#METABOLOMICS WORKBENCH KDSpencer77_20230821_115049 DATATRACK_ID:4237 STUDY_ID:ST002837 ANALYSIS_ID:AN004637 PROJECT_ID:PR001776 VERSION 1 CREATED_ON August 22, 2023, 12:07 pm #PROJECT PR:PROJECT_TITLE Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide PR:PROJECT_TITLE reduce microglial reactivity and are associated with lower anxiety-like behavior PR:PROJECT_SUMMARY Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice PR:PROJECT_SUMMARY and humans. However, the biological pathways behind these behavioral changes are PR:PROJECT_SUMMARY not well understood. To begin to study these pathways, C57BL/6 mice were fed a PR:PROJECT_SUMMARY standard diet with or without GOS supplementation for 3 weeks prior to testing PR:PROJECT_SUMMARY on the open field. After behavioral testing, colonic contents and serum were PR:PROJECT_SUMMARY collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and PR:PROJECT_SUMMARY metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS PR:PROJECT_SUMMARY significantly reduced anxiety-like behavior (i.e., increased time in the center PR:PROJECT_SUMMARY (p < 0.05)). Time in the center was significantly correlated with serum PR:PROJECT_SUMMARY methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of PR:PROJECT_SUMMARY indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing PR:PROJECT_SUMMARY analyses showed that GOS significantly increased Akkermansia, which is known to PR:PROJECT_SUMMARY metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce PR:PROJECT_SUMMARY anxiety-like behavior and affect microglial activity, we first tested mI3A PR:PROJECT_SUMMARY effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced PR:PROJECT_SUMMARY significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then PR:PROJECT_SUMMARY treated mice with an intraperitoneal injection of mI3A or vehicle control, and PR:PROJECT_SUMMARY found that mice given mI3A had lower CCL2 in the prefrontal cortex and PR:PROJECT_SUMMARY hippocampus, as well as a reduction in a composite behavioral score in the open PR:PROJECT_SUMMARY field. Together, these data support a novel pathway through which GOS reduces PR:PROJECT_SUMMARY anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A, PR:PROJECT_SUMMARY which is elevated by GOS, reduces microglial CCL2, which in turn reduces PR:PROJECT_SUMMARY anxiety-like behavior. PR:INSTITUTE National Center for Advancing Translational Sciences PR:LAST_NAME Spencer PR:FIRST_NAME Kyle PR:ADDRESS 9800 Medical Center Dr, Rockville, MD 20850 PR:EMAIL kyle.spencer@nih.gov PR:PHONE 9897084858 #STUDY ST:STUDY_TITLE Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide ST:STUDY_TITLE reduce microglial reactivity and are associated with lower anxiety-like behavior ST:STUDY_TITLE (Blood) ST:STUDY_SUMMARY Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice ST:STUDY_SUMMARY and humans. However, the biological pathways behind these behavioral changes are ST:STUDY_SUMMARY not well understood. To begin to study these pathways, C57BL/6 mice were fed a ST:STUDY_SUMMARY standard diet with or without GOS supplementation for 3 weeks prior to testing ST:STUDY_SUMMARY on the open field. After behavioral testing, colonic contents and serum were ST:STUDY_SUMMARY collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and ST:STUDY_SUMMARY metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS ST:STUDY_SUMMARY significantly reduced anxiety-like behavior (i.e., increased time in the center ST:STUDY_SUMMARY (p < 0.05)). Time in the center was significantly correlated with serum ST:STUDY_SUMMARY methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of ST:STUDY_SUMMARY indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing ST:STUDY_SUMMARY analyses showed that GOS significantly increased Akkermansia, which is known to ST:STUDY_SUMMARY metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce ST:STUDY_SUMMARY anxiety-like behavior and affect microglial activity, we first tested mI3A ST:STUDY_SUMMARY effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced ST:STUDY_SUMMARY significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then ST:STUDY_SUMMARY treated mice with an intraperitoneal injection of mI3A or vehicle control, and ST:STUDY_SUMMARY found that mice given mI3A had lower CCL2 in the prefrontal cortex and ST:STUDY_SUMMARY hippocampus, as well as a reduction in a composite behavioral score in the open ST:STUDY_SUMMARY field. Together, these data support a novel pathway through which GOS reduces ST:STUDY_SUMMARY anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A, ST:STUDY_SUMMARY which is elevated by GOS, reduces microglial CCL2, which in turn reduces ST:STUDY_SUMMARY anxiety-like behavior. ST:INSTITUTE National Center for Advancing Translational Sciences ST:LAST_NAME Spencer ST:FIRST_NAME Kyle ST:ADDRESS 9800 Medical Center Dr, Rockville, MD 20850 ST:EMAIL kyle.spencer@nih.gov ST:PHONE 9897084858 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - NACH-00271 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00272 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00273 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00274 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00275 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00276 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00277 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00278 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00279 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00280 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00281 GROUP_ID:CON #COLLECTION CO:COLLECTION_SUMMARY After euthanasia the serum of the mice were collected and sent to Metabolon Inc CO:COLLECTION_SUMMARY for UPLC-MS Analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY The mice were fed either a control diet or a diet supplemented with 10% TR:TREATMENT_SUMMARY galactooligosaccharide for 3 weeks. After the 3 weeks had elapsed the mice were TR:TREATMENT_SUMMARY euthanized and the colonic contents were collected. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The colonic contents were sent to Metabolon who then performed the sample SP:SAMPLEPREP_SUMMARY preparation prior to UPLC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos early) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative Abundance MS_METABOLITE_DATA_START Samples NACH-00271 NACH-00272 NACH-00273 NACH-00274 NACH-00275 NACH-00276 NACH-00277 NACH-00278 NACH-00279 NACH-00280 NACH-00281 Factors GROUP_ID:GOS GROUP_ID:GOS GROUP_ID:GOS GROUP_ID:GOS GROUP_ID:GOS GROUP_ID:CON GROUP_ID:CON GROUP_ID:CON GROUP_ID:CON GROUP_ID:CON GROUP_ID:CON (N(1) + N(8))-acetylspermidine 1.7983 0.9061 0.3638 0.6105 1.1222 1.0729 1.5457 1.0054 0.6724 1 0.2859 (R)-3-hydroxybutyrylcarnitine 1.4861 1.0788 1.1573 0.7198 0.8987 1.1296 1.1054 1 0.912 0.9315 0.8877 (S)-3-hydroxybutyrylcarnitine 1.224 1 1.5112 0.8001 0.9451 0.988 1.0473 1.37 0.6862 0.7504 1.9016 1-methyl-4-imidazoleacetate 0.9641 0.9245 1.3855 1.2071 1 1.2107 1.253 0.9024 0.9449 0.9048 1.612 1-methyl-5-imidazoleacetate 0.5353 0.8766 1.1309 2.9463 0.8367 1 1.2651 0.8561 1.5061 0.7569 3.5316 1-methylhistamine 0.7993 1.0587 0.7264 0.7842 0.9542 1.2996 1.3728 0.8805 1.0686 1 1.1086 1-methylhistidine 0.4122 0.7994 0.7402 1.5964 1 0.8394 1.0903 0.9905 1.3639 1.0792 1.323 1-methylnicotinamide 0.2598 0.8209 0.8065 0.9084 0.4092 1.2053 1.292 1 1.1767 1.0282 2.1799 1-ribosyl-imidazoleacetate* 0.2534 1 1.1447 2.3815 0.6215 2.2962 2.4263 0.5889 1.5147 0.9323 0.97 2'-deoxycytidine 1.0007 0.6421 0.9694 1.2257 0.7671 0.9436 1.093 1.0525 1 0.7631 1.232 2'-O-methylcytidine 1.1189 0.8633 1.0183 0.8236 0.6594 1.4576 1.5212 1 0.6422 1.1803 0.9202 2-aminoheptanoate 0.8553 0.7379 0.5426 0.4917 0.4458 2.7792 1 1.9736 2.359 1.8999 2.8227 2-hydroxyglutarate 1.2431 1.0365 0.9821 1 1.1695 1.1094 1.0062 0.8242 0.8249 0.8531 0.9365 2-methylbutyrylcarnitine (C5) 2.2649 1.1936 0.9373 0.9531 1.4191 1.2453 1 0.737 0.9806 1.0397 0.9453 2-methylmalonylcarnitine (C4-DC) 0.621 0.8126 1.545 0.621 1.0062 0.9938 0.621 2.1109 0.621 0.6289 2.5524 2-oxoarginine* 0.6087 1.1178 1.1369 1 0.8565 1.1458 0.9654 0.8083 1.0149 0.9202 1.1741 3-amino-2-piperidone 2.2092 0.8889 0.9592 1 0.9086 0.9665 1.0082 1.4784 1.1228 0.7844 4.0437 3-aminoisobutyrate 3.003 0.635 1 0.5858 0.8686 1.3657 0.5168 2.0032 0.8437 1.3662 1.8237 3-hydroxyhexanoylcarnitine (1) 0.8765 0.8774 0.3989 1.6682 1.1604 0.3989 0.3989 0.4433 1.1226 0.3989 1.5925 3-hydroxyhexanoylcarnitine (2) 1 1.0989 1.0199 1.188 0.9107 0.9997 1.1155 0.8811 0.9518 0.9917 1.6403 3-methylcrotonylglycine 0.4999 0.6256 1.1241 1.412 0.9109 1.5782 1.113 0.7401 1 0.5792 1.2787 3-methylcytidine 0.8694 0.9932 0.662 1.2446 1.0127 0.4907 2.256 1.0068 0.748 1.0243 0.4907 3-methylhistidine 0.6674 0.9938 0.8727 0.6833 1.2066 0.9273 1.2348 1.0151 1 1.1314 1.2499 3-phosphoglycerate 0.5892 0.5644 2.7716 0.6375 0.3355 1.0338 0.3131 1.0602 1.3781 1 6.9425 3-ureidoisobutyrate 11.237 0.5038 0.6591 1.3409 0.5038 0.5038 0.5038 0.5038 0.5038 0.5038 0.5038 3-ureidopropionate 2.3325 0.8429 0.6074 0.9774 1.5042 1 1.1678 0.9917 1.0379 1.0019 0.7245 4-acetamidobutanoate 0.6957 1.401 0.9293 0.4593 1.6922 0.8998 1 0.9456 1.2295 1.0693 1.2645 4-guanidinobutanoate 0.8337 1.112 1.4162 0.8563 1.3779 1.1463 0.7423 0.5525 1.419 0.7252 1 4-hydroxybutyrate (GHB) 0.7196 1 1.1017 0.5514 0.9095 3.2501 1.9263 1.8101 0.8672 2.3942 0.7451 4-imidazoleacetate 0.9665 0.4841 1 1.0189 0.6306 1.0869 1.2835 0.7728 1.0931 0.7646 1.549 5,6-dihydrothymine 2.3208 0.591 1 1.6276 2.3126 0.5371 1.6817 0.9505 0.8296 0.6488 1.3023 5-(galactosylhydroxy)-L-lysine 0.5006 0.5784 1.1099 1.1252 0.5006 0.5006 1.0874 0.5748 1 0.8954 2.382 5-aminovalerate 2.6266 0.8988 0.7909 0.4854 2.2817 1.0031 0.9546 0.4854 1.6317 0.9969 2.8677 5-hydroxylysine 0.7003 0.8711 0.7382 0.8723 1.354 1.0356 1.186 1.141 1 1.2338 0.879 5-methyl-2'-deoxycytidine 0.9201 0.7124 0.9957 1.0338 0.687 1.0316 1.2037 1.0265 0.8782 1 1.2519 5-methylcytidine 0.8628 0.5901 1.1715 1.1268 0.6247 1.0865 1.3927 1.0402 0.902 0.7936 1 5-methylthioadenosine (MTA) 0.819 0.9653 1.5803 0.8827 0.9285 1.0657 0.9174 1 1.1569 1.0712 2.4514 5-methylthioribose** 0.6904 0.8813 1 0.943 1.4944 0.9798 0.9212 1.4106 1.0417 1.1422 1.3317 7-methylguanine 1 0.7816 1.2219 1.0248 0.6534 1.0865 1.2895 0.9516 0.8277 0.8686 1.5506 acetylcarnitine (C2) 1.0076 0.9604 1.0458 0.9508 0.9646 0.9903 1 1.0076 1.0478 0.9181 1.0961 adenine 0.6972 0.9866 1.118 0.695 0.8119 1.5727 2.4882 0.9444 1.0491 1.1293 1 adenosine 0.0483 1.1057 0.4436 1.9446 1.0325 1 1.411 0.9322 1.7702 0.7879 0.7709 adenosine 5'-monophosphate (AMP) 0.0041 1.1083 0.6541 0.8772 0.5671 1.2357 1.2353 0.4645 1.4719 1 1.1349 adipoylcarnitine (C6-DC) 1.8424 1 1.565 0.864 1.0392 1.0624 1.2075 0.9547 0.8042 0.7515 0.5457 alanine 1.1882 1.0248 0.9389 0.8233 1.1507 0.9942 1 0.989 0.9962 1.0343 1.3266 anserine 0.5618 0.9 1 0.7399 1.0669 1.1249 1.0598 0.9617 0.8145 1.064 1.067 anthranilate 1.036 0.7315 0.9659 0.5542 1.0618 1 0.6629 0.602 1.1773 1.2114 1.2339 argininate* 0.3952 1.2958 1.1458 0.8637 0.959 1.63 1.649 0.8853 1 1.2922 0.5801 arginine 0.4449 0.8727 0.9142 1.0844 1.0414 1.0001 0.8116 0.9906 1.1052 1 1.3277 argininosuccinate 0.8415 1.5 1.2918 1.5849 1.8889 0.905 1 0.3956 0.8715 0.7987 1.107 asparagine 1.7782 0.9571 0.9476 1 1.1974 1.0068 0.9388 0.9778 1.1903 0.9836 1.4272 aspartate 1.1244 0.8662 0.9142 1.1737 1 0.9928 0.8994 1.0104 1.08 0.9617 2.1332 beta-alanine 0.8838 0.8491 0.9445 1.045 1 1.0457 1.2646 0.8575 0.9066 1.1881 1.295 beta-hydroxyisovaleroylcarnitine 1.0555 0.9885 0.9276 1.079 1.0366 1.0641 1.2841 1 0.8341 0.8134 0.7681 betaine 1.8811 0.8441 0.9317 1.0124 0.7552 1.0304 1.076 0.8959 1 0.9711 1.013 butyrylcarnitine (C4) 1.1405 1.3617 1.0528 1.0635 1 0.8215 0.7824 0.6354 1.0395 0.831 0.8556 carboxyethyl-GABA 0.7768 1 0.7844 2.1074 0.7856 1.7309 1.4806 0.808 1.3732 0.7691 1.3494 carnitine 1.0472 0.8722 0.9218 1.1954 1.0044 0.9903 1 0.8487 1.2047 0.9273 1.3036 carnosine 0.5108 0.8447 0.8446 0.7715 1.0433 1 1.049 1.321 0.8409 1.0661 1.5965 choline 0.9022 0.8774 0.9718 1.2202 0.8495 1.0281 1 0.8618 1.0295 1.0219 1.3094 choline phosphate 0.6864 0.9139 1.7201 0.9699 1 0.9683 1.3054 1.1349 1.0876 0.9288 2.265 citrulline 1.009 0.9515 0.8992 0.9846 1.0012 1 0.8434 0.8923 1.1036 1.0098 1.2327 creatine 0.8792 1 1.3556 1.6031 0.9665 0.9567 1.0147 0.8589 1.1044 0.8728 2.3596 creatinine 0.9747 0.8638 1.2259 1.4756 0.881 1.2681 1.2753 0.906 1 0.886 1.6005 cystathionine 1 0.8546 1.7272 2.074 0.9187 1.0942 1.5068 0.7191 0.9484 0.825 1.7694 cysteine 0.5481 1.039 1.0059 0.9744 1.0475 0.9251 1.3255 0.9358 0.8025 1 1.5727 cysteine sulfinic acid 0.7246 1.1057 0.9517 1 0.8749 1.0263 1.2532 0.7426 1.4451 1.0785 0.7192 cysteine-glutathione disulfide 0.5719 1.0054 0.9566 0.5844 0.8105 1.0083 1.1769 0.6006 1 1.0335 1.1017 cysteinylglycine disulfide* 0.8261 0.8261 0.8261 1 1.2835 1.3588 1.71 0.9873 0.8636 1.2689 0.9739 cystine 0.4162 1 0.4364 0.6195 1.1313 0.6709 0.4341 1.2664 1.7683 1.1519 1.3266 cytidine 1.135 0.6407 1 1.1327 0.5798 1.2702 1.3657 0.6926 0.8981 0.7791 1.1303 cytidine 2' or 3'-monophosphate (2' or 3'-CMP) 0.393 0.8442 1.5895 0.6075 0.2818 1.0012 1.2831 1 1.4245 0.7655 5.1983 cytidine 5'-monophosphate (5'-CMP) 0.6902 0.8611 1.4137 1 0.9922 1.1393 0.9637 1.2033 1.2113 0.8877 2.7323 cytosine 1.6093 0.5021 1.1529 1.9606 0.3856 0.7521 0.9433 0.3856 1.0567 0.6959 1.4911 deoxycarnitine 1.3895 0.9421 1.082 1 0.8998 0.9774 1.1617 0.8324 0.9409 1.0071 1.0136 dihydroxyacetone phosphate (DHAP) 0.2963 1.3394 1.0846 1.265 0.5508 0.9723 0.9655 1 1.6357 0.3881 6.5478 dimethyl sulfone 1.4981 0.8495 1.608 0.4774 1 0.4774 0.4774 1.3169 0.4774 0.4774 0.8429 dimethylarginine (SDMA + ADMA) 0.803 0.8093 0.8527 0.7507 1 1.024 1.0262 1.0474 0.9585 1.1194 1.136 dimethylglycine 1.6908 1 0.9963 1.2516 0.8749 0.931 1.1424 0.8496 1.0168 0.8894 1.0588 ergothioneine 1.0749 0.853 1.9807 0.5056 0.6672 1.0095 0.8979 1 0.4713 1.0791 1.0099 ethyl alpha-glucopyranoside 0.4899 0.4899 0.4899 1.7465 0.4899 1.4427 0.5019 0.5573 0.4899 0.4899 3.4904 formiminoglutamate 3.3088 1 0.75 0.7958 1.5486 0.7952 1.2317 0.6052 1.19 0.4486 1.3053 fructosyllysine 0.6409 1.0948 0.8042 1.1827 1 0.8659 0.8275 0.6509 1.3044 1.1508 1.342 gamma-glutamyl-2-aminobutyrate 1.6491 0.8478 0.9489 0.5556 1.793 0.5556 0.5556 0.5556 1.1259 1 0.5556 gamma-glutamyl-alpha-lysine 0.7119 0.898 0.9386 1 1.5064 1.1824 0.9271 1.3645 0.8952 1.0444 1.0881 gamma-glutamyl-epsilon-lysine 0.4469 0.7847 1.0799 4.3617 1.0559 0.795 1 0.9817 1.2165 0.9316 3.2431 gamma-glutamylalanine 1.6555 0.5971 0.5471 1.8133 0.7708 1.5837 1.0471 0.5471 0.9529 0.5471 0.5471 gamma-glutamylcitrulline* 1.1134 1.0176 0.5315 1.2233 0.9181 1.1763 1 0.6174 0.9475 1.0099 0.195 gamma-glutamylglutamate 1.5331 0.8628 1.2208 0.9018 1.2395 1.1403 1 0.9145 0.9444 0.9463 1.0103 gamma-glutamylglutamine 1.5405 0.9645 0.6525 1.0141 1.149 1 0.8996 0.8961 1.0427 1.0318 0.535 gamma-glutamylglycine 0.9362 0.9785 1.0541 0.9568 1 0.9696 1.0499 1.0598 0.8683 1.0326 1.0596 gamma-glutamylhistidine 1.2506 1.1275 0.8227 1.347 1 0.7366 0.7257 0.7103 1.2862 0.9978 1.8263 gamma-glutamylisoleucine* 0.8044 1 0.9245 1.0832 1.592 1.0479 0.9284 1.0574 0.9455 0.8691 1.1606 gamma-glutamylleucine 1.0155 1.062 0.9247 0.8391 1.8149 0.9769 0.7969 1.1086 1 0.9621 1.2243 gamma-glutamylmethionine 1 1.1297 0.2828 1.0989 1.1297 1.0843 0.8564 0.4909 1.1204 0.9358 0.0771 gamma-glutamylphenylalanine 2.2622 1 0.9575 0.8742 1.7329 1.0857 0.8642 1.1013 0.8732 0.9919 1.0121 gamma-glutamylserine 1.232 0.9445 0.7436 0.9789 1.1578 0.8718 0.8907 1.0658 1.0316 1 1.1924 gamma-glutamylthreonine 0.7942 0.8781 0.9738 1.1774 1.1181 1.0681 0.9734 1.0572 0.9542 1 1.2075 gamma-glutamyltryptophan 3.0619 0.9731 0.82 0.7577 2.0039 1.1473 0.7577 1.3602 1 0.7859 0.7577 gamma-glutamyltyrosine 2.5705 1.0297 1 1.5141 2.02 0.8175 0.7834 0.9324 0.8446 0.9249 1.7155 gamma-glutamylvaline 0.8669 0.9547 1.0741 1.068 1.4412 1.0073 0.871 1 0.8749 0.9082 1.2248 glutamate 1.3041 0.8672 1.3119 0.9775 1.2374 1.0681 0.9613 0.8686 1 0.9548 1.5775 glutamine 1.6041 0.8328 0.9456 0.8427 1.0448 1.04 1 0.9974 1.0307 0.9432 1.1289 glutarylcarnitine (C5-DC) 2.5089 1.3381 2.2632 0.5671 0.6014 1.0251 1.3993 0.9315 0.5753 1 0.4404 glutathione, oxidized (GSSG) 0.484 0.9266 1.774 1.4829 0.4931 0.839 1 0.7386 1.7056 1.0522 2.8564 glycerol 3-phosphate 0.7977 0.9143 1.3509 1.4023 0.9744 1 1.0296 0.94 1.14 0.9833 2.1167 glycerophosphorylcholine (GPC) 0.6557 0.998 1 1.1289 0.9921 1.2259 0.9881 0.8437 1.2347 1.1765 1.2575 glycerophosphoserine* 0.6742 1 1.2633 1.0218 0.8302 0.9255 0.8655 0.8637 1.5312 1.3304 2.0844 glycine 1.0394 1 1.0359 0.9395 0.9236 0.9689 1.0641 0.9825 0.9862 1.022 1.2753 glycylvaline 1.6907 1.1934 1.0224 0.8134 0.9354 1 0.6731 0.8647 1.3944 0.7945 1.2085 guanidinoacetate 2.2274 1.077 1 2.0112 0.7259 0.8143 0.8708 0.5648 1.3963 0.7638 2.9581 guanosine 5'- monophosphate (5'-GMP) 0.0065 0.9032 0.8222 1.2662 0.6739 1.1498 1.1078 0.6801 1.5065 1 1.6007 hexanoylcarnitine (C6) 1.5219 1.4535 0.9667 1 0.8497 1.0091 1.0154 0.6653 1.0474 0.7661 0.6647 histamine 1.0646 0.797 2.288 0.8094 1.3294 1 0.749 0.8697 0.8693 1.0239 3.7063 histidine betaine (hercynine)* 1.2697 0.7561 1.3439 0.5891 0.9535 1.1251 0.4669 0.3804 1.0356 1 1.4999 homoarginine 1.1729 0.9187 0.8461 0.7999 1.3239 1.1532 0.8451 1.0587 1 1.1368 0.9195 homocitrulline 0.6608 1.0323 0.8875 0.5152 1.4097 0.8899 1 1.4201 0.5152 1.2565 0.5152 homostachydrine* 0.2986 0.2986 0.2986 0.9021 0.2986 1.1465 0.4979 1 1.812 0.2986 1.5358 hydroxy-N6,N6,N6-trimethyllysine* 0.5321 0.8867 1.8438 0.9257 0.5974 1.1102 1.1073 1 0.8504 1.6758 2.0013 hydroxyasparagine** 0.5226 0.8571 0.8469 1.0608 0.9757 1 1.0466 1.1487 0.8731 1.0116 1.1809 imidazole lactate 0.7138 0.75 1.4367 1.942 0.5225 1.352 1.7012 0.717 1 0.86 1.2652 imidazole propionate 0.6111 1.2804 2.0086 0.6264 1.0001 1.9636 0.9628 0.4152 1 0.4659 1.2709 indoleacetate 1.5741 1.2356 0.9453 1.3519 1.9923 0.628 0.795 0.5955 0.7593 1 1.118 indolelactate 1.6131 1.0359 1 1.2998 1.2882 0.831 1.0706 0.8659 0.9844 0.8424 0.914 indolepropionate 1.0962 0.5022 0.5626 0.3704 0.5864 1.1743 1 1.0122 1.2208 1.2215 0.3598 indolin-2-one 1 0.7563 1.293 0.6951 0.247 1.1317 1.0491 0.7149 0.8802 1.0532 1.2986 inosine 5'-monophosphate (IMP) 0.4668 1.4172 1.2558 1.008 0.4668 0.8438 0.992 0.508 1.2297 0.722 2.7829 isobutyrylcarnitine (C4) 1.6824 1.141 1.1677 0.6751 1 1.2501 1.0831 0.7062 0.9359 0.7842 0.5247 isocaproylcarnitine 1.4998 1.2727 1.38 0.9312 1 1.1015 1.3021 0.7497 0.96 0.711 0.5521 isocitrate 0.7621 0.9191 1.0476 1.1065 1.4904 0.7086 1.5628 0.7985 1 0.6919 1.3237 isoleucine 1 0.9017 0.8628 0.8179 1.1972 1.1415 1.1055 0.9203 1.2129 0.8713 1.1 isovalerylcarnitine (C5) 1.1663 1.1152 1 0.6643 1.1555 0.8797 0.4206 0.7394 1.1997 0.3912 1.0193 kynurenine 1.3328 0.8637 1 1.0945 1.0125 1.0245 0.7678 0.7339 0.9858 0.7527 1.1397 leucine 0.9516 0.9428 0.9305 0.7395 1.265 1.1302 1.0592 1 1.2074 0.945 1.0595 lysine 0.9398 0.8798 0.9236 0.938 1.1923 1.0587 0.9361 1.1362 1.1078 1 1.1964 methionine 1.1858 1 0.9354 0.901 1.1703 0.9806 0.8924 1.1068 1.0978 0.9388 1.2928 methionine sulfone 2.1728 1.1969 1.1269 0.9783 1.3114 1.0672 1 0.7597 0.5625 0.6075 0.8041 methionine sulfoxide 1.4871 1 0.7741 0.8388 1.643 1.2091 0.6913 0.7623 1.4497 0.9079 1.2326 methyl indole-3-acetate 2.9367 1.256 0.9473 2.5444 0.838 0.9788 0.4779 1.0737 1.1153 0.8865 1 methylphosphate 1.6107 0.7296 1.6057 0.9714 0.649 0.9579 0.8357 1 1.6246 1.1288 3.4646 mevalonolactone 0.9932 1 1.1552 0.9065 0.664 1.6171 0.5249 1.2652 0.9473 1.6207 1.9296 N,N,N-trimethyl-5-aminovalerate 0.9385 0.9444 1 0.7297 1.0279 1.2664 0.7905 1.0469 0.6995 1.2001 1.0265 N,N,N-trimethyl-alanylproline betaine (TMAP) 0.6572 0.9651 2.1388 0.9007 1.403 0.9614 1.0731 2.3425 0.742 1 4.1315 N,N-dimethylalanine 0.1973 0.285 0.1973 1.6726 0.7185 1.0559 0.9441 4.0694 4.0092 0.1973 0.1973 N-acetyl-1-methylhistidine* 0.3676 0.7959 1.2001 1.3463 0.4979 1 1.5066 0.539 1.0287 0.7315 1.4385 N-acetyl-3-methylhistidine* 0.2966 0.8378 1.3885 1.9808 0.2966 1.1701 1.1795 0.4125 0.9938 0.5909 1.0062 N-acetyl-aspartyl-glutamate (NAAG) 0.7133 0.8808 1.0412 1.0217 0.853 0.9294 1.0545 1.2407 1 0.9713 1.1948 N-acetyl-isoputreanine 1.3904 0.8752 0.8752 0.8752 0.922 0.9567 2.0446 0.8752 0.8752 1.0433 0.8752 N-acetylarginine 0.7652 1.2356 1.1102 0.9832 1.0901 1 0.6462 0.6859 1.1628 0.8389 1.0131 N-acetylasparagine 1.2183 1.0958 0.9163 0.8353 1.2734 0.7892 0.6034 1 1.0227 0.8198 1.3751 N-acetylcarnosine 0.6102 0.4947 1.5861 0.7348 0.7897 1.2397 1.2103 0.4947 1.3355 0.7509 1.2421 N-acetylglucosamine/N-acetylgalactosamine 0.7955 0.9774 0.8015 1.1589 1.1563 0.9757 0.9958 1.0465 1.2293 1 1.443 N-acetylglucosaminylasparagine 0.7509 0.8815 2.2698 0.8356 0.7824 1.0911 1 0.9763 1.1812 1.573 2.6456 N-acetylglutamate 1 1.0036 1.2695 1.1826 1.1558 0.8105 0.8224 0.8297 0.7463 0.6126 1.0258 N-acetylglutamine 0.7351 1 0.754 0.8087 1.2248 0.9054 0.8532 1.0091 1.5798 1.2314 1.6197 N-acetylhistidine 0.9632 0.9625 1.2285 1.6742 0.853 1.3408 1.3058 0.5924 1.0494 0.787 1 N-acetylkynurenine (2) 1.674 1.4686 1.2132 1.3883 0.7162 1 0.5496 0.6219 0.5496 0.5496 0.7947 N-acetylmethionine sulfoxide 1.2364 1 0.5532 0.6798 1.9092 1.2368 0.5485 0.5988 1.5571 0.7067 1.1135 N-acetylproline 2.2512 1.034 0.6924 0.799 1.671 1 0.3249 0.4505 2.3818 0.8922 1.4495 N-acetylputrescine 1.4336 0.9947 0.7048 0.844 0.998 1.0925 1.3326 1.0257 1 0.9935 1.2915 N-alpha-acetylornithine 2.1842 0.3936 1.0294 1.9242 0.2973 1.0399 0.6732 0.2973 1 0.2973 0.5789 N-glycolylneuraminate 0.6968 0.8354 1.3151 1.4638 0.9944 0.8254 1.0774 1 1.2143 0.967 3.0489 N-methylproline 0.8845 0.7749 1.0767 0.9273 0.9124 1 0.858 1.1216 2.7278 1.8488 1.645 N-monomethylarginine 1.0383 0.823 0.9157 0.8203 0.7714 1 1.0708 1.0221 0.942 1.1433 1.0404 N1-Methyl-2-pyridone-5-carboxamide 0.6428 0.6 1.0417 2.2989 0.7748 1.6565 1.5944 0.3078 0.742 1 2.2623 N1-Methyl-4-pyridone-3-carboxamide 0.4815 0.7723 0.9306 2.6957 0.6118 1.6053 2.1078 0.9648 1 1.0666 2.5988 N1-methyladenosine 0.92 0.9021 0.9901 0.9205 1 1.169 1.2753 1.1079 0.9338 1.1213 1.4611 N1-methylinosine 0.596 0.7398 1.1395 1.3494 0.8293 1.5088 1.4415 0.8254 0.9188 1 1.4245 N2,N2-dimethylguanosine 1.6478 0.7235 1.0878 1.2934 0.6357 1 1.358 0.8274 0.8253 0.9279 1.1577 N2-acetyl,N6,N6-dimethyllysine 0.6291 0.8467 0.9327 1.0646 0.6627 1.2349 1.4795 0.6291 1.3051 0.9354 1.1508 N4-acetylcytidine 0.5637 0.5638 1.1603 0.5637 0.5637 1.303 2.0271 0.8397 0.5637 0.7354 2.2398 N6,N6,N6-trimethyllysine 0.831 0.793 1.6205 0.6749 0.7406 1.1129 0.78 1 1.1653 1.6344 2.182 N6,N6-dimethyllysine 0.877 0.8667 0.8682 0.8554 1.0011 1.0605 1.1402 1.0626 1 1.1158 0.9537 N6-carboxymethyllysine 0.6789 0.6248 1.4762 0.6553 0.5165 1.1465 0.7266 1 1.0745 1.2876 2.5123 N6-methyllysine 1.4628 0.978 0.802 1 1.5734 0.9303 0.9797 1.1456 1.0592 0.954 1.1528 nicotinamide 0.8385 0.7738 1.6489 0.9633 0.6205 1.224 1.0762 0.8517 1 1.0388 1.9717 nicotinamide N-oxide 0.1165 0.676 1 1.1382 0.5911 0.9091 0.5989 1.1182 1.3648 1.1034 1.8573 nicotinamide ribonucleotide (NMN) 2.6353 0.9421 1.737 0.5541 0.8629 1.5343 0.5541 0.9636 1 2.716 0.5541 nicotinamide riboside 0.8195 1.208 0.988 0.6895 0.7373 1 1.3827 0.26 1.1918 1.0118 1.0733 nicotinate ribonucleoside 2.1055 1.7667 1.2584 0.6665 1 0.9871 1.0425 0.8379 0.9271 1.1742 0.3718 ophthalmate 3.4844 0.7372 3.702 1.3755 0.7422 1.2113 1 0.6892 0.6307 0.7676 1.829 ornithine 2.1129 1.0284 0.9113 0.8483 1.0436 0.9649 1.063 0.8258 1.2477 0.9493 1 pantothenate 1 1.0212 1.1773 0.8991 1.1227 0.7758 1.0797 0.9268 0.9348 0.8201 1.3341 phenylacetylglycine 0.2899 0.9764 0.9611 0.7305 0.4807 1.1927 1 1.1743 1.4058 1.4507 2.1144 phenylalanine 1.572 0.9504 0.9679 0.8743 1.1014 1.1331 1.117 0.984 1.1651 0.9602 1 phosphate 0.7722 0.8066 1.0324 1.3788 0.7541 1.011 1 0.9787 1.2744 0.9684 2.5392 picolinate 1.1878 1.1238 1.0793 1.1779 1.0789 0.7542 0.597 0.4808 0.5679 0.5373 1 picolinoylglycine 1 0.8984 1.6862 2.2354 0.518 1.5711 1.3814 0.786 0.7458 0.4084 5.5468 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) 0.944 0.844 2.4421 0.2451 2.3267 0.4085 1.31 1.056 0.672 1.6639 0.2451 pipecolate 0.5061 0.7142 0.9827 0.9241 1.0762 1.3094 1.2963 0.8907 1 1.1426 1.1925 pro-hydroxy-pro 0.7368 0.5219 1.2598 0.8786 0.6767 1.4001 1.5573 1 1.0835 1.2351 0.9721 proline 1.2899 1.0822 0.964 0.9388 1.3553 1 0.7931 0.8538 1.1204 0.9234 1.6898 prolylglycine 1.3889 0.6539 1.1431 1.0103 0.5188 1.6406 1.2601 0.7348 1 0.6438 0.851 propionylcarnitine (C3) 1.4931 1.1274 0.9652 0.7228 1.3464 0.9588 1 0.7751 1.0302 1.03 0.585 putrescine 0.954 0.9276 0.683 0.6964 0.9701 1.2535 1.1319 1 1.0051 1.0281 1.0947 pyridoxal 0.9275 1.0907 0.9504 1.3479 1.2784 0.9556 1.0356 1 0.9088 0.7395 1.3516 pyridoxamine 0.8796 1.2479 0.4216 1.772 1.1299 1 0.5755 0.4216 0.4216 0.8299 3.3735 pyroglutamine* 1.4636 0.717 1.2445 1.4194 0.6403 1.0172 1 0.6281 0.8931 0.6827 1.4417 quinolinate 0.7084 1.4963 1.8698 1.3015 1.2652 1 0.6593 0.4045 0.8377 0.8321 1.6458 S-1-pyrroline-5-carboxylate 1.4684 0.8432 1.1578 0.6291 1 0.6164 0.692 1.07 1.1749 0.7223 2.4014 S-methylcysteine sulfoxide 2.2688 0.6747 0.6747 0.6747 1.187 0.813 0.6747 0.6747 0.6747 0.6747 0.6747 S-methylmethionine 18.7042 7.5125 7.0648 0.5466 0.9013 0.0786 0.1333 0.0645 1 1.8324 4.2991 sarcosine 1 1.2352 1.5457 0.5432 1.1166 1.0768 1.0527 0.7033 0.8133 0.5924 0.8174 serine 1.4584 0.9892 0.967 0.9949 1 0.9834 1.0058 1.0211 1.0893 0.9891 1.447 serotonin 0.8128 1.1186 0.6505 1.3308 1 1.5155 1.6056 0.9159 1.3045 0.889 0.5277 spermidine 0.9365 0.8983 1.5006 0.6136 0.9204 1 1.3222 1.2908 0.6121 1.719 1.3172 spermine 0.544 0.463 2.9337 0.463 0.835 0.9472 1.8636 3.1886 0.463 1 1.2809 stachydrine 0.4841 2.5042 2.2539 1.4706 1 0.2808 0.9851 0.4769 1.2531 0.813 1.9187 succinylcarnitine (C4-DC) 0.7859 0.8201 2.2125 0.6529 1 1.199 0.753 1.3087 0.7602 1.0468 4.3283 taurocyamine 0.2532 0.2532 1.3074 1.0437 0.9563 0.2532 0.2532 0.6474 0.2532 0.2532 1.2708 thiamin (Vitamin B1) 0.2652 1.9825 1.3292 0.8803 1.0282 0.9609 1.7704 1.2271 0.803 1 0.7661 thiamin monophosphate 0.6495 1.3745 1.282 0.6495 0.6495 1.2283 1.6241 1 0.6616 0.7632 0.9461 thioproline 0.248 1.2086 1 1.4056 1.3298 0.7542 1.6689 0.6653 0.6913 0.7185 1.6846 threonine 1 0.971 0.8966 0.9179 1.1124 1.0564 0.9424 1.0125 1.0638 0.9189 1.2188 tigloylglycine 0.6211 1.098 1.204 0.9717 1.4908 2.5691 2.2721 0.7193 1 0.8648 0.5333 tiglylcarnitine (C5:1-DC) 1 1.1677 0.9139 0.4104 1.1851 0.4104 0.4104 0.651 0.4104 0.4104 2.0695 trans-4-hydroxyproline 0.5881 0.8623 0.6857 0.8807 1.0622 1 0.9908 1.094 1.1485 1.1152 1.4343 trans-urocanate 3.0779 0.7625 0.5014 0.6737 2.1972 0.5043 1 6.2528 1.016 0.4606 16.9707 trigonelline (N'-methylnicotinate) 0.2216 2.5046 0.9218 1 2.4647 0.6612 1.3401 0.6567 0.5119 1.1951 1.0699 trimethylamine N-oxide 0.2665 0.5633 1.0025 0.8735 1.2393 1.4464 1.0292 1.3216 1 0.7602 0.7042 tryptophan 1.5923 0.8596 0.9469 0.8507 1.1821 1.0788 0.8481 1.0177 1.1568 0.9559 1 tyrosine 2.2678 1.0567 0.9265 0.9331 1.6061 1.0426 0.9577 1 0.9694 0.9672 1.2054 uracil 1.4612 0.9642 0.7686 0.7406 0.8854 1.0067 1.11 0.9698 1 1.2626 1.1017 urea 0.7417 1.0383 1.1072 1.1437 0.968 1.0007 0.9858 0.9684 1 0.859 1.2732 uridine 5'-monophosphate (UMP) 0.6485 1.0448 0.8664 1.1076 0.6807 0.9431 1.0686 0.6485 1.505 0.9552 2.1288 valine 1.1445 1 0.9413 0.7092 1.131 1.1859 1.0255 0.9983 1.072 0.8325 0.9894 valylglycine 0.6156 0.6156 0.6156 0.6156 0.6156 0.6156 1.3844 0.6156 0.6156 0.6156 0.6156 xanthurenate 1 1.4199 0.7742 1.3634 1.2936 0.8404 0.8549 0.8169 1.0422 0.8871 2.1773 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID RI MASS CAS PUBCHEM CHEMSPIDER KEGG HMDB_ID (N(1) + N(8))-acetylspermidine Amino Acid Polyamine Metabolism 57814 LC/MS Pos Early 100016038 3080 188.17574 (R)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 43264 LC/MS Pos Early 100003926 2400 248.14925 53481617 HMDB13127 (S)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 52984 LC/MS Pos Early 100009271 2340 248.14925 HMDB13127 1-methyl-4-imidazoleacetate Amino Acid Histidine Metabolism 32350 LC/MS Pos Early 100001208 2064 141.06586 2625-49-2 75810 68319 C05828 HMDB02820 1-methyl-5-imidazoleacetate Amino Acid Histidine Metabolism 62946 LC/MS Pos Early 100002910 1989 141.06586 4200-48-0 6451814 4954265 HMDB04988 1-methylhistamine Amino Acid Histidine Metabolism 43831 LC/MS Pos Early 100001204 3040 126.10258 501-75-7 3614 3488 C05127 HMDB00898 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Pos Early 100001051 2755 170.09241 332-80-9 92105 83153 C01152 HMDB00001 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27665 LC/MS Pos Early 55 1940 137.07094 1005-24-9 457 8305504 C02918 HMDB00699 1-ribosyl-imidazoleacetate* Amino Acid Histidine Metabolism 61868 LC/MS Pos Early 100001668 2006 259.09247 29605-99-0 5117448 4292299 C05131 HMDB02331 2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 15949 LC/MS Pos Early 100000125 2193 228.09789 951-77-9 13711 13117 C00881 HMDB00014 2'-O-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 57554 LC/MS Pos Early 100010895 2411 258.10845 2140-72-9 150971 133067 2-aminoheptanoate Lipid Fatty Acid, Amino 43761 LC/MS Pos Early 100004542 3160 146.11756 1115-90-8 227939 198338 2-hydroxyglutarate Lipid Fatty Acid, Dicarboxylate 37253 LC/MS Pos Early 100002070 958 131.03389 40951-21-1 43 42 C02630 HMDB0059655 2-methylbutyrylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 45095 LC/MS Pos Early 100001509 3050 246.16999 31023-25-3 6426901 4932320 HMDB00378 2-methylmalonylcarnitine (C4-DC) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 35482 LC/MS Pos Early 100001596 2440 262.12852 149181-64-6 53481628 21403178 HMDB13133 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 55072 LC/MS Pos Early 100002784 1760 174.08732 10/4/3715 558 542 C03771 HMDB04225 3-amino-2-piperidone Amino Acid Urea cycle; Arginine and Proline Metabolism 62853 LC/MS Pos Early 100020361 2065 115.08659 1892-22-4 5200225 4371576 HMDB00323 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 1566 LC/MS Pos Early 1114 2190 104.07061 10569-72-9;214139-20-5 64956 58481 C05145 HMDB03911 3-hydroxyhexanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 62557 LC/MS Pos Early 100020825 2918 276.18055 3-hydroxyhexanoylcarnitine (2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 62556 LC/MS Pos Early 100020826 2968 276.18055 3-methylcrotonylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 31940 LC/MS Pos Early 100001149 1980 158.08117 33008-07-0 169485 148224 HMDB00459 3-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35132 LC/MS Pos Early 100001466 2176 258.10845 21028-20-6 159649 9164190 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Pos Early 100000042 2670 170.09241 368-16-1 64969 58494 C01152 HMDB00479 3-phosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1414 LC/MS Pos Early 132 590 187.00022 80731-10-8 724 10669764 C00597 HMDB00807 3-ureidoisobutyrate Nucleotide Pyrimidine Metabolism, Uracil containing 57549 LC/MS Pos Early 100001531 1207 147.07642 2905-86-4 160663 141172 C05100 HMDB02031 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 3155 LC/MS Pos Early 1053 875 133.06077 462-88-4 111 109 C02642 HMDB00026 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Pos Early 1113 1350 146.08117 3025-96-5 18189 17180 C02946 HMDB03681 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 15681 LC/MS Pos Early 100000096 2320 146.09241 463-003;463-00-3 500 486 C01035 HMDB03464 4-hydroxybutyrate (GHB) Lipid Fatty Acid, Monohydroxy 34585 LC/MS Pos Early 100001507 1148 87.04406 502-85-2 10413 9984 C00989 HMDB00710 4-imidazoleacetate Amino Acid Histidine Metabolism 32349 LC/MS Pos Early 100001207 2055 127.05021 645-65-8 96215 86856 C02835 HMDB02024 5,6-dihydrothymine Nucleotide Pyrimidine Metabolism, Thymine containing 1418 LC/MS Pos Early 158 1280 129.06586 696-04-8 93556 84456 C00906 HMDB00079 5-(galactosylhydroxy)-L-lysine Amino Acid Lysine Metabolism 43582 LC/MS Pos Early 100002462 2755 325.16055 32448-36-5 123986 5-aminovalerate Amino Acid Lysine Metabolism 18319 LC/MS Pos Early 100000454 2220 118.08626 660-88-8 138 135 C00431 HMDB03355 5-hydroxylysine Amino Acid Lysine Metabolism 15685 LC/MS Pos Early 100000054 2790 163.10772 13204-98-3 1029 1002 C16741 HMDB00450 5-methyl-2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 38159 LC/MS Pos Early 100002300 2303 242.11354 838-07-3 440055 389065 C03592 HMDB02224 5-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 22119 LC/MS Pos Early 100000763 2227 258.10845 2140-61-6 92918 83877 HMDB00982 5-methylthioadenosine (MTA) Amino Acid Polyamine Metabolism 1419 LC/MS Pos Early 212 2752 298.09684 2457-80-9 439176 388321 C00170 HMDB01173 5-methylthioribose** Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62100 LC/MS Pos Early 100002103 790 181.05291 23656-67-9 494 480 HMDB01087 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 35114 LC/MS Pos Early 100001456 2175 166.07234 578-76-7 11361 10883 C02242 HMDB00897 acetylcarnitine (C2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 32198 LC/MS Pos Early 100000802 2282 204.12304 5080-50-2 1 5406074 C02571 HMDB00201 adenine Nucleotide Purine Metabolism, Adenine containing 554 LC/MS Pos Early 880 2221 136.06178 73-24-5 190 185 C00147 HMDB00034 adenosine Nucleotide Purine Metabolism, Adenine containing 555 LC/MS Pos Early 798 2169 268.10404 58-61-7 60961 54923 C00212 HMDB00050 adenosine 5'-monophosphate (AMP) Nucleotide Purine Metabolism, Adenine containing 32342 LC/MS Pos Early 209 1013 348.07037 149022-20-8 6083 10239183 C00020 HMDB00045 adipoylcarnitine (C6-DC) Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 52988 LC/MS Pos Early 100006614 2570 290.15982 71296139 28540385 HMDB61677 alanine Amino Acid Alanine and Aspartate Metabolism 1126 LC/MS Pos Early 811 1700 90.05496 56-41-7 5950 5735 C00041 HMDB00161 anserine Amino Acid Histidine Metabolism 15747 LC/MS Pos Early 100000044 2924 241.12952 10030-52-1 112072 100482 C01262 HMDB00194 anthranilate Amino Acid Tryptophan Metabolism 4970 LC/MS Pos Early 1258 2606 138.05496 118-92-3 227 222 C00108 HMDB01123 argininate* Amino Acid Urea cycle; Arginine and Proline Metabolism 57461 LC/MS Pos Early 100002769 2150 176.10297 157-07-3 160437 140984 HMDB03148 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 1638 LC/MS Pos Early 231 2825 175.11896 1119-34-2 232 227 C00062 HMDB00517 argininosuccinate Amino Acid Urea cycle; Arginine and Proline Metabolism 15497 LC/MS Pos Early 232 2745 291.12992 156637-58-0 16950 805 C03406 HMDB00052 asparagine Amino Acid Alanine and Aspartate Metabolism 512 LC/MS Pos Early 917 1225 133.06077 70-47-3 6267 6031 C00152 HMDB00168 aspartate Amino Acid Alanine and Aspartate Metabolism 443 LC/MS Pos Early 234 1165 134.04479 56-84-8 5960 5745 C00049 HMDB00191 beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 55 LC/MS Pos Early 244 1905 90.05496 56-41-7;107-95-9 239 234 C00099 HMDB00056 beta-hydroxyisovaleroylcarnitine Amino Acid Leucine, Isoleucine and Valine Metabolism 35433 LC/MS Pos Early 100001594 2584 262.1649 99159-87-2 21403176 betaine Amino Acid Glycine, Serine and Threonine Metabolism 3141 LC/MS Pos Early 799 1064 118.08626 107-43-7 247 24,219,951,173 C00719 HMDB00043 butyrylcarnitine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32412 LC/MS Pos Early 100001054 2860 232.15434 25576-40-3 439829 184820 C02862 HMDB02013 carboxyethyl-GABA Amino Acid Glutamate Metabolism 40007 LC/MS Pos Early 100003260 2085 176.09174 3/2/4386 2572 2474 HMDB02201 carnitine Lipid Carnitine Metabolism 15500 LC/MS Pos Early 100000007 1978 162.11247 461-05-2 10917 10455 C00318 HMDB00062 carnosine Amino Acid Histidine Metabolism 1768 LC/MS Pos Early 249 2942 227.11387 305-84-0 439224 388363 C00386 HMDB00033 choline Lipid Phospholipid Metabolism 15506 LC/MS Pos Early 1256 1961 104.10699 67-48-1 305 149278 C00114 HMDB00097 choline phosphate Lipid Phospholipid Metabolism 34396 LC/MS Pos Early 267 700 184.07332 72556-74-2 1014 119298 C00588 HMDB01565 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 2132 LC/MS Pos Early 391 1520 176.10297 372-75-8 9750 810 C00327 HMDB00904 creatine Amino Acid Creatine Metabolism 27718 LC/MS Pos Early 1221 1947 132.07676 57-00-1 586 566 C00300 HMDB00064 creatinine Amino Acid Creatine Metabolism 513 LC/MS Pos Early 275 2055 114.06619 60-27-5 588 568 C00791 HMDB00562 cystathionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15705 LC/MS Pos Early 310 2270 223.07471 535-34-2 439258 811 C02291 HMDB00099 cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1868 LC/MS Pos Early 800 1475 122.02703 52-90-4;56-89-3 5862 5653 C00097 HMDB00574 cysteine sulfinic acid Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 37443 LC/MS Pos Early 100002113 597 154.01686 207121-48-0 109 107 C00606 HMDB00996 cysteine-glutathione disulfide Amino Acid Glutathione Metabolism 35159 LC/MS Pos Early 100001437 2465 427.09519 13081-14-6 4247235 3455404 HMDB00656 cysteinylglycine disulfide* Amino Acid Glutathione Metabolism 62103 LC/MS Pos Early 100002466 2547 298.05259 70555-24-7 17215992 HMDB00709 cystine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 56 LC/MS Pos Early 279 2000 241.03113 56-89-3 67678 575 C00491 HMDB00192 cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 514 LC/MS Pos Early 827 2124 244.0928 65-46-3 6175 5940 C00475 HMDB00089 cytidine 2' or 3'-monophosphate (2' or 3'-CMP) Nucleotide Pyrimidine Metabolism, Cytidine containing 61705 LC/MS Pos Early 100019915 847 324.05913 cytidine 5'-monophosphate (5'-CMP) Nucleotide Pyrimidine Metabolism, Cytidine containing 2372 LC/MS Pos Early 282 835 324.05914 63-37-6 6131 5414497 C00055 HMDB00095 cytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 573 LC/MS Pos Early 881 2060 112.05054 71-30-7 597 577 C00380 HMDB00630 deoxycarnitine Lipid Carnitine Metabolism 36747 LC/MS Pos Early 100001662 2052 146.11756 6249-56-5 134 705 C01181 HMDB01161 dihydroxyacetone phosphate (DHAP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 15522 LC/MS Pos Early 309 539 171.00531 102783-56-2 668 3833110 C00111 HMDB01473 dimethyl sulfone Xenobiotics Chemical 43424 LC/MS Pos Early 100004284 832 95.01613 67-71-0 6213 5978 C11142 HMDB04983 dimethylarginine (SDMA + ADMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 36808 LC/MS Pos Early 100001810 2850 203.15026 102783-24-4 123831 110375 C03626 HMDB01539 dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 5086 LC/MS Pos Early 806 1104 104.07061 1118-68-9 673 653 C01026 HMDB00092 ergothioneine Xenobiotics Food Component/Plant 37459 LC/MS Pos Early 100002154 850 230.09578 58511-63-0 3032311 2297320 C05570 HMDB03045 ethyl alpha-glucopyranoside Xenobiotics Food Component/Plant 63152 LC/MS Pos Early 100015965 1248 226.12852 34625-23-5 428040 378664 formiminoglutamate Amino Acid Histidine Metabolism 43493 LC/MS Pos Early 100002500 1880 175.07134 816-90-0 439233 388370 C00439 HMDB00854 fructosyllysine Amino Acid Lysine Metabolism 46227 LC/MS Pos Early 100005373 2784 309.16563 21291-40-7 123708 110281 gamma-glutamyl-2-aminobutyrate Peptide Gamma-glutamyl Amino Acid 37092 LC/MS Pos Early 100001502 2380 233.1132 16869-42-4 21403151 gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 55015 LC/MS Pos Early 100010901 2784 276.1554 65254 58747 gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid 33934 LC/MS Pos Early 100001262 2725 276.1554 17105-15-6 7015685 5378717 HMDB03869 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid 37063 LC/MS Pos Early 100001843 1986 219.09755 5875-41-2 440103 389104 HMDB29142 gamma-glutamylcitrulline* Peptide Gamma-glutamyl Amino Acid 62104 LC/MS Pos Early 100020241 1644 305.14556 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 36738 LC/MS Pos Early 331 1775 277.10303 1116-22-9 92865 83831 C05282 HMDB11737 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 2730 LC/MS Pos Early 1140 1430 276.11902 10148-81-9 150914 133013 C05283 HMDB11738 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid 33949 LC/MS Pos Early 100001294 1535 205.0819 1948-29-4 165527 145071 HMDB11667 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid 18245 LC/MS Pos Early 1235 2740 285.11935 37460-15-4 7017195 5380197 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid 34456 LC/MS Pos Early 100001485 2940 261.1445 14253342 21403145 HMDB11170 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 18369 LC/MS Pos Early 1268 2991 261.1445 2566-39-4 151023 133115 HMDB11171 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid 44872 LC/MS Pos Early 100001313 2640 279.10092 17663-87-5 7009567 5373147 HMDB29155 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 33422 LC/MS Pos Early 100000491 2992 295.12885 7432-24-8 111299 99868 HMDB00594 gamma-glutamylserine Peptide Gamma-glutamyl Amino Acid 54914 LC/MS Pos Early 100009231 1351 235.09247 5875-35-4 18691889 gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 33364 LC/MS Pos Early 100001314 1750 249.10812 5652-48-2 76078708 21403107 HMDB29159 gamma-glutamyltryptophan Peptide Gamma-glutamyl Amino Acid 33947 LC/MS Pos Early 100001295 2975 334.13975 66471-20-3 3989307 2302065 HMDB29160 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid 2734 LC/MS Pos Early 1102 2518 311.12377 7432-23-7 94340 85142 HMDB11741 gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid 43829 LC/MS Pos Early 100001126 2700 247.12885 2746-34-1 7015683 HMDB11172 glutamate Amino Acid Glutamate Metabolism 57 LC/MS Pos Early 561 1500 148.06044 56-86-0 611 591 C00025 HMDB00148 glutamine Amino Acid Glutamate Metabolism 53 LC/MS Pos Early 563 1291 147.07642 56-85-9 5961 5746 C00064 HMDB00641 glutarylcarnitine (C5-DC) Amino Acid Lysine Metabolism 44664 LC/MS Pos Early 100001593 2393 276.14417 102636-82-8 71464488 21403175 HMDB13130 glutathione, oxidized (GSSG) Amino Acid Glutathione Metabolism 27727 LC/MS Pos Early 448 2667 613.15925 103239-24-3 65359 58835 C00127 HMDB03337 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Pos Early 100000258 580 173.02095 29849-82-9 754 734 C00093 HMDB00126 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 15990 LC/MS Pos Early 100000269 672 258.1101 28319-77-9 71920 571409 C00670 HMDB00086 glycerophosphoserine* Lipid Phospholipid Metabolism 57404 LC/MS Pos Early 100015666 577 260.05298 3081457 2339060 glycine Amino Acid Glycine, Serine and Threonine Metabolism 58 LC/MS Pos Early 340 1375 76.03931 56-40-6 750 730 C00037 HMDB00123 glycylvaline Peptide Dipeptide 18357 LC/MS Pos Early 100000487 2734 175.10772 1963-21-9 97417 2006926 HMDB28854 guanidinoacetate Amino Acid Creatine Metabolism 43802 LC/MS Pos Early 344 1937 118.06111 352-97-6 763 743 C00581 HMDB00128 guanosine 5'- monophosphate (5'-GMP) Nucleotide Purine Metabolism, Guanine containing 2849 LC/MS Pos Early 347 800 364.06528 12/9/5550 6804 741 C00144 HMDB01397 hexanoylcarnitine (C6) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 32328 LC/MS Pos Early 100000781 3358 260.18564 6920-35-0 6426853 4932273 HMDB00705 histamine Amino Acid Histidine Metabolism 1574 LC/MS Pos Early 354 3035 112.08693 51-45-6 774 753 C00388 HMDB00870 histidine betaine (hercynine)* Xenobiotics Food Component/Plant 62278 LC/MS Pos Early 100004059 2094 198.12371 534-30-5 3083620 2340795 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 22137 LC/MS Pos Early 100000961 2882 189.13461 156-86-5 9085 8732 C01924 HMDB00670 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 22138 LC/MS Pos Early 100000963 1908 190.11862 1190-49-4 65072 58582 C02427 HMDB00679 homostachydrine* Xenobiotics Food Component/Plant 33009 LC/MS Pos Early 100001550 1750 158.11756 1195-94-4 441447 390180 C08283 HMDB33433 hydroxy-N6,N6,N6-trimethyllysine* Amino Acid Lysine Metabolism 62959 LC/MS Pos Early 100021123 2759 205.15468 hydroxyasparagine** Amino Acid Alanine and Aspartate Metabolism 62060 LC/MS Pos Early 100020205 1149 149.05568 97663 88149 C03124 HMDB32332 imidazole lactate Amino Acid Histidine Metabolism 15716 LC/MS Pos Early 100000263 2040 157.06077 14403-45-3 793 389128 C05568 HMDB02320 imidazole propionate Amino Acid Histidine Metabolism 40730 LC/MS Pos Early 100003434 2263 141.06586 1074-59-5 70630 63798 HMDB02271 indoleacetate Amino Acid Tryptophan Metabolism 27513 LC/MS Pos Early 100001034 2850 176.07061 6505-45-9 802 780 C00954 HMDB00197 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Pos Early 100000463 2600 206.08117 832-97-3 92904 83867 C02043 HMDB00671 indolepropionate Amino Acid Tryptophan Metabolism 32405 LC/MS Pos Early 100001083 3205 190.08626 830-96-6 3744 3613 HMDB02302 indolin-2-one Xenobiotics Food Component/Plant 43374 LC/MS Pos Early 100004318 2575 134.06004 59-48-3 321710 284794 C12312 inosine 5'-monophosphate (IMP) Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 2133 LC/MS Pos Early 362 650 349.05438 4691-65-0 8582 5482599 C00130 HMDB00175 isobutyrylcarnitine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 33441 LC/MS Pos Early 100001055 2810 232.15434 25518-49-4 168379 HMDB00736 isocaproylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 61779 LC/MS Pos Early 100016063 3322 260.18564 isocitrate Energy TCA Cycle 12110 LC/MS Pos Early 1206 773 210.0608 20226-99-7 1198 1161 C00311 HMDB00193 isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1125 LC/MS Pos Early 376 2800 132.10191 73-32-5 6306 769 C00407 HMDB00172 isovalerylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 34407 LC/MS Pos Early 100001393 3085 246.16999 31023-24-2 6426851 4932271 HMDB00688 kynurenine Amino Acid Tryptophan Metabolism 15140 LC/MS Pos Early 100000265 2739 209.09207 2922-83-0 161166 141580 C00328 HMDB00684 leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 60 LC/MS Pos Early 397 2864 132.10191 61-90-5 lysine Amino Acid Lysine Metabolism 1301 LC/MS Pos Early 407 2850 147.11281 56-87-1 5962 5747 C00047 HMDB00182 methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1302 LC/MS Pos Early 415 2526 150.05833 63-68-3 6137 5907 C00073 HMDB00696 methionine sulfone Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 44878 LC/MS Pos Early 100004635 1250 182.04816 820-10-0 69961 63154 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Pos Early 100000039 1272 166.05325 3226-65-1 158980 139840 C02989 HMDB02005 methyl indole-3-acetate Xenobiotics Food Component/Plant 1584 LC/MS Pos Early 1104 3380 190.08626 1912-33-0 74706 67279 HMDB29738 methylphosphate Nucleotide Purine and Pyrimidine Metabolism 37070 LC/MS Pos Early 100001805 544 112.99983 7023-27-0 13130 12578 HMDB61711 mevalonolactone Lipid Mevalonate Metabolism 48118 LC/MS Pos Early 100000772 1375 131.07027 674-26-0 10428 9999 HMDB06024 N,N,N-trimethyl-5-aminovalerate Amino Acid Lysine Metabolism 57687 LC/MS Pos Early 100015962 2186 160.13321 34236878 N,N,N-trimethyl-alanylproline betaine (TMAP) Amino Acid Urea cycle; Arginine and Proline Metabolism 62947 LC/MS Pos Early 100020217 2470 229.15467 N,N-dimethylalanine Amino Acid Alanine and Aspartate Metabolism 63151 LC/MS Pos Early 100020371 1370 118.08626 2812-31-9 5488191 4589713 N-acetyl-1-methylhistidine* Amino Acid Histidine Metabolism 43255 LC/MS Pos Early 100004299 2100 212.1028 53859791 N-acetyl-3-methylhistidine* Amino Acid Histidine Metabolism 43256 LC/MS Pos Early 100002204 2056 212.10297 37841-04-6 193270 19993498 N-acetyl-aspartyl-glutamate (NAAG) Amino Acid Glutamate Metabolism 35665 LC/MS Pos Early 100001612 1035 305.09795 3106-85-2 5255 5065 C12270 HMDB01067 N-acetyl-isoputreanine Amino Acid Polyamine Metabolism 62309 LC/MS Pos Early 100020487 2305 203.13902 131802901 N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 33953 LC/MS Pos Early 100001266 2245 217.12952 155-84-0 67427 60752 C02562 HMDB04620 N-acetylasparagine Amino Acid Alanine and Aspartate Metabolism 33942 LC/MS Pos Early 100001257 785 175.07134 4033-40-3 99715 90090 HMDB06028 N-acetylcarnosine Amino Acid Histidine Metabolism 43488 LC/MS Pos Early 100004046 2141 269.12444 56353-15-2 9903482 8079136 HMDB12881 N-acetylglucosamine/N-acetylgalactosamine Carbohydrate Aminosugar Metabolism 46539 LC/MS Pos Early 100006435 715 222.0972 24139 HMDB00215 N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 48149 LC/MS Pos Early 1215 1212 336.14015 2776-93-4 123826 21403014 C04540 HMDB00489 N-acetylglutamate Amino Acid Glutamate Metabolism 15720 LC/MS Pos Early 100000282 1050 190.071 8/3/5817 70914 1266066 C00624 HMDB01138 N-acetylglutamine Amino Acid Glutamate Metabolism 33943 LC/MS Pos Early 100001253 845 189.08699 2490-97-3 182230 158492 C02716 HMDB06029 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Pos Early 100001293 2065 198.08732 39145-52-3 75619 68142 C02997 HMDB32055 N-acetylkynurenine (2) Amino Acid Tryptophan Metabolism 48757 LC/MS Pos Early 100006378 2364 251.10264 N-acetylmethionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 45428 LC/MS Pos Early 100005463 880 208.06381 108646-71-5 193368 167798 N-acetylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 34387 LC/MS Pos Early 100001334 1695 158.08117 1074-79-9 322640 285677 N-acetylputrescine Amino Acid Polyamine Metabolism 37496 LC/MS Pos Early 192 2230 131.11789 18233-70-0 122356 109095 C02714 HMDB02064 N-alpha-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 32984 LC/MS Pos Early 100000285 2000 175.10772 8/9/6205 439232 388369 C00437 HMDB03357 N-glycolylneuraminate Carbohydrate Aminosugar Metabolism 37123 LC/MS Pos Early 100001491 636 326.10818 1113-83-3 123802 3794850 C03410 HMDB00833 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 37431 LC/MS Pos Early 100001956 1335 130.08626 475-11-6 557 541 N-monomethylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 43586 LC/MS Pos Early 100004488 2845 189.13461 53308-83-1 132862 117259 C03884 HMDB29416 N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 40469 LC/MS Pos Early 100001468 1250 153.06586 701-44-0 69698 62899 C05842 HMDB04193 N1-Methyl-4-pyridone-3-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 57584 LC/MS Pos Early 100001469 1260 153.06586 769-49-3 440810 389671 C05843 HMDB04194 N1-methyladenosine Nucleotide Purine Metabolism, Adenine containing 15650 LC/MS Pos Early 1242 2120 282.11969 15763-06-1 27476 4573813 C02494 HMDB03331 N1-methylinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 48351 LC/MS Pos Early 100001409 1430 283.1037 20245-33-4 65095 513976 HMDB02721 N2,N2-dimethylguanosine Nucleotide Purine Metabolism, Guanine containing 35137 LC/MS Pos Early 100001412 2210 312.13025 2140-67-2 92919 83878 HMDB04824 N2-acetyl,N6,N6-dimethyllysine Amino Acid Lysine Metabolism 63254 LC/MS Pos Early 100020545 2172 217.15467 N4-acetylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35130 LC/MS Pos Early 100001413 1580 286.10337 3768-18-1 107461 96702 HMDB05923 N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 1498 LC/MS Pos Early 189 2825 189.15976 23284-33-5 440120 140379 C03793 HMDB01325 N6,N6-dimethyllysine Amino Acid Lysine Metabolism 62862 LC/MS Pos Early 100020417 2831 175.14411 2259-86-1 193344 167778 C05545 HMDB13287 N6-carboxymethyllysine Carbohydrate Advanced Glycation End-product 36713 LC/MS Pos Early 100001768 2500 205.11829 4/3/5746 123800 11217184 N6-methyllysine Amino Acid Lysine Metabolism 62860 LC/MS Pos Early 100003415 2831 161.12846 1188-07-4 164795 144469 C02728 HMDB02038 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 594 LC/MS Pos Early 432 1942 123.05529 98-92-0 936 911 C00153 HMDB01406 nicotinamide N-oxide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 39582 LC/MS Pos Early 100002763 877 139.05021 1986-81-8 72661 65522 HMDB02730 nicotinamide ribonucleotide (NMN) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 22152 LC/MS Pos Early 1312 766 335.06388 1094-61-7 14180 13553 C00455 HMDB00229 nicotinamide riboside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 33013 LC/MS Pos Early 100001310 2040 255.09755 1341-23-7 439924 C03150 HMDB00855 nicotinate ribonucleoside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 33471 LC/MS Pos Early 100001316 1536 256.08157 2625-49-2 161234 141635 C05841 HMDB06809 ophthalmate Amino Acid Glutathione Metabolism 34592 LC/MS Pos Early 100001311 2085 290.13467 495-27-2 7018721 7993181 HMDB05765 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 1493 LC/MS Pos Early 444 2800 133.09716 3184-13-2 6262 6026 C00077 HMDB03374 pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Pos Early 1024 1667 220.11795 137-08-6 6613 6361 C00864 HMDB00210 phenylacetylglycine Peptide Acetylated Peptides 33945 LC/MS Pos Early 100001275 2317 194.08117 500-98-1 68144 61452 C05598 HMDB00821 phenylalanine Amino Acid Phenylalanine Metabolism 64 LC/MS Pos Early 460 2878 166.08626 63-91-2 6140 5910 C00079 HMDB00159 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Pos Early 461 576 98.98418 7664-38-2 1061 1032 C00009 HMDB01429 picolinate Amino Acid Tryptophan Metabolism 1512 LC/MS Pos Early 1022 910 124.03931 98-98-6 1018 993 C10164 HMDB02243 picolinoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 63057 LC/MS Pos Early 100021198 1945 181.06077 5616-29-5 11788622 9963296 HMDB59766 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 53224 LC/MS Pos Early 100009407 2773 304.17547 pipecolate Amino Acid Lysine Metabolism 1444 LC/MS Pos Early 1025 2200 130.08626 4043-87-2 849 826 C00408 HMDB00070 pro-hydroxy-pro Amino Acid Urea cycle; Arginine and Proline Metabolism 35127 LC/MS Pos Early 100001167 2128 229.11829 18684-24-7 11673055 9847785 HMDB06695 proline Amino Acid Urea cycle; Arginine and Proline Metabolism 1898 LC/MS Pos Early 480 1603 116.07061 147-85-3 145742 128566 C00148 HMDB00162 prolylglycine Peptide Dipeptide 40703 LC/MS Pos Early 100003674 2136 173.09207 2578-57-6 6426709 4932143 HMDB11178 propionylcarnitine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32452 LC/MS Pos Early 100001162 2590 218.13869 17298-37-2 107738 96904 C03017 HMDB00824 putrescine Amino Acid Polyamine Metabolism 1408 LC/MS Pos Early 49 3027 89.10733 110-60-1 1045 13837702 C00134 HMDB01414 pyridoxal Cofactors and Vitamins Vitamin B6 Metabolism 1651 LC/MS Pos Early 491 2343 168.06552 65-22-5 1050 1021 C00250 HMDB01545 pyridoxamine Cofactors and Vitamins Vitamin B6 Metabolism 2150 LC/MS Pos Early 568 2975 169.09716 58052-48-5 1052 1023 C00534 HMDB01431 pyroglutamine* Amino Acid Glutamate Metabolism 46225 LC/MS Pos Early 100001540 1900 129.06586 2353-44-8 134508 118562 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1899 LC/MS Pos Early 182 845 168.02914 89-00-9 1066 1037 C03722 HMDB00232 S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism 42370 LC/MS Pos Early 35 1528 114.05496 2906-39-0 1196 10140206 C04322 HMDB01301 S-methylcysteine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 43378 LC/MS Pos Early 100002927 900 152.03759 6853-87-8 82142 74136 HMDB29432 S-methylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 38127 LC/MS Pos Early 100002183 2555 164.07398 12/7/3493 458 8351775 C05319 HMDB38670 sarcosine Amino Acid Glycine, Serine and Threonine Metabolism 1516 LC/MS Pos Early 1023 1280 90.05496 107-97-1 1088 1057 C00213 HMDB00271 serine Amino Acid Glycine, Serine and Threonine Metabolism 1648 LC/MS Pos Early 503 1239 106.04987 56-45-1 5951 5736 C00065 HMDB00187 serotonin Amino Acid Tryptophan Metabolism 2342 LC/MS Pos Early 504 2550 177.10224 153-98-0 5202 5013 C00780 HMDB00259 spermidine Amino Acid Polyamine Metabolism 485 LC/MS Pos Early 50 3355 146.16518 124-20-9 1102 1071 C00315 HMDB01257 spermine Amino Acid Polyamine Metabolism 603 LC/MS Pos Early 507 3350 203.22303 71-44-3 1103 1072 C00750 HMDB01256 stachydrine Xenobiotics Food Component/Plant 34384 LC/MS Pos Early 100001296 1440 144.10191 4136-37-2 115244 103115 C10172 HMDB04827 succinylcarnitine (C4-DC) Energy TCA Cycle 37058 LC/MS Pos Early 100001948 2291 262.12852 256928-74-2 71464481 28639166 HMDB61717 taurocyamine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 35117 LC/MS Pos Early 100001418 710 168.04374 543-18-0 68340 61635 C01959 HMDB03584 thiamin (Vitamin B1) Cofactors and Vitamins Thiamine Metabolism 5341 LC/MS Pos Early 873 3050 265.11176 59-43-8 1130 C00378 HMDB00235 thiamin monophosphate Cofactors and Vitamins Thiamine Metabolism 15798 LC/MS Pos Early 523 2378 345.07809 532-40-1 3382778 2627905 C01081 HMDB02666 thioproline Xenobiotics Chemical 53231 LC/MS Pos Early 100009232 1250 134.02703 34592-47-4 93176 84120 threonine Amino Acid Glycine, Serine and Threonine Metabolism 1284 LC/MS Pos Early 564 1514 120.06552 72-19-5 6288 6051 C00188 HMDB00167 tigloylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 1598 LC/MS Pos Early 1161 1926 158.08117 35842-45-6 6441567 4945715 HMDB00959 tiglylcarnitine (C5:1-DC) Amino Acid Leucine, Isoleucine and Valine Metabolism 35428 LC/MS Pos Early 100001597 2962 244.15434 64191-86-2 22833596 17216200 HMDB02366 trans-4-hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 32306 LC/MS Pos Early 1001 1064 132.06552 51-35-4 5810 5605 C01157 HMDB00725 trans-urocanate Amino Acid Histidine Metabolism 607 LC/MS Pos Early 537 2285 139.05021 104-98-3 736715 643824 C00785 HMDB00301 trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 32401 LC/MS Pos Early 100001092 1388 138.05496 535-83-1 5570 5369 C01004 HMDB00875 trimethylamine N-oxide Lipid Phospholipid Metabolism 40406 LC/MS Pos Early 100003397 2100 76.07569 1184-78-7 1145 1113 C01104 HMDB00925 tryptophan Amino Acid Tryptophan Metabolism 54 LC/MS Pos Early 565 2986 205.09716 73-22-3 6305 6066 C00078 HMDB00929 tyrosine Amino Acid Tyrosine Metabolism 1299 LC/MS Pos Early 815 2430 182.08117 60-18-4 6057 5833 C00082 HMDB00158 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Pos Early 825 827 113.03456 66-22-8 1174 1141 C00106 HMDB00300 urea Amino Acid Urea cycle; Arginine and Proline Metabolism 1670 LC/MS Pos Early 533 700 121.07201 57-13-6 1176 1143 C00086 HMDB00294 uridine 5'-monophosphate (UMP) Nucleotide Pyrimidine Metabolism, Uracil containing 2856 LC/MS Pos Early 869 590 325.04315 3387-36-8 6030 1399139 C00105 HMDB00288 valine Amino Acid Leucine, Isoleucine and Valine Metabolism 1649 LC/MS Pos Early 566 2479 118.08626 72-18-4 6287 6050 C00183 HMDB00883 valylglycine Peptide Dipeptide 40475 LC/MS Pos Early 100003641 2444 175.10772 686-43-1 136487 120256 HMDB29127 xanthurenate Amino Acid Tryptophan Metabolism 15679 LC/MS Pos Early 100000015 2236 206.04479 59-007 5699 5497 C02470 HMDB00881 METABOLITES_END #END