Mercurial > repos > lain > xseekerpreparator
view data/SERUM_v2019Jan17.tabular @ 13:26f01380145d draft
" master branch Updating"
| author | lain |
|---|---|
| date | Wed, 07 Apr 2021 13:28:09 +0000 |
| parents | 207e36770d18 |
| children |
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HMDB_ID MzBank [M+H]+ [M-H]- MetName ChemFormula INChIkey HMDB0000001 169.085126611 170.092403011 168.077850211 1-Methylhistidine C7H11N3O2 BRMWTNUJHUMWMS-LURJTMIESA-N HMDB0000002 74.08439833 75.09167473 73.07712193 1,3-Diaminopropane C3H10N2 XFNJVJPLKCPIBV-UHFFFAOYSA-N HMDB0000005 102.031694058 103.038970458 101.024417658 "2-Ketobutyric acid" C4H6O3 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB0000008 104.047344122 105.054620522 103.040067722 "2-Hydroxybutyric acid" C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N HMDB0000010 300.172544634 301.179821034 299.165268234 2-Methoxyestrone C19H24O3 WHEUWNKSCXYKBU-QPWUGHHJSA-N HMDB0000011 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N HMDB0000012 228.074621504 229.081897904 227.067345104 Deoxyuridine C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N HMDB0000014 227.090605919 228.097882319 226.083329519 Deoxycytidine C9H13N3O4 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB0000015 346.214409448 347.221685848 345.207133048 Cortexolone C21H30O4 WHBHBVVOGNECLV-OBQKJFGGSA-N HMDB0000016 330.219494826 331.226771226 329.212218426 Deoxycorticosterone C21H30O3 ZESRJSPZRDMNHY-YFWFAHHUSA-N HMDB0000017 183.053157781 184.060434181 182.045881381 "4-Pyridoxic acid" C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N HMDB0000019 116.047344122 117.054620522 115.040067722 "alpha-Ketoisovaleric acid" C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB0000020 152.047344122 153.054620522 151.040067722 "p-Hydroxyphenylacetic acid" C8H8O3 XQXPVVBIMDBYFF-UHFFFAOYSA-N HMDB0000021 306.970536611 307.977813011 305.963260211 Iodotyrosine C9H10INO3 UQTZMGFTRHFAAM-ZETCQYMHSA-N HMDB0000022 167.094628665 168.101905065 166.087352265 3-Methoxytyramine C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N HMDB0000023 104.047344122 105.054620522 103.040067722 "(S)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-VKHMYHEASA-N HMDB0000026 132.053492132 133.060768532 131.046215732 "Ureidopropionic acid" C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N HMDB0000027 241.117489371 242.124765771 240.110212971 Tetrahydrobiopterin C9H15N5O3 FNKQXYHWGSIFBK-UHFFFAOYSA-N HMDB0000030 244.088163078 245.095439478 243.080886678 Biotin C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB0000031 290.224580204 291.231856604 289.217303804 Androsterone C19H30O2 QGXBDMJGAMFCBF-HLUDHZFRSA-N HMDB0000032 384.33921603 385.34649243 383.33193963 7-Dehydrocholesterol C27H44O UCTLRSWJYQTBFZ-DDPQNLDTSA-N HMDB0000033 226.106590334 227.113866734 225.099313934 Carnosine C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB0000034 135.054495185 136.061771585 134.047218785 Adenine C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB0000036 515.291673489 516.298949889 514.284397089 "Taurocholic acid" C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N HMDB0000037 360.193674006 361.200950406 359.186397606 Aldosterone C21H28O5 PQSUYGKTWSAVDQ-SRPWZAMTSA-N HMDB0000038 239.101839307 240.109115707 238.094562907 Dihydrobiopterin C9H13N5O3 FEMXZDUTFRTWPE-UHFFFAOYSA-N HMDB0000039 88.0524295 89.0597059 87.0451531 "Butyric acid" C4H8O2 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB0000042 60.021129372 61.028405772 59.013852972 "Acetic acid" C2H4O2 QTBSBXVTEAMEQO-UHFFFAOYSA-N HMDB0000043 117.078978601 118.086255001 116.071702201 Betaine C5H11NO2 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB0000044 176.032087988 177.039364388 175.024811588 "Ascorbic acid" C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB0000045 347.063084339 348.070360739 346.055807939 "Adenosine monophosphate" C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB0000050 267.096753929 268.104030329 266.089477529 Adenosine C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB0000051 17.026549101 18.033825501 16.019272701 Ammonia H3N QGZKDVFQNNGYKY-UHFFFAOYSA-N HMDB0000052 290.122634328 291.129910728 289.115357928 "Argininosuccinic acid" C10H18N4O6 KDZOASGQNOPSCU-WDSKDSINSA-N HMDB0000053 286.193280076 287.200556476 285.186003676 Androstenedione C19H26O2 AEMFNILZOJDQLW-QAGGRKNESA-N HMDB0000054 584.263484904 585.270761304 583.256208504 Bilirubin C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N HMDB0000056 89.047678473 90.054954873 88.040402073 beta-Alanine C3H7NO2 UCMIRNVEIXFBKS-UHFFFAOYSA-N HMDB0000058 329.052519653 330.059796053 328.045243253 "Cyclic AMP" C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-N HMDB0000060 102.031694058 103.038970458 101.024417658 "Acetoacetic acid" C4H6O3 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB0000062 161.105193351 162.112469751 160.097916951 L-Carnitine C7H15NO3 PHIQHXFUZVPYII-ZCFIWIBFSA-N HMDB0000063 362.20932407 363.21660047 361.20204767 Cortisol C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N HMDB0000064 131.069476547 132.076752947 130.062200147 Creatine C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB0000067 386.354866094 387.362142494 385.347589694 Cholesterol C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HMDB0000068 183.089543287 184.096819687 182.082266887 Epinephrine C9H13NO3 UCTWMZQNUQWSLP-VIFPVBQESA-N HMDB0000070 129.078978601 130.086255001 128.071702201 "Pipecolic acid" C6H11NO2 HXEACLLIILLPRG-UHFFFAOYSA-N HMDB0000071 252.085854882 253.093131282 251.078578482 Deoxyinosine C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N HMDB0000073 153.078978601 154.086255001 152.071702201 Dopamine C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N HMDB0000076 114.042927446 115.050203846 113.035651046 Dihydrouracil C4H6N2O2 OIVLITBTBDPEFK-UHFFFAOYSA-N HMDB0000077 288.20893014 289.21620654 287.20165374 Dehydroepiandrosterone C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N HMDB0000078 178.041212886 179.048489286 177.033936486 Cysteinylglycine C5H10N2O3S ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB0000079 128.05857751 129.06585391 127.05130111 Dihydrothymine C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB0000085 267.096753929 268.104030329 266.089477529 Deoxyguanosine C10H13N5O4 YKBGVTZYEHREMT-KVQBGUIXSA-N HMDB0000086 257.102823889 258.110100289 256.095547489 Glycerophosphocholine C8H20NO6P SUHOQUVVVLNYQR-QMMMGPOBSA-N HMDB0000087 45.057849229 46.065125629 44.050572829 Dimethylamine C2H7N ROSDSFDQCJNGOL-UHFFFAOYSA-N HMDB0000089 243.085520541 244.092796941 242.078244141 Cytidine C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB0000092 103.063328537 104.070604937 102.056052137 Dimethylglycine C4H9NO2 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB0000094 192.02700261 193.03427901 191.01972621 "Citric acid" C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB0000097 104.107539075 105.114815475 103.100262675 Choline C5H14NO OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB0000098 150.05282343 151.06009983 149.04554703 D-Xylose C5H10O5 SRBFZHDQGSBBOR-IOVATXLUSA-N HMDB0000099 222.067427636 223.074704036 221.060151236 L-Cystathionine C7H14N2O4S ILRYLPWNYFXEMH-WHFBIAKZSA-N HMDB0000101 251.101839307 252.109115707 250.094562907 Deoxyadenosine C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N HMDB0000107 182.07903818 183.08631458 181.07176178 Galactitol C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N HMDB0000108 46.041864814 47.049141214 45.034588414 Ethanol C2H6O LFQSCWFLJHTTHZ-UHFFFAOYSA-N HMDB0000112 103.063328537 104.070604937 102.056052137 "gamma-Aminobutyric acid" C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB0000115 76.016043994 77.023320394 75.008767594 "Glycolic acid" C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N HMDB0000118 182.057908808 183.065185208 181.050632408 "Homovanillic acid" C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N HMDB0000119 74.00039393 75.00767033 72.99311753 "Glyoxylic acid" C2H2O3 HHLFWLYXYJOTON-UHFFFAOYSA-N HMDB0000121 441.139681375 442.146957775 440.132404975 "Folic acid" C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N HMDB0000122 180.063388116 181.070664516 179.056111716 D-Glucose C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB0000123 75.032028409 76.039304809 74.024752009 Glycine C2H5NO2 DHMQDGOQFOQNFH-UHFFFAOYSA-N HMDB0000124 260.029718526 261.036994926 259.022442126 "Fructose 6-phosphate" C6H13O9P GSXOAOHZAIYLCY-HSUXUTPPSA-N HMDB0000125 307.083805981 308.091082381 306.076529581 Glutathione C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB0000126 172.013674532 173.020950932 171.006398132 "Glycerol 3-phosphate" C3H9O6P AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB0000127 194.042652674 195.049929074 193.035376274 "D-Glucuronic acid" C6H10O7 AEMOLEFTQBMNLQ-WAXACMCWSA-N HMDB0000128 117.053826483 118.061102883 116.046550083 "Guanidoacetic acid" C3H7N3O2 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB0000130 168.042258744 169.049535144 167.034982344 "Homogentisic acid" C8H8O4 IGMNYECMUMZDDF-UHFFFAOYSA-N HMDB0000131 92.047344122 93.054620522 91.040067722 Glycerol C3H8O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB0000133 283.091668551 284.098944951 282.084392151 Guanosine C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB0000134 116.010958616 117.018235016 115.003682216 "Fumaric acid" C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N HMDB0000138 465.309038113 466.316314513 464.301761713 "Glycocholic acid" C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N HMDB0000139 106.02660868 107.03388508 105.01933228 "Glyceric acid" C3H6O4 RBNPOMFGQQGHHO-UWTATZPHSA-N HMDB0000140 811.690118957 812.697395357 810.682842557 Glucosylceramide C48H93NO8 POQRWMRXUOPCLD-XNWFPASESA-N HMDB0000142 46.005479308 47.012755708 44.998202908 "Formic acid" CH2O2 BDAGIHXWWSANSR-UHFFFAOYSA-N HMDB0000143 180.063388116 181.070664516 179.056111716 D-Galactose C6H12O6 WQZGKKKJIJFFOK-PHYPRBDBSA-N HMDB0000145 270.161979948 271.169256348 269.154703548 Estrone C18H22O2 DNXHEGUUPJUMQT-CBZIJGRNSA-N HMDB0000148 147.053157781 148.060434181 146.045881381 "L-Glutamic acid" C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB0000149 61.052763851 62.060040251 60.045487451 Ethanolamine C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-N HMDB0000150 178.047738052 179.055014452 177.040461652 Gluconolactone C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB0000151 272.177630012 273.184906412 271.170353612 Estradiol C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N HMDB0000152 154.026608673 155.033885073 153.019332273 "Gentisic acid" C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N HMDB0000153 288.172544634 289.179821034 287.165268234 Estriol C18H24O3 PROQIPRRNZUXQM-ZXXIGWHRSA-N HMDB0000156 134.021523302 135.028799702 133.014246902 "L-Malic acid" C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB0000157 136.03851077 137.04578717 135.03123437 Hypoxanthine C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB0000158 181.073893223 182.081169623 180.066616823 L-Tyrosine C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB0000159 165.078978601 166.086255001 164.071702201 L-Phenylalanine C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB0000161 89.047678473 90.054954873 88.040402073 L-Alanine C3H7NO2 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB0000162 115.063328537 116.070604937 114.056052137 L-Proline C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB0000163 342.116211546 343.123487946 341.108935146 D-Maltose C12H22O11 GUBGYTABKSRVRQ-DKBJLJRDSA-N HMDB0000164 31.042199165 32.049475565 30.034922765 Methylamine CH5N BAVYZALUXZFZLV-UHFFFAOYSA-N HMDB0000167 119.058243159 120.065519559 118.050966759 L-Threonine C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB0000168 132.053492132 133.060768532 131.046215732 L-Asparagine C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB0000169 180.063388116 181.070664516 179.056111716 D-Mannose C6H12O6 WQZGKKKJIJFFOK-QTVWNMPRSA-N HMDB0000172 131.094628665 132.101905065 130.087352265 L-Isoleucine C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N HMDB0000174 164.068473494 165.075749894 163.061197094 L-Fucose C6H12O5 SHZGCJCMOBCMKK-DHVFOXMCSA-N HMDB0000175 348.047099924 349.054376324 347.039823524 "Inosinic acid" C10H13N4O8P GRSZFWQUAKGDAV-KQYNXXCUSA-N HMDB0000176 116.010958616 117.018235016 115.003682216 "Maleic acid" C4H4O4 VZCYOOQTPOCHFL-UPHRSURJSA-N HMDB0000177 155.069476547 156.076752947 154.062200147 L-Histidine C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB0000181 197.068807845 198.076084245 196.061531445 L-Dopa C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N HMDB0000182 146.105527702 147.112804102 145.098251302 L-Lysine C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB0000186 342.116211546 343.123487946 341.108935146 Alpha-Lactose C12H22O11 GUBGYTABKSRVRQ-XLOQQCSPSA-N HMDB0000187 105.042593095 106.049869495 104.035316695 L-Serine C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB0000190 90.031694058 91.038970458 89.024417658 "L-Lactic acid" C3H6O3 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB0000191 133.037507717 134.044784117 132.030231317 "L-Aspartic acid" C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB0000192 240.023848262 241.031124662 239.016571862 L-Cystine C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N HMDB0000193 192.02700261 193.03427901 191.01972621 "Isocitric acid" C6H8O7 ODBLHEXUDAPZAU-UHFFFAOYSA-N HMDB0000194 240.122240398 241.129516798 239.114963998 Anserine C10H16N4O3 MYYIAHXIVFADCU-QMMMGPOBSA-N HMDB0000195 268.080769514 269.088045914 267.073493114 Inosine C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB0000197 175.063328537 176.070604937 174.056052137 "Indoleacetic acid" C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N HMDB0000201 203.115758031 204.123034431 202.108481631 L-Acetylcarnitine C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N HMDB0000202 118.02660868 119.03388508 117.01933228 "Methylmalonic acid" C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N HMDB0000205 164.047344122 165.054620522 163.040067722 "Phenylpyruvic acid" C9H8O3 BTNMPGBKDVTSJY-UHFFFAOYSA-N HMDB0000206 188.116092388 189.123368788 187.108815988 N6-Acetyl-L-lysine C8H16N2O3 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB0000207 282.255880332 283.263156732 281.248603932 "Oleic acid" C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N HMDB0000208 146.021523302 147.028799702 145.014246902 "Oxoglutaric acid" C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB0000209 136.0524295 137.0597059 135.0451531 "Phenylacetic acid" C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-N HMDB0000210 219.110672659 220.117949059 218.103396259 "Pantothenic acid" C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB0000211 180.063388116 181.070664516 179.056111716 myo-Inositol C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N HMDB0000214 132.089877638 133.097154038 131.082601238 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB0000215 221.089937217 222.097213617 220.082660817 N-Acetyl-D-glucosamine C8H15NO6 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB0000216 169.073893223 170.081169623 168.066616823 Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-QMMMGPOBSA-N HMDB0000217 744.083277073 745.090553473 743.076000673 NADP C21H29N7O17P3 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB0000220 256.240230268 257.247506668 255.232953868 "Palmitic acid" C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB0000221 745.091102105 746.098378505 744.083825705 NADPH C21H30N7O17P3 ACFIXJIJDZMPPO-NCHANQSKSA-N HMDB0000222 399.334858933 400.342135333 398.327582533 L-Palmitoylcarnitine C23H45NO4 XOMRRQXKHMYMOC-OAQYLSRUSA-N HMDB0000224 141.019094261 142.026370661 140.011817861 O-Phosphoethanolamine C2H8NO4P SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB0000225 160.037173366 161.044449766 159.029896966 "Oxoadipic acid" C6H8O5 FGSBNBBHOZHUBO-UHFFFAOYSA-N HMDB0000226 156.017106626 157.024383026 155.009830226 "Orotic acid" C5H4N2O4 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB0000227 148.073558872 149.080835272 147.066282472 "Mevalonic acid" C6H12O4 KJTLQQUUPVSXIM-UHFFFAOYSA-N HMDB0000228 94.041864814 95.049141214 93.034588414 Phenol C6H6O ISWSIDIOOBJBQZ-UHFFFAOYSA-N HMDB0000229 334.056601978 335.063878378 333.049325578 "Nicotinamide ribotide" C11H15N2O8P DAYLJWODMCOQEW-TURQNECASA-N HMDB0000230 309.105981211 310.113257611 308.098704811 "N-Acetylneuraminic acid" C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N HMDB0000232 167.021857653 168.029134053 166.014581253 "Quinolinic acid" C7H5NO4 GJAWHXHKYYXBSV-UHFFFAOYSA-N HMDB0000234 288.20893014 289.21620654 287.20165374 Testosterone C19H28O2 MUMGGOZAMZWBJJ-DYKIIFRCSA-N HMDB0000235 265.112306876 266.119583276 264.105030476 Thiamine C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N HMDB0000237 74.036779436 75.044055836 73.029503036 "Propionic acid" C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-N HMDB0000239 169.073893223 170.081169623 168.066616823 Pyridoxine C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB0000240 81.97246462 82.97974102 80.96518822 Sulfite H2O3S LSNNMFCWUKXFEE-UHFFFAOYSA-N HMDB0000241 562.258005596 563.265281996 561.250729196 "Protoporphyrin IX" C34H34N4O4 KSFOVUSSGSKXFI-UJJXFSCMSA-N HMDB0000243 88.016043994 89.023320394 87.008767594 "Pyruvic acid" C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N HMDB0000244 376.138284392 377.145560792 375.131007992 Riboflavin C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N HMDB0000245 226.095356946 227.102633346 225.088080546 Porphobilinogen C10H14N2O4 QSHWIQZFGQKFMA-UHFFFAOYSA-N HMDB0000246 72.057514878 73.064791278 71.050238478 Tetrahydrofuran C4H8O WYURNTSHIVDZCO-UHFFFAOYSA-N HMDB0000247 182.07903818 183.08631458 181.07176178 Sorbitol C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB0000248 776.686681525 777.693957925 775.679405125 Thyroxine C15H11I4NO4 XUIIKFGFIJCVMT-LBPRGKRZSA-N HMDB0000250 177.943225506 178.950501906 176.935949106 Pyrophosphate H4O7P2 XPPKVPWEQAFLFU-UHFFFAOYSA-N HMDB0000251 125.014663785 126.021940185 124.007387385 Taurine C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB0000252 299.282429433 300.289705833 298.275153033 Sphingosine C18H37NO2 WWUZIQQURGPMPG-CCEZHUSRSA-N HMDB0000253 316.240230268 317.247506668 315.232953868 Pregnenolone C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N HMDB0000254 118.02660868 119.03388508 117.01933228 "Succinic acid" C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB0000256 410.3912516 411.398528 409.3839752 Squalene C30H50 YYGNTYWPHWGJRM-FLHYQJCXSA-N HMDB0000257 113.94453531 114.95181171 112.93725891 Thiosulfate H2O3S2 DHCDFWKWKRSZHF-UHFFFAOYSA-N HMDB0000258 342.116211546 343.123487946 341.108935146 Sucrose C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB0000259 176.094963016 177.102239416 175.087686616 Serotonin C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N HMDB0000262 126.042927446 127.050203846 125.035651046 Thymine C5H6N2O2 RWQNBRDOKXIBIV-UHFFFAOYSA-N HMDB0000263 167.982374404 168.989650804 166.975098004 "Phosphoenolpyruvic acid" C3H5O6P DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB0000265 650.790038137 651.797314537 649.782761737 Liothyronine C15H12I3NO4 AUYYCJSJGJYCDS-LBPRGKRZSA-N HMDB0000267 129.042593095 130.049869495 128.035316695 "Pyroglutamic acid" C5H7NO3 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB0000268 350.245709576 351.252985976 349.238433176 Tetrahydrocorticosterone C21H34O4 RHQQHZQUAMFINJ-DSCSGEDNSA-N HMDB0000269 301.298079497 302.305355897 300.290803097 Sphinganine C18H39NO2 OTKJDMGTUTTYMP-ZWKOTPCHSA-N HMDB0000271 89.047678473 90.054954873 88.040402073 Sarcosine C3H7NO2 FSYKKLYZXJSNPZ-UHFFFAOYSA-N HMDB0000272 185.008923505 186.016199905 184.001647105 Phosphoserine C3H8NO6P BZQFBWGGLXLEPQ-REOHCLBHSA-N HMDB0000273 242.090271568 243.097547968 241.082995168 Thymidine C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N HMDB0000277 379.248759843 380.256036243 378.241483443 "Sphingosine 1-phosphate" C18H38NO5P DUYSYHSSBDVJSM-KRWOKUGFSA-N HMDB0000279 276.132136382 277.139412782 275.124859982 Saccharopine C11H20N2O6 ZDGJAHTZVHVLOT-YUMQZZPRSA-N HMDB0000280 389.95181466 390.95909106 388.94453826 "Phosphoribosyl pyrophosphate" C5H13O14P3 PQGCEDQWHSBAJP-TXICZTDVSA-N HMDB0000283 150.05282343 151.06009983 149.04554703 D-Ribose C5H10O5 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB0000286 566.055020376 567.062296776 565.047743976 "Uridine diphosphate glucose" C15H24N2O17P2 HSCJRCZFDFQWRP-LPTOLDDLSA-N HMDB0000288 324.035866536 325.043142936 323.028590136 "Uridine 5'-monophosphate" C9H13N2O9P DJJCXFVJDGTHFX-XVFCMESISA-N HMDB0000289 168.028340014 169.035616414 167.021063614 "Uric acid" C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB0000291 198.05282343 199.06009983 197.04554703 "Vanillylmandelic acid" C9H10O5 CGQCWMIAEPEHNQ-QMMMGPOBSA-N HMDB0000292 152.033425392 153.040701792 151.026148992 Xanthine C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB0000294 60.03236276 61.03963916 59.02508636 Urea CH4N2O XSQUKJJJFZCRTK-UHFFFAOYSA-N HMDB0000295 404.002196946 405.009473346 402.994920546 "Uridine 5'-diphosphate" C9H14N2O12P2 XCCTYIAWTASOJW-XVFCMESISA-N HMDB0000296 244.069536126 245.076812526 243.062259726 Uridine C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N HMDB0000299 284.075684136 285.082960536 283.068407736 Xanthosine C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB0000300 112.027277382 113.034553782 111.020000982 Uracil C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB0000301 138.042927446 139.050203846 137.035651046 "Urocanic acid" C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB0000303 160.100048394 161.107324794 159.092771994 Tryptamine C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N HMDB0000305 286.229665582 287.236941982 285.222389182 "Vitamin A" C20H30O FPIPGXGPPPQFEQ-OVSJKPMPSA-N HMDB0000306 137.084063979 138.091340379 136.076787579 Tyramine C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N HMDB0000308 374.282095082 375.289371482 373.274818682 "3b-Hydroxy-5-cholenoic acid" C24H38O3 HIAJCGFYHIANNA-QIZZZRFXSA-N HMDB0000315 332.23514489 333.24242129 331.22786849 16-a-Hydroxypregnenolone C21H32O3 ZAKJZPQDUPCXSD-YRWKUUEZSA-N HMDB0000317 132.07864425 133.08592065 131.07136785 "2-Hydroxy-3-methylpentanoic acid" C6H12O3 RILPIWOPNGRASR-RFZPGFLSSA-N HMDB0000318 170.057908808 171.065185208 169.050632408 3,4-Dihydroxyphenylglycol C8H10O4 MTVWFVDWRVYDOR-UHFFFAOYSA-N HMDB0000319 362.20932407 363.21660047 361.20204767 18-Hydroxycorticosterone C21H30O5 HFSXHZZDNDGLQN-ZVIOFETBSA-N HMDB0000321 162.05282343 163.06009983 161.04554703 "2-Hydroxyadipic acid" C6H10O5 OTTXIFWBPRRYOG-UHFFFAOYSA-N HMDB0000325 190.084123558 191.091399958 189.076847158 "3-Hydroxysuberic acid" C8H14O5 ARJZZFJXSNJKGR-UHFFFAOYSA-N HMDB0000326 408.28757439 409.29485079 407.28029799 "1b,3a,12a-Trihydroxy-5b-cholanoic acid" C24H40O5 DAKYVYUAVGJDRK-LFMRMFNLSA-N HMDB0000332 376.188588628 377.195865028 375.181312228 18-Oxocortisol C21H28O6 XUQWWIFROYJHCU-FJNAKSJRSA-N HMDB0000335 286.15689457 287.16417097 285.14961817 16a-Hydroxyestrone C18H22O3 WPOCIZJTELRQMF-QFXBJFAPSA-N HMDB0000336 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-GSVOUGTGSA-N HMDB0000337 120.042258744 121.049535144 119.034982344 "(S)-3,4-Dihydroxybutyric acid" C4H8O4 DZAIOXUZHHTJKN-UHFFFAOYSA-N HMDB0000343 286.15689457 287.16417097 285.14961817 2-Hydroxyestrone C18H22O3 SWINWPBPEKHUOD-JPVZDGGYSA-N HMDB0000345 162.05282343 163.06009983 161.04554703 "3-Hydroxyadipic acid" C6H10O5 YVOMYDHIQVMMTA-UHFFFAOYSA-N HMDB0000347 288.172544634 289.179821034 287.165268234 16b-Hydroxyestradiol C18H24O3 PROQIPRRNZUXQM-ZMSHIADSSA-N HMDB0000350 218.115423686 219.122700086 217.108147286 "3-Hydroxysebacic acid" C10H18O5 OQYZCCKCJQWHIE-UHFFFAOYSA-N HMDB0000352 304.203844762 305.211121162 303.196568362 16a-Hydroxydehydroisoandrosterone C19H28O3 QQIVKFZWLZJXJT-DNKQKWOHSA-N HMDB0000357 104.047344122 105.054620522 103.040067722 "3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-UHFFFAOYSA-N HMDB0000359 434.339609961 435.346886361 433.332333561 "3alpha,7alpha-Dihydroxycoprostanic acid" C27H46O4 ITZYGDKGRKKBSN-HKFUITGCSA-N HMDB0000360 120.042258744 121.049535144 119.034982344 "2,4-Dihydroxybutanoic acid" C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N HMDB0000362 185.99293909 187.00021549 184.98566269 "2-Phosphoglyceric acid" C3H7O7P GXIURPTVHJPJLF-UHFFFAOYSA-N HMDB0000363 332.23514489 333.24242129 331.22786849 17a-Hydroxypregnenolone C21H32O3 JERGUCIJOXJXHF-TVWVXWENSA-N HMDB0000365 290.224580204 291.231856604 289.217303804 Epiandrosterone C19H30O2 QGXBDMJGAMFCBF-QRIARFFBSA-N HMDB0000369 292.240230268 293.247506668 291.232953868 3b,17b-Dihydroxyetiocholane C19H32O2 CBMYJHIOYJEBSB-WTVXNACZSA-N HMDB0000374 330.219494826 331.226771226 329.212218426 17-Hydroxyprogesterone C21H30O3 DBPWSSGDRRHUNT-CEGNMAFCSA-N HMDB0000375 166.062994186 167.070270586 165.055717786 "3-(3-Hydroxyphenyl)propanoic acid" C9H10O3 QVWAEZJXDYOKEH-UHFFFAOYSA-N HMDB0000379 206.042652674 207.049929074 205.035376274 "2-Methylcitric acid" C7H10O7 YNOXCRMFGMSKIJ-UHFFFAOYSA-N HMDB0000380 302.188194698 303.195471098 301.180918298 "2-Hydroxyestradiol-3-methyl ether" C19H26O3 MMKYSUOJWFKECQ-SSTWWWIQSA-N HMDB0000387 216.172544634 217.179821034 215.165268234 "3-Hydroxydodecanoic acid" C12H24O3 MUCMKTPAZLSKTL-UHFFFAOYSA-N HMDB0000394 274.178023942 275.185300342 273.170747542 "3-Hydroxytetradecanedioic acid" C14H26O5 CEDZIURHISELSQ-UHFFFAOYSA-N HMDB0000396 118.062994186 119.070270586 117.055717786 "2-Ethylhydracrylic acid" C5H10O3 ZMZQVAUJTDKQGE-UHFFFAOYSA-N HMDB0000397 154.026608673 155.033885073 153.019332273 "2-Pyrocatechuic acid" C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N HMDB0000405 302.188194698 303.195471098 301.180918298 2-Methoxyestradiol C19H26O3 CQOQDQWUFQDJMK-SSTWWWIQSA-N HMDB0000407 118.062994186 119.070270586 117.055717786 "2-Hydroxy-3-methylbutyric acid" C5H10O3 NGEWQZIDQIYUNV-UHFFFAOYSA-N HMDB0000413 246.146723814 247.154000214 245.139447414 "3-Hydroxydodecanedioic acid" C12H22O5 FYVQCLGZFXHEGL-UHFFFAOYSA-N HMDB0000416 412.191959446 413.199235846 411.184683046 "17-Hydroxypregnenolone sulfate" C21H32O6S OMOKWYAQVYBHMG-QUPIPBJSSA-N HMDB0000418 378.204238692 379.211515092 377.196962292 18-Hydroxycortisol C21H30O6 HESFZGWRDUVOMS-FJNAKSJRSA-N HMDB0000422 146.057908808 147.065185208 145.050632408 "2-Methylglutaric acid" C6H10O4 AQYCMVICBNBXNA-UHFFFAOYSA-N HMDB0000423 182.057908808 183.065185208 181.050632408 "3,4-Dihydroxyhydrocinnamic acid" C9H10O4 DZAUWHJDUNRCTF-UHFFFAOYSA-N HMDB0000424 218.115423686 219.122700086 217.108147286 "2-Hydroxydecanedioic acid" C10H18O5 LPIOYESQKJFWPQ-UHFFFAOYSA-N HMDB0000426 148.037173366 149.044449766 147.029896966 "Citramalic acid" C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N HMDB0000428 148.037173366 149.044449766 147.029896966 "3-Hydroxyglutaric acid" C5H8O5 ZQHYXNSQOIDNTL-UHFFFAOYSA-N HMDB0000429 272.177630012 273.184906412 271.170353612 17a-Estradiol C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N HMDB0000430 416.329045274 417.336321674 415.321768874 "24,25-Dihydroxyvitamin D" C27H44O3 FCKJYANJHNLEEP-OIMXRAFZSA-N HMDB0000434 196.073558872 197.080835272 195.066282472 "Homoveratric acid" C10H12O4 WUAXWQRULBZETB-UHFFFAOYSA-N HMDB0000439 169.037507717 170.044784117 168.030231317 2-Furoylglycine C7H7NO4 KSPQDMRTZZYQLM-UHFFFAOYSA-N HMDB0000440 152.047344122 153.054620522 151.040067722 "3-Hydroxyphenylacetic acid" C8H8O3 FVMDYYGIDFPZAX-UHFFFAOYSA-N HMDB0000442 104.047344122 105.054620522 103.040067722 "(S)-3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-VKHMYHEASA-N HMDB0000448 146.057908808 147.065185208 145.050632408 "Adipic acid" C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N HMDB0000449 350.245709576 351.252985976 349.238433176 5a-Tetrahydrocorticosterone C21H34O4 RHQQHZQUAMFINJ-NZTKVECHSA-N HMDB0000450 162.100442324 163.107718724 161.093165924 5-Hydroxylysine C6H14N2O3 YSMODUONRAFBET-UHNVWZDZSA-N HMDB0000452 103.063328537 104.070604937 102.056052137 "L-alpha-Aminobutyric acid" C4H9NO2 QWCKQJZIFLGMSD-VKHMYHEASA-N HMDB0000459 157.073893223 158.081169623 156.066616823 3-Methylcrotonylglycine C7H11NO3 PFWQSHXPNKRLIV-UHFFFAOYSA-N HMDB0000462 158.043990078 159.051266478 157.036713678 Allantoin C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N HMDB0000464 39.962591155 40.969867555 38.955314755 Calcium Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N HMDB0000468 237.086189243 238.093465643 236.078912843 Biopterin C9H11N5O3 LHQIJBMDNUYRAM-DZSWIPIPSA-N HMDB0000469 142.037842068 143.045118468 141.030565668 5-Hydroxymethyluracil C5H6N2O3 JDBGXEHEIRGOBU-UHFFFAOYSA-N HMDB0000472 220.08479226 221.09206866 219.07751586 5-Hydroxy-L-tryptophan C11H12N2O3 LDCYZAJDBXYCGN-VIFPVBQESA-N HMDB0000473 163.085795313 164.093071713 162.078518913 6-Dimethylaminopurine C7H9N5 BVIAOQMSVZHOJM-UHFFFAOYSA-N HMDB0000474 72.057514878 73.064791278 71.050238478 Butanone C4H8O ZWEHNKRNPOVVGH-UHFFFAOYSA-N HMDB0000479 169.085126611 170.092403011 168.077850211 3-Methylhistidine C7H11N3O2 JDHILDINMRGULE-LURJTMIESA-N HMDB0000481 268.080769514 269.088045914 267.073493114 "Allopurinol riboside" C10H12N4O5 KFQUAMTWOJHPEJ-DAGMQNCNSA-N 161.1051934 162.11247 L-Carnitine C7H15NO3 203.1157534 204.12303 Acylcarnitine-C2 C9H17NO4 217.1314034 218.13868 Acylcarnitine-C3 C10H19NO4 231.1470534 232.15433 Acylcarnitine-C4 C11H21NO4 245.1627034 246.16998 Acylcarnitine-C5 C12H23NO4 259.1783534 260.18563 Acylcarnitine-C6 C13H25NO4 287.2096534 288.21693 Acylcarnitine-C8 C15H29NO4 315.2409634 316.24824 Acylcarnitine-C10 C17H33NO4 343.2722634 344.27954 Acylcarnitine-C12 C19H37NO4 371.3035634 372.31084 Acylcarnitine-C14 C21H41NO4 399.3348634 400.34214 hexadecanoylcarnitine C16:0 C23H45NO4 427.3661634 428.37344 Stearoylcarnitine C25H49NO4 444.3689034 445.37618 3-HydroxyStearoyl-L-carnitine C25H50NO5