDB12405_HMDB12425 LMGP03010857_LMGP03010446_LMGP03010574_LMGP03010416_LMGP03010603_LMGP03010878_LMGP03010043_LMGP03010632_LMGP03010875_LMGP03010388_LMGP03010846_LMGP03010604 NGXDZRGVXNXWSW-UHFFFAOYSA-N
PS(38:5) 3.755180371 809.5214471 0 HMDB0112473_HMDB0012394_HMDB0112661_HMDB0112398_HMDB0112576_HMDB0112601_HMDB12434_HMDB12424_HMDB0012404_HMDB12394_HMDB0012434_HMDB0112817_HMDB0112397_HMDB0112353_HMDB0112637_HMDB0112367_HMDB0116761_HMDB0112354_HMDB0112792_HMDB0116754_HMDB0112415_HMDB0112842_HMDB0012424_HMDB0112378_HMDB0112684_HMDB12404_HMDB0116763_HMDB0116758_HMDB0112432_HMDB0112660 LMGP03010415_LMGP03010879_LMGP03010884_LMGP03010225_LMGP03010359_LMGP03010794_LMGP03010544_LMGP03010445_LMGP03010631_LMGP03010572_LMGP03010387_LMGP03010659_LMGP03010573_LMGP03010602 KUGZOCKMPSWEGI-CCWDTQCASA-N
PG(38:5) 3.68033654 796.5259634 0 HMDB0010582_HMDB10654_HMDB10640_HMDB0010640_HMDB0116578_HMDB0010625_HMDB0010653_HMDB0010596_HMDB10596_HMDB10582_HMDB0116581_HMDB10583_HMDB0116621_HMDB10625_HMDB0116609_HMDB0116610_HMDB0010654_HMDB0010583_HMDB0116743_HMDB10653 LMGP04010544_LMGP04010387_LMGP04010359_LMGP04010225_LMGP04010445_LMGP04010415_LMGP04010573_LMGP04010794_LMGP04010602_LMGP04010572_LMGP04010631_LMGP04010879_LMGP04010884_LMGP04010659 LVQOWSPRPQUBPY-MCQYTGMZSA-N
PS(38:4) 3.758610201 811.5368797 C02737 HMDB0112550_HMDB0112791_HMDB0112659_HMDB0112472_HMDB0012383_HMDB0112549_HMDB0012393_HMDB12383_HMDB0112600_HMDB0112396_HMDB0012423_HMDB0010165_HMDB12393_HMDB12423_HMDB0112497_HMDB10165_HMDB12433_HMDB0112352_HMDB0112599_HMDB0112522_HMDB0112414_HMDB0112431_HMDB0112395_HMDB0112575_HMDB0112455_HMDB0012433_HMDB0112622 LMGP03010630_LMGP03010358_LMGP03010039_LMGP03010543_LMGP03010335_LMGP03010444_LMGP03010386_LMGP03010601_LMGP03010793_LMGP03010571_LMGP03010414_LMGP03010965_LMGP03010542_LMGP03010949 QREHMAHNWVVNGX-LTOHLDJJSA-N
PC(P-36:3) 7.731610756 767.5837761 C00157 HMDB08162_HMDB0011310_HMDB0008162_HMDB0008422_HMDB0008161_HMDB11245_HMDB0008390_HMDB08161_HMDB08226_HMDB11310_HMDB0008226_HMDB11246_HMDB0011218_HMDB0008193_HMDB0011219_HMDB0011246_HMDB11218_HMDB08390_HMDB08193_HMDB11277_HMDB0011277_HMDB08422_HMDB0011245_HMDB11219 LMGP01030129_LMGP01030039_LMGP01090026_LMGP01090023_LMGP01030059_LMGP01090040_LMGP01090028_LMGP01090022_LMGP01030060_LMGP01090044 SWWXTMWKIUVGCD-NXTBAPBJSA-N
PE(P-40:7) 3.908158871 773.5346478 C00350 HMDB11460_HMDB0011460_HMDB09710_HMDB0011427_HMDB0009711_HMDB0009710_HMDB11427_HMDB09711 LMGP02030006 FWBRUXSXJSMIRC-VJIHGULMSA-N
PE(P-40:6) 3.908119632 775.5508288 C00350 HMDB0009678_HMDB0011458_HMDB0009644_HMDB0009645_HMDB0009709_HMDB09678_HMDB0009677_HMDB11394_HMDB11425_HMDB0011459_HMDB11459_HMDB11426_HMDB11458_HMDB0011425_HMDB0011426_HMDB09645_HMDB09677_HMDB09709_HMDB09644_HMDB0011394 LMGP02030005 USEPMOIFGHPDNK-MNDXXDKYSA-N
PI(36:4) 3.776106988 858.5256552 C00626 HMDB0009790_HMDB0009859_HMDB0009850_HMDB09863_HMDB09893_HMDB0009893_HMDB09790_HMDB09859_HMDB0009863_HMDB0009828_HMDB09864_HMDB09839_HMDB09840_HMDB0062771_HMDB0009840_HMDB09827_HMDB0009827_HMDB09828_HMDB09899_HMDB09789_HMDB0009839_HMDB09850_HMDB0009789_HMDB0009899_HMDB0009860_HMDB0009864_HMDB09860 LMGP06010828_LMGP06010404_LMGP06010843_LMGP06010346_LMGP06010850_LMGP06010187_LMGP06010564_LMGP06010298_LMGP06010958_LMGP06010856_LMGP06010076_LMGP06010758_LMGP06010927 QABXOBXYNADSMS-FINYZNFOSA-N
PS(39:4) 3.749336009 825.5544466 0 0 LMGP03010472_LMGP03010766_LMGP03010795_LMGP03010689_LMGP03010607_LMGP03010636_LMGP03010305_LMGP03010247_LMGP03010450_LMGP03010502 HKVBMGDYFMSDES-JEJCSLMQSA-N
PE(P-40:4) 3.948808613 779.5832449 C00350 HMDB0011391_HMDB0009610_HMDB09610_HMDB11391 LMGP02030061_LMGP02030085 OJCHOVMLEHFBOD-IKHSQHJKSA-N
PI(36:2) 3.783281708 862.5567522 C00626 HMDB09847_HMDB0009837_HMDB09809_HMDB0009847_HMDB09824_HMDB0009786_HMDB0009824_HMDB0009825_HMDB09786_HMDB09875_HMDB0009875_HMDB09836_HMDB0009809_HMDB09825_HMDB0009836_HMDB09837 LMGP06010532_LMGP06010697_LMGP06010165_LMGP06010262_LMGP06010727_LMGP06010009_LMGP06010075_LMGP06010429_LMGP06010233_LMGP06010846_LMGP06010457_LMGP06010503_LMGP06010956_LMGP06010103_LMGP06010185 KZVRAFHIKMDULK-PDPKURFXSA-N
PI(36:1) 3.791295968 864.572768 0 0 LMGP06010232_LMGP06010102_LMGP06010184_LMGP06010932_LMGP06010456_LMGP06010428_LMGP06010671_LMGP06010154_LMGP06010206_LMGP06010482_LMGP06010957_LMGP06010696_LMGP06010648_LMGP06010941_LMGP06010074_LMGP06010502 PONHAMBNZIFEKT-HLQOLDBXSA-N
SM(d40:1(OH)) 7.612795422 846.6474702 C00550 HMDB0013466_HMDB13466 0 ZUSFLIGNJFDBRL-FYGIKZFGSA-N
PG(40:10) 7.816264769 814.4799696 0 0 LMGP04010832_LMGP04010671_LMGP04010455 BMKGVIWEXORLPR-NHCONJQASA-N
PS(40:8) 3.756455641 831.5062086 0 HMDB0112693_HMDB0112464_HMDB0112823_HMDB12438_HMDB0112670_HMDB0112824_HMDB0012406_HMDB0112694_HMDB0116756_HMDB0012446_HMDB0112482_HMDB0116788_HMDB0112799_HMDB0112644_HMDB0112848_HMDB0112506_HMDB0112671_HMDB0116767_HMDB12446_HMDB12406_HMDB0112612_HMDB0012438_HMDB0112481 LMGP03010803_LMGP03010454_LMGP03010858_LMGP03010829_LMGP03010979_LMGP03010669_LMGP03010613 AZDQMSOBBOSMAG-CUZBFJQDSA-N
PS(40:5) 3.74969021 837.550828 C02737 HMDB0112641_HMDB0112794_HMDB0112844_HMDB0112795_HMDB0116762_HMDB0112383_HMDB0112666_HMDB0112403_HMDB0112819_HMDB0010166_HMDB10166_HMDB0112420_HMDB0112479_HMDB0112607_HMDB0112556_HMDB0112462_HMDB0112582_HMDB0112581_HMDB0116759_HMDB0112770_HMDB0112771_HMDB0116775_HMDB0112690_HMDB0112530_HMDB0112627 LMGP03010339_LMGP03010610_LMGP03010771_LMGP03010799_LMGP03010394_LMGP03010741_LMGP03010770_LMGP03010666_LMGP03010422_LMGP03010580_LMGP03010550_LMGP03010452_LMGP03010523_LMGP03010639 MNNKFDDWOSVWJL-JAWFKQLMSA-N
PS(40:4) 3.756413175 839.566134 0 HMDB0112504_HMDB0112769_HMDB0112478_HMDB0112437_HMDB0112745_HMDB0112665_HMDB0112555_HMDB0112626_HMDB0112640_HMDB0112793_HMDB0112382_HMDB0112718_HMDB0112529_HMDB0112746_HMDB0112554_HMDB0112580_HMDB0112606_HMDB0112461_HMDB0112528 LMGP03010739_LMGP03010740_LMGP03010393_LMGP03010609_LMGP03010713_LMGP03010862_LMGP03010579_LMGP03010769_LMGP03010451_LMGP03010421_LMGP03010883_LMGP03010364_LMGP03010798_LMGP03010638_LMGP03010549 UZBGQAUYCOMBMI-FBAMSMPZSA-N
PI(38:5) 3.764445692 884.5426343 C00626 HMDB0009832_HMDB0009896_HMDB09796_HMDB09833_HMDB0009901_HMDB0009795_HMDB09918_HMDB0009845_HMDB09883_HMDB0009916_HMDB09795_HMDB09902_HMDB0062586_HMDB0009854_HMDB09908_HMDB0009844_HMDB09901_HMDB0009804_HMDB09844_HMDB09895_HMDB0009883_HMDB09916_HMDB0009895_HMDB09855_HMDB09845_HMDB09890_HMDB0009902_HMDB0009796_HMDB0009855_HMDB09804_HMDB0009890_HMDB09854_HMDB0009918_HMDB0009833_HMDB09832_HMDB0009908_HMDB09896 LMGP06010540_LMGP06010193_LMGP06010327_LMGP06010383_LMGP06010512_LMGP06010854_LMGP06010599_LMGP06010763_LMGP06010628_LMGP06010570_LMGP06010355_LMGP06010413_LMGP06010541_LMGP06010849 ZNKMZGVZAZCFHT-JAGYCSJCSA-N
PI(38:4) 3.767027779 886.5580129 C00626 HMDB09816_HMDB09793_HMDB09900_HMDB0009794_HMDB0009889_HMDB0009881_HMDB0009843_HMDB09881_HMDB09888_HMDB09830_HMDB0009815_HMDB0009831_HMDB09889_HMDB09877_HMDB09794_HMDB0009842_HMDB09912_HMDB09815_HMDB0009912_HMDB09853_HMDB09882_HMDB0009882_HMDB0009914_HMDB09842_HMDB09914_HMDB0009894_HMDB0009853_HMDB09843_HMDB09894_HMDB09831_HMDB0009888_HMDB0009830_HMDB0009816_HMDB0009900_HMDB0009877_HMDB0009793 LMGP06010762_LMGP06010010_LMGP06010921_LMGP06010382_LMGP06010511_LMGP06010303_LMGP06010539_LMGP06010939_LMGP06010354_LMGP06010510_LMGP06010598_LMGP06010569_LMGP06010412_LMGP06010326 BRQUDGADXJYXCW-AJBVXFDOSA-N
PIP(38:4) 7.830447397 483.2612981 C00626 HMDB0009922_HMDB10013_HMDB0010012_HMDB0010016_HMDB0009978_HMDB09990_HMDB09936_HMDB0010007_HMDB0009957_HMDB0009965_HMDB0010027_HMDB10004_HMDB0009936_HMDB09979_HMDB0010020_HMDB09965_HMDB0010028_HMDB0009966_HMDB10027_HMDB10020_HMDB10008_HMDB10012_HMDB10016_HMDB0009979_HMDB0010008_HMDB0010004_HMDB09966_HMDB09956_HMDB09922_HMDB0010013_HMDB09978_HMDB09957_HMDB0009956_HMDB0009990_HMDB10028_HMDB10007 0 VMUXJCJTANDNLJ-SKOVWSDZSA-N
SM(d42:1(OH)) 4.464380185 874.6790227 C00550 HMDB0013469_HMDB13469 0 IOOMOQUTKQGEFH-BSZNTFKYSA-N
PS(O-42:6) 4.008903282 895.5955101 0 0 LMGP03020093 IMPNVTNIOWYGKT-GJYKSQESSA-N
(2R*,3R*)-1,2,3-Butanetriol 4.241616673 106.0629625 0 HMDB0034778 0 YAXKTBLXMTYWDQ-UHFFFAOYSA-N
Uracil 11.86768744 112.0269495 C00106 HMDB00300_HMDB0000300 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N
Fumaric acid 14.76769058 116.0109153 C00122 HMDB00134_HMDB0000134 0 VZCYOOQTPOCHFL-OWOJBTEDSA-N
5-Aminoimidazole-4-carboxamide 8.531921682 172.059578 C04051 HMDB03192_HMDB0003192 0 DVNYTAVYBRSTGK-UHFFFAOYSA-N
Allantoin 13.60198441 158.0439684 C01551_C02348_C02350 HMDB0000462_HMDB00462 0 POJWUDADGALRAB-UHFFFAOYSA-N
2-Ketobutyric acid 14.74059032 102.0316416 C00109 HMDB0000005_HMDB00005 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N
Methylselenopyruvate 15.95903186 217.92514 C18904 HMDB0060490 0 KCHPIRYOQIGZLW-UHFFFAOYSA-N
Succinic acid 14.66348457 118.0266152 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Malic acid 15.49606569 134.021505 C00149_C03668_C00497 HMDB0031518_HMDB0000156_HMDB0000744_HMDB00156 0 BJEPYKJPYRNKOW-UWTATZPHSA-N
Tartaric acid 16.93044442 150.0165213 C00552_C00898_C02107 HMDB00956_HMDB0062642_HMDB0000956_HMDB0029878 0 FEWJPZIEWOKRBE-LWMBPPNESA-N
Aspartic acid 14.65549999 133.0374688 C00402_C00049 HMDB0000191_HMDB06483_HMDB0006483_HMDB0062501_HMDB00191_HMDB0062186 0 CKLJMWTZIZZHCS-REOHCLBHSA-N
Asparagine 15.14533137 132.053491 C00152_C01905 HMDB0033780_HMDB00168_HMDB0000168 0 DCXYFEDJOCDNAF-UWTATZPHSA-N
Erythronic acid 12.1333538 136.0372081 C01620 HMDB00613_HMDB0000613_HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-PWNYCUMCSA-N
Erythrose 4-phosphate 12.44468417 200.0085571 C03109_C00279 HMDB0001321_HMDB01321 0 NGHMDNPXVRFFGS-IUYQGCFVSA-N
3-Phospho-D-erythronate 11.52782069 216.0036261 C03356 0 0 CMVHVKHUWLAUNF-PWNYCUMCSA-N
DGCC(40:10) 5.579866184 819.5629059 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N
Trihexosylceramide (d18:1/16:0) 7.853337596 1023.672416 C04737 HMDB0004879_HMDB04879 LMSP0502AA01 MGOOTGNGBOPVIV-ORIPQNMZSA-N
Arabinose 14.18995024 150.0527032 C02479_C02604_C00216_C00259 HMDB0000646_HMDB00646_HMDB0029942 0 PYMYPHUHKUWMLA-WDCZJNDASA-N
Arabinonate 13.18293619 166.0477946 C05411_C00545_C00878_C01685_C05412_C00502 HMDB0000867_HMDB0060256_HMDB0000539_HMDB0060255_HMDB0059750_HMDB00539_HMDB00867 0 QXKAIJAYHKCRRA-BXXZVTAOSA-N
Deoxyribose 5-phosphate 14.40386572 214.024307 C00673 HMDB0001031_HMDB01031 0 KKZFLSZAWCYPOC-VPENINKCSA-N
Ribose 5-phosphate 15.19444096 230.0192901 C03736_C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
2-C-Methyl-D-erythritol 4-phosphate 13.43758075 216.0401244 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N
Ribitol 5-phosphate 15.33274338 278.0405514 C02895_C01068_C02883_C03509 0 0 VJDOAZKNBQCAGE-UHFFFAOYSA-N
Imidazole-4-acetaldehyde 12.21214968 110.0479991 C05130 HMDB03905_HMDB0003905 0 MQSRGWNVEZRLDK-UHFFFAOYSA-N
Imidazoleacetic acid 14.96419215 126.0428532 C02835 HMDB0002024_HMDB02024 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N
4,5-Dihydroorotic acid 10.68314944 158.0326676 C00337 HMDB0003349_HMDB0000528_HMDB00528 0 UFIVEPVSAGBUSI-REOHCLBHSA-N
5-ureidoimidazole-4-carboxylate 12.93380655 216.0494146 C05515 0 0 PQSKWIHIUOGLHX-UHFFFAOYSA-N
2-Hydroxy-2,4-pentadienoate 14.71332341 114.0316563 C00596 0 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N
2,5-Dioxopentanoate 11.64916662 130.0266088 C00433 HMDB0060365 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N
1-Pyrroline-5-carboxylic acid 14.52893482 113.0476507 C04322_C03912 HMDB01301_HMDB0001301 0 DWAKNKKXGALPNW-UHFFFAOYSA-N
3,4-Dehydrothiomorpholine-3-carboxylate 14.60101554 191.0251409 C04445 0 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N
A-Ketoglutaric acid oxime 7.847050296 161.0323996 0 HMDB02467_HMDB0002467 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N
Ureidosuccinic acid 16.20061907 176.0433786 C00438 HMDB0000828_HMDB00828 0 HLKXYZVTANABHZ-REOHCLBHSA-N
4-Hydroxy-2-oxopentanoate 7.825334543 132.0422695 C03589 0 LMFA01050466 HFKQINMYQUXOCH-UHFFFAOYSA-N
2-Dehydro-D-xylonate 12.32397117 164.0319993 C02928 0 0 NKOHBIIOWAKHMF-GBXIJSLDSA-N
4-Hydroxy-L-glutamic acid 14.85359665 163.0482248 C05947 HMDB0062752_HMDB0002273 0 HBDWQSHEVMSFGY-UHFFFAOYSA-N
arabino-1,4-lactone 5-phosphate 12.16955369 228.0033229 0 0 0 BBDKIROTABXPPX-YVZJFKFKSA-L
Trihexosylceramide (d18:1/24:1) 7.857713767 1133.779114 C04737 HMDB04883_HMDB0004883 LMSP0502AA07 FZLJBZZCTNZGFA-YOPMPTLHSA-N
Ganglioside GA1 (d18:1/22:0) 7.823180161 655.4212493 C06136 _C06136 HMDB0004905_HMDB04905 LMSP0503AB04 SFQALHZMYKXUDN-NNQLCXAVSA-N
Ganglioside GA1 (d18:1/24:1) 4.801970445 668.4300801 C06136 _C06136 HMDB0004906_HMDB04906 LMSP0503AB07 HVSCPOORNCFFOM-FLSKXLKNSA-N
Asp/Gly 16.11000713 190.059018 0 HMDB0028753 0 JHFNSBBHKSZXKB-UHFFFAOYSA-N
2-Aceto-2-hydroxybutanoic acid 12.68370221 146.0579171 C00659_C06006 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
3,3'-Thiobispropanoic acid 7.81768582 178.0300053 0 HMDB0031162 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N
Gluconolactone 11.63154735 178.0477345 C02692_C00198 HMDB00150_HMDB0000150 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N
Glucuronic acid 14.08604443 194.0426276 C00191 HMDB03363_HMDB0000127_HMDB00127_HMDB0127846 0 AEMOLEFTQBMNLQ-UHFFFAOYSA-N
Ala/Ala 10.94561662 160.084744 C00993 HMDB0028680 0 DEFJQIDDEAULHB-UHFFFAOYSA-N
Thr/Gly 11.52539248 176.0796769 0 HMDB0029061 0 BIYXEUAFGLTAEM-UHFFFAOYSA-N
4-Hydroxyhexan-3-one 4.805317869 116.083716 C02948 0 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N
Rhamnose 11.34151011 164.0685772 C00507_C02338_C02476_C02522 HMDB0000849_HMDB00849_HMDB0124735 0 PNNNRSAQSRJVSB-UHFFFAOYSA-N
1-thio-beta-D-glucose 11.611832 242.0459176 0 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N
Fructose 16.99541785 180.063387 C00095_C00795_C02336 HMDB00660_HMDB0125599_HMDB0000660 0 RFSUNEUAIZKAJO-UHFFFAOYSA-N
Gluconic acid 13.95625118 196.058259 C00257_C00880_C15930_C00800_C00817_C00770_C00514 HMDB00625_HMDB03290_HMDB0000625 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N
Glucosamine 16.30136405 179.0794326 C00329_C08349 HMDB0001514_HMDB0030091_HMDB01514 0 MSWZFWKMSRAUBD-QZABAPFNSA-N
Fucose 1-phosphate 13.44798528 244.0349095 C01099_C02985 HMDB01265_HMDB0001265 0 PTVXQARCLQPGIR-DHVFOXMCSA-N
glycerophosphoserine 14.27817823 259.0455274 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N
beta-D-Fructose 1,6-bisphosphate 15.07930997 339.9959717 C00354_C05378 HMDB01058_HMDB0060444 0 RNBGYGVWRKECFJ-ARQDHWQXSA-N
Glycerophosphoglycerol 14.20891446 292.0562144 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
Urocanic acid 12.28522097 138.0428584 C00785 HMDB0000301_HMDB00301_HMDB0062562 0 LOIYMIARKYCTBW-OWOJBTEDSA-N
cis-Aconitic acid 17.23097621 174.0164381 C00417 HMDB00072_HMDB0000072 0 GTZCVFVGUGFEME-IWQZZHSRSA-N
Hydantoin-5-propionic acid 15.00640059 172.0482759 C05565 HMDB01212_HMDB0001212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
Garcinia acid 15.83322851 208.0219692 0 HMDB0031159 LMFA01050511 ZMJBYMUCKBYSCP-UHFFFAOYSA-N
N-Acetyl-L-aspartic acid 14.17847154 175.0480539 C01042 HMDB00812_HMDB0000812 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N
Cysteinosuccinic acid 12.99720475 237.0311972 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N
gamma-Glutamylglycine 14.24839839 204.0744299 0 HMDB0011667_HMDB11667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N
Asp/Ser 15.29350888 220.0695625 0 HMDB0028762 0 DWBZEJHQQIURML-UHFFFAOYSA-N
Asn/Ser 13.32528934 219.08534 0 HMDB0028740 0 SONUFGRSSMFHFN-UHFFFAOYSA-N
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 11.94402013 191.0793733 C16850 0 LMFA01050473 IFMHGOADXGYWMO-UHFFFAOYSA-N
alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22.06213757 272.0298696 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N
PE 8.792116726 271.0459043 0 0 0 FNMRNKWEDURENQ-UHFFFAOYSA-N
Bornesitol 12.42783208 194.0789662 C03659_C03660 HMDB0031437 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N
altro-D-manno-Heptose 11.76397612 210.0743164 C06397 HMDB0029952 0 BGWQRWREUZVRGI-UHFFFAOYSA-N
2,3,4,5,6,7-Hexahydroxyheptanoic acid 13.84714226 226.0689381 0 HMDB0240292 0 KWMLJOLKUYYJFJ-GASJEMHNSA-N
2,3,5-Trihydroxytoluene 12.62618581 140.0473105 C03338 0 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N
Tetrahydrodipicolinate 7.820636815 171.0531145 C03972 HMDB0012289_HMDB12289 0 CXMBCXQHOXUCEO-UHFFFAOYSA-N
2'-hydroxypyridoxol 7.917991306 185.0687727 0 0 0 FLVIETJQVDUKMQ-UHFFFAOYSA-N
Pyridoxine 5'-phosphate 13.48203712 249.0403575 C00627 HMDB01319_HMDB0001319 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N
Nalpha,Nalpha-Dimethyl-L-histidine 12.31543496 183.1006719 C04259 0 0 IMOBSLOLPCWZKQ-ZETCQYMHSA-N
Ala/Glu 14.70014596 218.0901907 0 HMDB0028686 0 VYZAGTDAHUIRQA-UHFFFAOYSA-N
Glu/Ser 15.15875505 234.0852519 0 HMDB0028828 0 UQHGAYSULGRWRG-WHFBIAKZSA-N
Ala/Gly/Ser 12.50575923 233.101752 0 0 0 NBTGEURICRTMGL-WHFBIAKZSA-N
N-Acetylleucine 11.76414422 173.1051864 C02710 HMDB0011756_HMDB11756 0 WXNXCEHXYPACJF-ZETCQYMHSA-N
2-{[1-(R)-Carboxyethyl]amino}pentanoate 12.27249165 235.1055127 C06326 0 0 AMDDRMIFTJHJGD-RITPCOANSA-N
N-Acetyl-D-glucosaminate 12.05976983 237.0851032 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N
N5-(L-1-Carboxyethyl)-L-ornithine 14.21801799 250.1164527 C04210 0 0 URXCSHLKVIJKBJ-UHFFFAOYSA-N
glycero-L-galacto-Octulose 14.78115328 240.0845359 0 HMDB0029954 0 HYWDXGGHANXDIV-UHFFFAOYSA-N
N-Ethylglycocyamine 13.32361424 207.1107267 C02852 0 0 CTNBESGEKMCKRZ-AACCOFLISA-N
N-acetyl -D- glucosaminitol 13.26418685 223.1056457 0 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N
N-Gluconyl ethanolamine phosphate 11.03759515 365.072228 0 HMDB0032294 0 JNXDTQSHHDGYGF-JRTVQGFMSA-N
4-Pyridoxolactone 13.75879228 165.0423803 C00971 HMDB0003454_HMDB03454 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N
Thiolutin 13.13466757 274.00798 0 HMDB0034228 0 MHMRAFONCSQAIA-UHFFFAOYSA-N
4-Pyridoxic acid 7.814677962 183.0531261 C00847 HMDB0000017_HMDB00017 0 HXACOUQIXZGNBF-UHFFFAOYSA-N
Clavulanate 7.811061213 199.0480694 C06662 HMDB0014904 0 HZZVJAQRINQKSD-PBFISZAISA-N
N,N-Dihydroxy-L-tyrosine 12.45182012 213.0638001 C15503 0 0 QPHSFUGCBGILSS-QMMMGPOBSA-N
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.38153038 229.0584313 C04796 0 0 PIYTUGMLAKPQKI-HOXQHFATSA-N
Pseudouridine 16.51933787 290.0757249 C02067 HMDB00767_HMDB0000767 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N
Pyrimidine 5'-deoxynucleotide 14.71137152 278.066027 C08249 0 0 OEUMKDRFRJFWKM-DJLDLDEBSA-N
Ala/Asp/Gly 14.72208541 261.0961149 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
AICAR 15.33056833 338.0620899 C04677 HMDB0001517_HMDB01517 0 NOTGFIUVDGNKRI-UUOKFMHZSA-N
Lomustine 12.30504321 233.0928056 C07079 HMDB0015337 0 GQYIWUVLTXOXAJ-UHFFFAOYSA-N
glucosylglycerate 14.56127017 268.0796813 C11544 0 0 DDXCFDOPXBPUJC-WEDYNZIRSA-N
FA methyl(8:0) 4.351837217 158.1306547 0 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N
Galactosylglycerol 14.52175051 300.1053947 C05401 HMDB06790_HMDB0038664_HMDB0006790 0 NHJUPBDCSOGIKX-VGPGGAHRSA-N
erythro-L-galacto-Nonulose 16.55284084 270.0955083 0 HMDB0029955 0 USEZWDIVUDJKCA-UHFFFAOYSA-N
beta-D-galactopyranosyl trimethylammonium bromide 13.33905246 221.1263452 0 0 0 XJJVSXNWONDQRZ-QMGXLNLGSA-N
3-Methyleneoxindole 5.604528009 145.0527226 C02796 0 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N
Monomethyl sulfate 12.40359722 111.9830207 C02704 0 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N
Hydroxymethylphosphonate 14.1491016 111.9924359 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N
Hydrogen phosphate 12.56075556 97.97701187 C00009 HMDB02142_HMDB0002142_HMDB02105_HMDB0001429_HMDB0000973_HMDB0002105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N
Phosphoramidate 27.84862565 96.99285745 C02306 0 0 PTMHPRAIXMAOOB-UHFFFAOYSA-N
selenium dioxide 12.51660374 111.9062626 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N
METABOLITES_END
#END