#METABOLOMICS WORKBENCH KDSpencer77_20230821_110949 DATATRACK_ID:4236 STUDY_ID:ST002836 ANALYSIS_ID:AN004635 PROJECT_ID:PR001776 VERSION 1 CREATED_ON August 22, 2023, 12:00 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 989-708-4858 #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 (Intestine) 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 989-708-4858 #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-00282 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00283 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00284 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00285 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00286 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00287 GROUP_ID:GOS SUBJECT_SAMPLE_FACTORS - NACH-00288 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00289 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00290 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00291 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00292 GROUP_ID:CON SUBJECT_SAMPLE_FACTORS - NACH-00293 GROUP_ID:CON #COLLECTION CO:COLLECTION_SUMMARY After euthanasia the colonic contents of the mice were collected and sent to CO:COLLECTION_SUMMARY Metabolon Inc for UPLC-MS Analysis. CO:SAMPLE_TYPE Intestine #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 High pH (LC/MS Neg) 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 NEGATIVE MS:MS_COMMENTS Metabolon (LC/MS Neg) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative Abundance MS_METABOLITE_DATA_START Samples NACH-00282 NACH-00283 NACH-00284 NACH-00285 NACH-00286 NACH-00287 NACH-00288 NACH-00289 NACH-00290 NACH-00291 NACH-00292 NACH-00293 Factors GROUP_ID:GOS 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 (12 or 13)-methylmyristate (a15:0 or i15:0) 0.7565 0.3695 1.875 1.2408 0.217 2.0199 1.5979 1.2063 0.8349 1.1651 0.5201 0.355 (14 or 15)-methylpalmitate (a17:0 or i17:0) 0.2963 2.6826 1.4218 1.0186 2.2046 1.028 0.8414 0.4584 0.3984 0.9814 2.3563 0.2028 (16 or 17)-methylstearate (a19:0 or i19:0) 0.3848 3.9203 1.7801 0.5697 3.3573 0.6732 1.0632 0.9368 0.5429 1.4495 3.2278 0.1638 (3'-5')-adenylyladenosine* 1.1188 1.5617 2.1763 1.8733 0.991 1.009 0.9377 0.6494 0.7616 2.0022 0.9887 0.399 (3'-5')-adenylylcytidine 0.8373 1.4521 1.0373 1.2761 1.5132 0.4016 0.4016 0.4016 0.4016 0.851 0.9627 0.4016 (3'-5')-adenylylguanosine* 1.4455 1.3445 3.3032 2.4918 0.8381 0.4686 0.9681 0.6991 0.9487 1.4688 1.0319 0.4625 (3'-5')-adenylyluridine 0.964 1.6076 1.3352 1.5348 1.7227 0.5991 0.662 0.3822 0.596 1.036 1.3333 0.3159 (3'-5')-cytidylylcytidine* 2.2233 0.837 1.163 0.4828 1.6174 0.6991 0.4828 0.4828 0.4828 0.4828 0.4828 0.4828 (3'-5')-cytidylylguanosine 1.6847 0.4582 1.5993 0.5736 0.4582 0.4582 0.4582 0.4582 0.4582 1 0.4582 0.4582 (3'-5')-cytidylyluridine* 2.3722 1.6073 1.7752 1 1.2436 0.9737 0.9381 0.8068 0.9738 1.3769 0.418 0.418 (3'-5')-guanylylcytidine 1 1.1139 1.027 0.8953 0.9715 0.8953 0.8953 0.8953 0.8953 0.8953 0.8953 0.8953 (3'-5')-guanylyluridine 0.7966 1.2992 2.7181 2.2724 1 0.5061 0.5061 0.5061 0.7656 0.6158 1.0798 0.5061 (3'-5')-uridylylcytidine* 1.4486 1.2675 1 0.7748 2.3616 0.627 0.6794 0.7084 0.644 1.286 1.107 0.627 (3'-5')-uridylylguanosine 2.3238 0.6158 2.513 1.0127 0.6158 0.641 0.6836 0.9519 1 2.302 0.6158 0.6158 (3'-5')-uridylyluridine 1.6372 1.3413 1 0.8402 1.4934 1.0539 0.4347 0.4053 0.677 1.3713 0.7197 0.4053 1,5-anhydroglucitol (1,5-AG) 1.1934 3.9663 0.996 0.9892 7.411 1.004 0.7676 1.4281 0.3526 0.7408 2.8471 0.4047 1-arachidonoyl-GPC (20:4n6)* 0.1399 4.13 0.2435 0.1399 6.5106 0.192 0.3118 1.5752 0.1399 1 7.7624 0.1399 1-arachidonoyl-GPE (20:4n6)* 0.3915 5.2082 1.2496 0.4037 10.6392 0.7504 0.6826 2.8473 0.4986 2.3691 7.8461 0.1893 1-arachidonoyl-GPI (20:4)* 0.6722 0.6722 0.6722 0.6722 1.3278 0.6722 0.6722 0.6722 0.6722 0.6722 0.6722 0.6722 1-arachidonylglycerol (20:4) 0.1736 44.781 1.6231 0.3769 38.6317 0.2773 0.2606 2.0452 0.1622 2.164 50.9285 0.0742 1-carboxyethylisoleucine 0.4166 1.3481 0.4166 0.4166 1.2646 0.4166 0.4166 0.4166 0.4166 0.4166 0.7354 0.4166 1-carboxyethylleucine 0.2449 1.2931 0.2449 0.2449 1.6007 0.2449 0.2449 0.2449 0.2449 0.2449 0.7069 0.2449 1-carboxyethylphenylalanine 0.3086 1.3587 0.3086 0.3086 1.5975 0.3086 0.3086 0.3086 0.3086 0.3086 0.6413 0.3086 1-carboxyethyltyrosine 0.6405 0.6405 0.6405 0.6405 1.3595 0.6405 0.6405 0.6405 0.6405 0.6405 0.6405 0.6405 1-carboxyethylvaline 0.2255 1.6318 0.2255 0.2255 2.0112 0.2255 0.2255 0.2255 0.2255 0.2255 0.3682 0.2255 1-dihomo-linolenylglycerol (20:3) 0.0721 23.8096 1.3247 0.6753 13.9288 0.6554 0.2234 2.4496 0.172 2.0683 30.917 0.1078 1-dihomo-linoleoylglycerol (20:2) 0.0886 6.0984 0.5733 0.0886 4.2173 0.0886 0.0886 0.425 0.0886 1 6.1902 0.0886 1-docosahexaenoylglycerol (22:6) 0.0788 10.4417 0.648 0.0788 4.9471 0.0788 0.0788 0.1755 0.0788 1 16.9262 0.0788 1-heptadecenoylglycerol (17:1)* 0.1083 11.8467 0.6218 0.1083 4.7818 0.1083 0.1083 0.2388 0.1083 1 21.0062 0.1083 1-linolenoylglycerol (18:3) 0.0175 40.5615 1.1166 0.0175 17.7009 0.0505 0.0175 0.3885 0.0175 0.8834 69.6379 0.0175 1-linoleoyl-GPA (18:2)* 1.1707 0.4331 0.4331 0.8293 0.4331 1.8583 0.4331 0.4331 1.2207 0.4331 0.4331 0.5915 1-linoleoyl-GPC (18:2) 0.2272 12.641 1 0.5996 29.2912 0.7398 0.7401 2.8865 0.6752 1.6376 22.3097 0.2272 1-linoleoyl-GPE (18:2)* 0.1486 4.4235 1.098 0.3508 7.8114 0.902 0.6955 1.5098 0.4488 1.569 4.7882 0.0855 1-linoleoyl-GPG (18:2)* 0.5191 0.4499 0.6277 0.4499 7.41 0.4499 1 0.4499 1.1363 0.4499 3.4404 0.4499 1-linoleoyl-GPI (18:2)* 0.8702 1 0.8702 0.8702 0.8702 0.8702 0.8702 0.8702 0.8702 0.8702 1.5496 0.8702 1-linoleoylglycerol (18:2) 0.0397 103.878 6.7259 0.1112 57.0905 0.2657 0.1225 1.7343 0.0271 7.7388 147.8075 0.0301 1-margaroylglycerol (17:0) 0.4368 3.4705 1.2237 0.7763 2.3673 1.508 0.4115 0.3149 0.482 1.328 4.1865 0.3606 1-meadoylglycerol (20:3n9)* 0.0657 2.4641 0.237 0.0657 1.763 0.0657 0.0657 0.1766 0.0657 0.0657 2.9183 0.0657 1-methyl-beta-carboline-3-carboxylic acid 1.5662 0.8857 1.9035 1.6933 0.4856 2.1579 0.7909 1 0.7181 0.4856 0.4856 0.4856 1-myristoylglycerol (14:0) 0.5624 21.5088 3.2256 0.5946 10.5318 0.9167 0.512 1.0833 0.3729 2.9884 36.2587 0.2266 1-oleoyl-GPG (18:1)* 1.2312 0.3005 0.3403 0.36 2.4974 2.2908 1.968 0.8237 2.1018 1 0.6458 0.3005 1-oleoyl-GPI (18:1) 0.1173 13.9561 0.4471 0.1173 14.0749 0.1173 0.1173 1 0.1173 0.8166 18.6742 0.1173 1-oleoyl-GPS (18:1) 0.3618 3.8626 0.4138 0.3618 9.2718 0.9653 0.3872 2.9918 0.3618 1 6.5097 0.3618 1-oleoylglycerol (18:1) 0.0716 112.3126 8.8492 0.1589 62.9162 0.5214 0.133 1.4786 0.1798 10.2636 156.7868 0.0472 1-palmitoleoylglycerol (16:1)* 0.0283 41.9467 1.5618 0.0272 12.1755 0.0957 0.0215 0.5359 0.0215 1.4641 50.654 0.0215 1-palmitoyl-galactosylglycerol (16:0)* 1.1599 0.215 1.5887 1 0.498 3.4483 1.7391 0.215 0.8306 1.3849 0.2877 0.3892 1-palmitoyl-GPA (16:0) 3.8998 0.4933 1.7642 4.1095 1.7505 11.6748 0.8392 1 0.5862 0.9306 0.4933 0.7398 1-palmitoyl-GPG (16:0)* 1.0025 2.0673 0.9975 0.5122 5.1661 1.9557 1.1166 0.9656 0.9009 0.8509 2.363 0.2196 1-palmitoyl-GPI (16:0) 1.2615 7.1101 0.7047 0.6649 12.8903 0.4693 1.1543 2.6363 0.8457 0.6245 12.6416 0.3046 1-palmitoyl-GPS (16:0)* 0.2794 0.2794 1.6803 0.6377 2.222 1.8537 0.6419 1.3147 0.5722 0.6853 1.3456 0.2794 1-palmitoylglycerol (16:0) 0.3368 39.1163 5.9083 0.3542 20.8366 0.7437 0.3964 1.2563 0.3286 7.1921 54.534 0.2315 1-pentadecanoylglycerol (15:0) 0.3402 2.4121 1.1127 0.9469 1.6815 1.0531 0.6498 0.5558 0.3006 1.3939 2.8853 0.2693 1-stearoyl-GPA (18:0) 3.0767 0.8012 1.1988 4.6411 2.4995 12.3975 0.7958 0.5368 0.4143 1.3083 0.5807 0.76 1-stearoyl-GPG (18:0) 1.1963 1.0273 0.9727 0.7192 2.3668 3.2713 1.0392 0.5262 1.057 0.8653 0.9586 0.3545 1-stearoyl-GPI (18:0) 0.9904 4.5987 1.0096 0.8262 11.337 0.7059 1.0304 2.8706 0.705 0.8472 7.6572 0.403 1-stearoyl-GPS (18:0)* 0.3252 2.5225 0.9351 1.2033 11.4161 0.9435 0.7388 3.0956 0.4731 1.0565 3.6155 0.2327 10-heptadecenoate (17:1n7) 0.8231 19.3491 3.6767 0.536 11.6611 1.0244 0.8531 0.9756 0.584 4.4277 16.5048 0.178 10-hydroxystearate 1.2068 0.8048 1.2888 0.6253 0.4288 2.612 3.202 0.4288 1.2034 0.8329 0.5079 1 10-nonadecenoate (19:1n9) 0.6503 27.4853 5.5551 0.5117 20.6007 0.9149 0.7688 1.0851 0.6083 4.9047 25.8071 0.1476 12,13-DiHOME 1.2044 5.107 0.8153 0.4827 8.1051 1 0.5773 0.9106 0.4637 1.3457 4.4476 0.4637 12-dehydrocholate 0.7991 0.1305 3.7562 1.2265 0.3715 0.8058 0.2894 0.2004 2.2127 1.1942 1.4899 3.5857 12-HETE 1.3385 7.1008 0.7745 0.7141 11.1459 0.3832 0.6921 2.5658 0.8719 1.1281 5.0814 0.5684 12-ketolithocholate 0.7619 0.9017 1.7202 2.0434 0.4323 1.5502 0.6485 0.9715 1.7646 0.6001 1.0285 2.2237 13-HODE + 9-HODE 0.4644 4.6873 1.0528 0.3002 4.803 0.3108 0.9094 1.1261 0.9472 2.1294 5.3069 0.8189 16-hydroxypalmitate 1.1047 6.1212 0.8953 0.7938 4.1699 1.2943 0.8728 0.6401 0.6504 1.3265 3.063 0.5221 18-methylnonadecanoate (i20:0) 0.2662 1.2985 1.124 0.7545 1.0206 0.8256 1.3365 1.1945 0.5036 0.9794 1.3093 0.169 2'-deoxyguanosine 1.6112 0.8894 1.7263 2.5047 0.8215 1.386 0.7982 2.7482 1.0163 0.9837 0.7892 0.6758 2'-deoxyinosine 1.0822 0.9532 1.1806 1.568 1.0989 1.0468 0.5732 1.3225 0.7022 0.8324 0.7011 0.5952 2'-deoxyuridine 1.1758 1.1386 0.9999 1.1606 1.0369 1.3294 0.6478 1.0001 0.8913 0.9687 0.6825 0.4768 2'-O-methyluridine 0.4831 0.8873 0.4831 1.145 1.3273 0.4831 0.9385 0.4831 1 1.2617 0.4831 0.4831 2-arachidonoylglycerol (20:4) 0.1107 1.8778 0.1107 0.1107 1.8363 0.1107 0.1107 0.158 0.1107 0.1637 2.5943 0.1107 2-dihomo-linoleoylglycerol (20:2)* 0.1164 1.5919 0.5805 0.1164 1.1256 0.1164 0.1164 1 0.1164 0.9496 2.4574 0.1164 2-heptadecenoylglycerol (17:1)* 0.3317 1.113 0.5394 0.3317 1.132 0.3317 0.3317 0.3317 0.3317 0.887 3.1244 0.3317 2-hydroxy-3-methylvalerate 0.5525 0.981 0.5525 0.5525 1.019 0.5525 0.5525 0.5525 0.5525 0.5525 1.073 0.5525 2-hydroxyarachidate* 0.8749 0.6754 1.2908 1.6501 0.6633 2.1773 1.46 0.9716 1.0284 1.605 0.6349 0.6162 2-hydroxybehenate 0.9783 0.5826 1.3416 1.734 0.5741 2.2328 1.4787 1.0217 0.9031 1.6789 0.446 0.7535 2-hydroxymyristate 0.6041 0.5662 1.032 1.4386 1.0367 1.3032 1.4788 0.968 0.7763 1.383 0.5804 0.7266 2-hydroxynervonate* 0.932 0.4124 1.2265 1.2703 0.4278 1.5118 1.284 0.9807 1.0193 1.5004 0.3218 0.7339 2-hydroxypalmitate 0.3981 0.6988 1.3004 2.205 0.6536 1.5602 1.7215 1.3639 0.6996 1.7984 0.4157 0.6038 2-hydroxysebacate 0.2319 0.3277 0.3199 0.4676 0.1161 0.536 1.7122 1.464 1.9193 3.2508 1.6784 2.5825 2-hydroxystearate 0.7448 0.6923 1.372 1.9171 0.7496 2.2017 1.4573 1.0376 0.9624 1.4556 0.5881 0.6247 2-linoleoylglycerol (18:2) 0.1012 60.1914 6.4034 0.0986 27.3943 0.3171 0.1226 1.6829 0.0523 7.3177 88.3733 0.0361 2-methylcitrate/homocitrate 1.2435 0.7565 0.6673 0.6679 2.327 2.873 0.6673 0.6673 0.6673 0.6673 0.6673 0.6673 2-myristoylglycerol (14:0) 0.8132 9.9069 2.7648 0.5248 5.9366 0.8651 0.5785 1 0.3643 2.9649 19.2425 0.3643 2-oleoylglycerol (18:1) 0.0774 32.218 6.8063 0.1297 18.4885 0.4578 0.1042 1.5422 0.1209 8.4408 53.6536 0.0299 2-oxindole-3-acetate 0.9761 0.59 1.0239 0.9485 0.3264 1.3477 0.8486 0.9747 1.6158 1.4398 1.1784 1.2333 2-palmitoleoylglycerol (16:1)* 0.0407 13.5859 0.8913 0.0407 4.5358 0.0407 0.0407 0.4303 0.0407 1 17.952 0.0407 2-palmitoyl-galactosylglycerol (16:0)* 0.9634 0.3087 1.1457 1.0366 0.5211 5.4082 2.2531 0.5603 0.9147 2.398 0.3087 0.3087 2-palmitoyl-GPC (16:0)* 0.0872 1.5282 0.0872 0.1153 3.1643 0.0872 0.0872 0.6114 0.0872 0.0872 1.3886 0.0872 2-palmitoylglycerol (16:0) 0.2816 9.3088 4.5317 0.345 5.6427 0.9524 0.3397 1.0476 0.1957 6.5055 17.2852 0.1027 2-stearoyl-GPE (18:0)* 0.4445 3.9032 1.1705 1.0219 10.3309 0.5842 0.9781 2.4195 0.6114 0.6323 5.4912 0.2734 3,4-methylene heptanoylglycine 0.59 0.59 0.59 6.6633 1 0.59 0.59 0.59 0.59 0.59 0.59 0.59 3-(3-hydroxyphenyl)propionate 0.8525 1.2024 2.2204 3.4283 0.3674 1.7783 0.3674 0.5099 1 0.3797 4.7682 0.5812 3-(4-hydroxyphenyl)lactate 0.3463 1.6609 1.0408 2.6887 1.7398 0.3463 0.9306 0.5678 0.5514 1 1.4894 0.7763 3-(4-hydroxyphenyl)propionate 0.8827 1.1918 1.7051 1.7698 0.5323 1.3793 1.1173 0.4504 0.5833 0.303 2.885 0.4368 3-dehydrocholate 1.6277 0.1607 8.4874 0.1607 0.6201 0.1607 0.1607 0.1607 1.2612 0.1607 0.9553 1 3-dehydrodeoxycholate 0.7499 0.6982 1.5208 1.8608 0.4477 1.4585 0.8404 0.9404 1.4492 0.9257 1.0596 2.6581 3-deoxyoctulosonate 1.4711 0.9061 1.0939 2.3173 0.6337 2.5987 0.8287 0.8719 1.3103 1.8963 0.6216 0.8925 3-hydroxybehenate* 0.9128 0.3712 1.4684 0.9474 0.1463 1.6432 1.8394 0.1463 1.0526 1.2398 0.1463 0.5158 3-hydroxyhexanoate 0.6315 2.1299 0.6033 0.5854 4.2024 0.5912 0.5854 1.9863 0.5854 0.5854 1.3685 0.5854 3-hydroxymargarate 0.534 0.1429 0.8964 1.2753 0.5333 1.3611 2.7637 2.136 1.1036 1.2396 0.4219 0.6775 3-hydroxymargaroylglycine 1 0.4918 2.5005 1.15 0.4272 0.8853 2.3297 1.9328 1.0739 0.4272 0.5931 0.5321 3-hydroxyoctanoate 0.5167 1.256 0.5167 0.5167 1.4394 0.6257 0.5167 0.8753 0.5167 0.5167 1.1247 0.5167 3-hydroxypalmitate 0.4581 0.2238 1.2072 1.0807 0.5571 0.9193 1.9143 1.7509 1.2779 1.2144 0.7249 0.6288 3-hydroxystearate 0.564 0.2989 1.1264 0.6238 1.5211 1.5694 0.9841 1 0.9839 1.2538 1.0168 0.2989 3-indoleglyoxylic acid 1.3041 0.6313 1.0805 0.8254 0.6313 1.3166 1.1681 0.805 0.6313 1.2198 0.9195 0.9038 3-indoxyl sulfate 0.311 2.7327 0.311 4.7893 1.165 0.311 0.311 0.311 0.311 0.835 0.7765 0.311 3-methyl-2-oxovalerate 1.3463 0.4904 0.625 0.9212 0.4086 1.4056 0.9399 1.4527 1.9727 1.2173 0.7145 1.0601 3-phenylpropionate (hydrocinnamate) 1.3095 0.6983 0.5502 1.4393 1.1237 4.937 0.9416 1.0584 1.6367 0.588 0.5893 0.7663 3b-hydroxy-5-cholenoic acid 1.6165 0.3334 0.5095 2.2066 0.309 1.114 0.886 0.817 1.1375 1.2356 0.6078 1.6016 3beta-hydroxy-5-cholestenoate 1.2758 0.2721 0.7759 0.4391 0.2721 0.2721 0.4985 0.2721 2.0583 1 3.3516 3.4921 4-hydroxybenzoate 0.6431 1.2726 0.7659 1.1309 0.4193 1.7286 0.5971 1.0723 0.6808 0.9277 1.5685 2.1196 4-hydroxycinnamate 1 0.9945 2.5485 6.1378 0.1041 18.7177 0.1041 0.8962 0.3591 2.3523 1.3275 0.5761 4-hydroxymandelate 0.4035 0.4035 0.4035 1.797 0.4035 1.5779 1.0597 0.9132 1.066 0.7702 0.6803 1 4-hydroxyphenylacetate 0.5161 1.1187 1.6888 0.7416 0.5812 0.4793 1.2795 0.8813 1.1751 0.3556 1.4174 2.2611 4-hydroxyphenylpyruvate 1.4857 0.4421 0.6806 1.0465 0.4669 1.6994 1.0734 1.016 1.7886 0.984 0.4376 0.8383 4-methyl-2-oxopentanoate 1.1277 0.4419 0.5733 0.9775 0.36 1.305 1.0807 1.2248 1.7916 1.0225 0.6633 0.9303 4-methylthio-2-oxobutanoate 1.6145 0.2303 0.8179 1.311 0.2303 3.1969 1 0.5359 1.7564 1.4592 0.2761 0.8306 4-thiouracil 1.7837 1 0.7617 0.7617 0.7617 1.3485 1.0227 0.7617 0.9958 0.8174 0.7617 0.7617 5,6-dihydrouridine 0.8751 1.3558 1.3805 1.6532 1.221 0.9443 0.7134 0.9934 1.0066 1.809 0.5818 0.2263 5-dodecenoate (12:1n7) 0.36 3.7201 1.6058 0.3194 3.0572 0.5014 0.6699 0.2017 0.28 1.3781 2.9524 1.3301 5-methyluridine (ribothymidine) 1.3558 0.6501 1.6367 0.9321 0.7604 1.1008 0.9599 1.114 1.3514 1.0401 0.9459 0.6146 5-oxoproline 0.9161 4.1581 0.4307 1.1253 11.569 1.1519 0.6268 1.0609 0.807 0.9391 3.3449 0.7625 6-beta-hydroxylithocholate 0.8184 0.4972 1.6974 1.1816 0.4654 0.3824 0.6647 0.4445 1.8513 1.3439 1.5721 2.8127 6-oxolithocholate 1.2434 0.9803 2.1225 1.9369 0.5305 1.5658 0.2324 0.7349 1.0197 0.5807 0.6826 1.5496 7,12-diketolithocholate 1.1709 0.9655 3.6821 0.7386 0.6978 0.5062 0.5107 0.2471 1.7412 1.0345 1.7442 4.8949 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 0.5278 0.7125 0.8804 1.5561 0.6 1.8696 1.277 0.9836 1.2148 1.0164 0.8564 1.6172 7-ketodeoxycholate 1.1681 0.7141 2.2287 1.2343 0.8319 0.5869 0.6024 0.4035 1.5339 0.4531 1.3356 3.5109 9,10-DiHOME 2.1578 2.677 0.6803 0.311 3.4944 0.9478 0.9408 1.0385 1.0956 0.4932 2.5439 0.9615 9,10-DiHOME sulfate 0.4212 0.216 1.1842 0.6499 0.216 0.847 1.048 1 1.1724 1.3278 0.5413 1.2993 aconitate [cis or trans] 0.4834 2.2551 0.4479 1.7948 6.4261 2.7318 0.209 0.209 0.209 0.6553 1.3447 0.4543 adrenate (22:4n6) 0.5741 8.1391 1.6633 0.7257 12.8824 1.0037 0.4856 0.9963 0.5339 1.8623 12.83 0.1849 alpha-muricholate 0.3677 0.8227 3.3388 1.4634 0.5356 0.5103 0.7163 0.7261 1.9075 1.1773 1.4845 2.1487 arachidate (20:0) 0.3467 2.1457 1.1066 0.8205 2.1074 0.9626 1.3427 0.9197 0.5934 1.0374 2.2307 0.246 arachidonate (20:4n6) 0.594 4.559 1.2675 0.5218 6.734 0.6465 0.6187 2.0115 0.7325 2.078 6.2054 0.2842 azelate (C9-DC) 0.1897 0.375 0.3234 0.2337 0.2999 0.2766 1.625 2.05 2.3039 2.6099 1.9083 1.8042 benzoate 0.9271 0.4871 2.6038 1.0374 2.0086 1.7465 1.3014 1.4431 0.9626 0.7235 0.5726 0.9176 beta-muricholate 1.4478 0.9175 1.4725 1.2869 0.6462 0.7665 0.8703 0.7158 1.4518 0.9706 1.0294 2.2819 biopterin 1.9971 0.7576 0.5009 1.2948 0.7495 1.8558 1 0.5009 0.8349 1.557 0.8565 1.0826 branched chain 14:0 dicarboxylic acid** 0.5635 0.5635 0.5635 0.5635 1.5172 3.1214 0.5635 0.5635 0.5635 0.5965 1 0.5635 butyrate (4:0) 1.9825 0.316 1.8624 0.8647 0.7118 3.7792 1.4379 0.6416 1.6713 0.4602 0.7485 1.1353 caprate (10:0) 0.741 3.2861 1.9241 0.6935 3.5946 0.7602 0.6448 0.9922 0.8392 1.2246 2.7519 1.0078 caproate (6:0) 1.6061 1.0189 1.9766 0.9811 0.8655 1.1812 0.8181 1.2539 0.6207 0.7717 1.7599 0.8971 caprylate (8:0) 1.0502 0.828 2.5522 1.2021 1.1616 1.1708 0.9498 1.9969 0.6952 0.8014 0.7962 0.7489 chenodeoxycholate 1.0979 0.8283 1.0731 1.2212 0.9269 0.5656 0.7715 0.4876 2.0859 0.8913 1.439 2.7553 chenodeoxycholic acid sulfate (1) 0.5643 0.5643 0.5643 2.109 1 0.5643 0.5643 1.515 0.5643 0.5643 0.9906 0.5643 chenodeoxycholic acid sulfate (3) 0.2936 0.6086 1.339 1.4676 0.4384 0.2936 0.7479 10.7432 1 2.4097 0.8073 1.3439 cholate 1.0825 0.5341 5.2507 0.9175 1.0897 0.3136 0.6456 0.0659 2.6731 0.3677 2.4873 3.4005 cholate sulfate 0.0243 0.4943 1.051 2.666 0.515 0.5713 0.5127 7.9833 0.949 3.2054 1.1017 1.8517 cinnamoylglycine 0.6248 0.6248 0.6248 7.0307 1 0.6248 0.6248 0.6248 0.6248 0.6248 0.6248 0.6248 cis-4-decenoate (10:1n6)* 0.6241 0.7234 0.6241 0.6241 1 0.6241 0.6241 0.6241 0.6241 1.015 1.7266 0.6241 citrate 1.1785 4.4841 0.5725 2.0418 14.0136 3.0131 0.6769 0.4743 0.6248 0.7181 1.987 0.8215 cysteine s-sulfate 0.7988 1.4327 1.6819 0.8977 0.9482 3.1047 0.9795 1.2964 0.7298 1.561 1.0205 0.6026 daidzein 0.679 0.806 1.2923 1.3057 0.6154 1.4657 1.0249 1.3347 1.2072 0.928 0.9751 0.8349 dehydrolithocholate 0.9868 0.9161 1.2467 1.6521 0.5254 2.0939 0.739 1.0132 1.3443 0.9399 0.6534 1.17 deoxycholate 0.843 0.5522 1.1974 1.7014 0.727 0.7602 0.9744 0.5484 1.2871 1.4124 1.0256 2.5888 digalactosylglycerol* 1 0.8749 0.8749 0.8749 0.8749 3.0934 0.9579 0.8749 1.0658 0.9901 0.8749 1.9466 dihomo-linoleate (20:2n6) 0.4694 8.3574 1.69 0.6326 6.4345 1.0968 0.9032 0.5556 0.7478 1.8496 8.5881 0.1444 dihomo-linolenate (20:3n3 or n6) 0.4025 5.9033 1.0508 0.674 4.4246 0.9492 0.771 1.2597 0.7509 1.6177 6.4013 0.2769 dihydrocaffeate 1.89 2.1888 0.9835 1.2378 0.3825 1.9306 0.523 1.0165 0.7572 0.4524 6.6055 0.5449 dihydroferulate 0.2898 0.7547 1.1498 1 0.2725 2.3007 0.2725 0.2725 0.2725 0.2725 1.0137 0.2725 DIMBOA 0.8383 0.9061 0.9173 1 0.7912 0.7912 1.3499 2.4366 1.0904 0.8889 1.8458 1.8441 docosadienoate (22:2n6) 0.4481 5.5848 1.6063 0.9478 3.9795 0.8707 1.0522 0.75 0.4125 1.6244 4.7976 0.1661 docosahexaenoate (DHA; 22:6n3) 0.3179 7.6757 1.4706 0.4113 11.8565 0.4853 0.5294 1.8208 0.512 3.035 10.4573 0.2304 docosapentaenoate (n3 DPA; 22:5n3) 0.2247 13.3157 1.5484 0.447 13.4904 0.799 0.8326 1.1674 0.6363 2.9533 15.6163 0.3139 docosapentaenoate (n6 DPA; 22:5n6) 0.9929 4.6947 1.4132 0.7141 5.319 0.8995 0.6147 1.0071 0.5065 2.5151 5.8368 0.2332 docosatrienoate (22:3n6)* 0.8042 1.8205 0.9855 1.0145 1.4728 2.257 0.6475 0.3067 0.784 1.2692 2.828 0.1655 dodecanedioate (C12-DC) 0.8708 0.81 0.7228 0.5602 0.8992 1.3083 1.1008 3.3577 3.806 2.4012 0.7829 3.183 dodecenedioate (C12:1-DC)* 0.4855 1.1431 1.2186 0.4887 1.305 1.0869 0.7531 1.5009 0.7853 0.9131 1.7424 0.6971 eicosanedioate (C20-DC) 1.1381 1.0136 0.4798 1.183 1.3152 0.8628 0.7612 0.738 1.0919 0.9864 1.2867 0.909 eicosapentaenoate (EPA; 20:5n3) 0.4119 4.0124 1.3775 0.4947 4.6791 0.5247 0.5447 1.5135 0.6225 2.0954 5.4407 0.3313 eicosenoate (20:1) 0.3497 11.3042 2.8547 0.4333 9.2579 0.7117 1.1117 0.8883 0.559 2.6237 12.0588 0.1642 enterodiol 0.3366 0.3366 0.3593 1.3385 0.3366 1.6991 0.3366 0.3366 0.3366 0.3366 1 0.3366 enterolactone 0.3134 1.378 0.5445 1.3544 1.9709 1.5919 0.4179 0.7961 1 0.9736 1.977 0.3134 erucate (22:1n9) 0.3693 2.1697 1.239 0.649 2.0929 0.9835 1.3068 0.8952 0.627 1.0165 2.5593 0.2406 erythrose 1.0208 1.3172 0.8045 1.6998 0.9792 1.5039 0.3385 0.6805 1.4346 1.7926 0.4454 0.3357 ferulate 0.7399 0.8687 1.2403 3.4121 0.3232 5.6722 0.3232 0.7963 0.6836 1.1313 1.3782 0.3232 flavin adenine dinucleotide (FAD) 1 1.2187 0.6425 0.6425 4.9662 0.983 0.6425 0.6425 0.6425 0.6425 0.6425 0.6425 flavin mononucleotide (FMN) 0.2632 1 0.2632 0.3151 3.3164 1.2515 0.2632 0.2632 0.2632 0.2632 0.2632 0.2632 gamma-CEHC 0.1368 3.2707 3.0933 2.4403 3.3078 3.1594 0.6942 0.408 1.1276 0.3959 0.8724 0.7337 genistein 0.4812 0.6098 1.0702 1.2198 0.4812 0.6885 0.9298 0.4812 1.1047 0.4812 2.1097 0.4812 glycerol 0.9401 12.8762 5.0657 0.6764 7.8512 0.8578 0.6225 1.0599 0.4095 6.9642 9.9193 0.2134 glyco-beta-muricholate** 1.0492 0.9508 0.8907 1.0502 1.1343 0.3751 1.0513 0.4806 0.8921 0.5904 2.0299 1.9237 glycocholate sulfate 0.588 0.7179 0.588 0.5935 0.588 0.8956 2.0208 1.0722 2.0173 0.588 1 1.8069 glycodeoxycholate 0.7479 0.4827 0.6187 2.2498 0.3241 0.3241 1.2013 1 1.0943 0.4316 1.9833 2.3174 guanosine-2',3'-cyclic monophosphate 2.3521 0.3513 1.1838 2.1629 0.3513 2.6361 0.9151 0.3513 0.7352 1 0.3513 0.9895 heneicosapentaenoate (21:5n3) 0.4107 1.0084 0.4107 0.4107 0.9916 0.4107 0.4107 0.4107 0.4107 0.4107 1.8134 0.4107 heptadecatrienoate (17:3)* 0.1196 2.3473 0.3628 0.1196 1.4816 0.1196 0.1196 0.1196 0.1196 0.5184 1.8461 0.1196 heptanoate (7:0) 0.9581 0.3704 1.5729 1.0419 0.8014 1.1407 1.2705 1.3443 0.7013 0.4274 0.4572 1.1303 hexadecadienoate (16:2n6) 0.7715 21.8659 4.8516 0.4151 15.769 0.6044 0.5872 1.2285 0.4689 8.1696 22.934 0.3408 hexadecanedioate (C16-DC) 2.2506 0.8738 0.467 0.8499 1.3309 1.4799 1.2562 1.0241 1.4612 0.7748 0.9189 0.9759 hexadecatrienoate (16:3n3) 0.7013 29.1605 6.7566 0.6782 21.5573 0.7879 0.6 1.2121 0.5797 7.2731 29.8759 0.3838 hexadecenedioate (C16:1-DC)* 3.6859 1.2675 0.7405 0.6481 2.384 1.2965 1.173 0.6481 0.6804 0.8709 1 0.9942 hexanoylglycine 0.1935 0.1935 0.1935 7.9395 1.329 0.1935 0.1935 0.1935 0.1935 1 0.3044 0.1935 hippurate 0.7007 1.3292 0.2446 12.9511 1.8881 0.2446 0.3025 0.2446 0.2446 1.9909 1 0.2905 histidine 1.9529 2.6876 0.8115 0.8051 3.1822 1.1609 0.8148 1.1234 0.8766 0.6813 2.5115 0.5032 hydroxy-undecanedioate (OH-C11:0-DC)* 0.0239 0.0239 0.0729 0.0828 0.0239 0.1237 1.0442 1.0888 1.1855 1.6623 0.9558 1.513 hyocholate 0.3593 1.1624 2.1099 2.1732 1.0182 1.3887 0.6333 0.8469 0.9169 0.8577 0.9818 2.0077 I-urobilinogen 0.9374 0.2545 0.4616 0.1534 0.2195 0.935 1.7222 1.9409 2.5347 1.0626 1.2633 3.4203 indole-3-carboxylate 0.6043 2.1681 0.4743 1 1.9404 1.4546 0.4743 0.4743 0.6651 0.4743 1.3489 0.7032 indoleacetate 0.2591 1.023 1.3033 1.1345 1.3357 0.7692 0.9754 0.5906 0.8056 1.3037 2.0157 0.977 indolelactate 0.6029 0.6029 0.6029 1.3971 0.6029 0.6029 0.6029 0.6029 0.6029 0.6029 0.6029 0.6029 isohyodeoxycholate 0.9325 0.662 1.1025 2.6116 0.7534 1.2443 0.6457 0.6586 1.0675 1.2855 0.7817 1.8771 isoleucylglycine 2.073 0.4969 0.9882 1.4533 0.3122 1.6978 1.0877 0.7412 1.0118 1.2463 0.7009 0.9545 isovalerate (i5:0) 1.0484 0.1308 2.2417 0.6288 0.1534 2.0362 1.3051 0.9516 1.8987 0.3269 0.3086 1.8391 isovalerylglycine 0.8651 0.6175 0.6175 14.6794 3.081 0.6175 0.814 0.8358 1 3.4584 1.2077 0.6175 kynurenate 0.5062 0.6939 0.7765 2.193 0.9092 1.4416 0.8706 1.0908 0.8723 1.1878 1.4578 1.2571 L-urobilin 1.0462 2.9919 5.0001 3.9413 0.9538 1.4631 0.2778 0.247 0.3472 1.2398 0.4028 0.7808 lactobacillic acid 0.9578 1.1794 1.1607 0.9786 1.0121 1.3211 1.6639 0.8727 0.9879 0.6992 1.1166 0.4105 laurate (12:0) 0.8718 10.7562 2.8905 0.8215 8.6834 0.9449 0.807 1.0551 0.7284 3.3078 8.5253 0.8539 linoleate (18:2n6) 0.6446 21.6783 6.3571 0.3848 16.8075 0.6617 0.7085 1.2915 0.5277 7.9424 18.1197 0.1311 linolenate [alpha or gamma; (18:3n3 or 6)] 0.4925 34.9376 6.5776 0.3293 21.3017 0.5033 0.5453 1.4547 0.4382 8.991 29.3922 0.0977 linoleoyl ethanolamide 0.2536 0.5533 0.2536 0.2536 1.4467 2.7265 0.2536 0.2536 0.2536 0.2536 0.2536 0.2536 lithocholate 1.1536 0.5659 1.0674 1.3776 0.4764 0.5833 0.9326 0.7181 1.2445 1.4069 0.7575 1.638 malate 1.4054 8.7279 0.4165 4.0374 33.5008 3.1769 0.3728 0.5946 0.2596 0.2983 4.7018 0.2654 maltotriose 2.1093 0.8262 0.8989 1.477 1.1011 2.4543 0.7434 0.2834 1.4066 0.8869 0.8585 1.1921 margarate (17:0) 0.4833 2.876 1.3841 0.8448 2.9724 1.1047 0.8953 0.556 0.5234 1.1472 2.3583 0.2184 mead acid (20:3n9) 1.7843 3.3471 1.3295 0.3291 2.2954 0.6705 0.4529 0.4918 0.5721 1.6639 3.3338 0.1305 myristate (14:0) 0.4592 13.0189 3.9642 0.5758 8.32 0.9101 0.8615 1.0899 0.4078 4.2945 10.4572 0.2096 myristoleate (14:1n5) 0.9374 15.1462 3.9335 0.3836 7.6742 0.8037 0.6398 1.0626 0.3073 5.607 9.8498 0.3971 N-acetyl-beta-glucosaminylamine 1.951 0.545 0.9491 1.0587 0.1838 1.8233 1.1894 0.9489 1.0509 0.911 0.8995 1.1858 N-acetylisoleucine 0.9577 1.8085 1.3407 1.6312 2.1967 1.503 0.5633 0.6037 0.7972 0.5961 1.0423 0.8905 N-acetylleucine 1.5295 3.5441 0.8933 1.1067 4.572 1.7343 0.537 0.5472 0.5672 0.4294 2.4056 0.8709 N-acetylmethionine 1.599 5.4905 0.6099 0.877 7.4276 1.2592 0.5857 1.0829 0.6742 0.9171 4.6907 0.5773 N-acetylmuramate 1.5466 0.5901 0.8618 1.0433 0.2502 2.2257 1.2317 0.7115 1.0776 2.3595 0.8893 0.9567 N-acetylphenylalanine 1.1879 1.871 0.9623 0.7674 2.1004 2.0483 1.0377 0.6356 0.7346 0.6249 1.7456 0.6401 N-acetylsphingosine 3.7897 0.3595 0.1639 0.3969 0.1639 0.5037 5.3311 1.2326 1.577 1.3277 0.8211 1 N-acetyltaurine 1.5126 0.9986 1.4323 2.9717 1.4014 0.1357 0.1779 0.2124 0.5692 0.0765 1.0014 1.4327 N-acetylthreonine 0.9829 1.1057 0.436 0.7857 1.8551 1.1148 0.4848 0.4398 0.6925 1.2869 1.3654 1.0171 N-acetyltyrosine 1.0651 0.8141 0.8189 0.605 1.23 2.0792 1.0395 0.4541 1.0412 0.9944 1.0056 0.5791 N-acetylvaline 1 1.4507 0.89 1.5558 2.4828 1.5129 0.6338 0.903 0.6209 0.5756 1.0437 0.5756 N-delta-acetylornithine 1.0618 0.4803 0.4803 0.595 1.9936 2.7315 0.4803 0.5216 1.1829 0.7734 0.4803 1 N-formylmethionine 2.2993 0.7442 0.964 1.691 0.9077 2.2436 0.9969 0.626 1.2886 1.0031 0.857 1.2852 N-formylphenylalanine 0.668 1.3286 1.9764 1.0287 1.0657 1.4218 0.6543 1.0058 0.6508 0.9942 0.8399 0.8807 N-linoleoyltaurine* 0.6514 0.6514 0.6514 0.6514 1.3486 0.6514 0.6514 0.6514 0.6514 0.6514 0.6514 0.6514 N-oleoyltaurine 0.1694 1.966 0.1694 0.3351 4.0163 0.1694 0.1694 0.1694 0.434 0.1694 1.566 0.1694 N-palmitoylglycine 0.6237 0.3732 0.9154 1.5162 1.573 1.4993 1.3878 1.0846 0.8748 0.7229 0.3732 0.3732 N-stearoyltaurine 0.8534 1.8154 0.917 3.0407 6.0279 0.3098 0.5083 0.3304 1.189 0.3098 2.3695 1 N2,N6-diacetyllysine 2.9509 0.6919 1.7995 0.6691 0.3386 1.5323 1.3671 0.4539 1.4758 1 0.3386 0.6255 N2-acetyllysine 1.4038 0.4893 0.8592 1.0494 1.126 2.571 0.9047 0.5668 1.1436 1.0841 0.514 0.9506 N6-acetyllysine 1.6181 1.1287 0.404 0.998 1.4666 1.7982 0.7002 0.575 1.002 0.6556 1.9665 0.488 nisinate (24:6n3) 0.6454 20.915 4.0532 0.5893 16.8488 1.0981 0.5665 0.9019 0.6687 6.9037 34.3699 0.1764 nonadecanoate (19:0) 0.3943 3.1712 1.376 0.659 3.0131 0.65 1.0833 0.9167 0.4756 1.393 2.5057 0.1862 octadecadienedioate (C18:2-DC)* 1.8665 1.1658 0.3418 0.3418 1.1716 0.5778 1.1311 1.084 0.4451 0.3418 0.916 0.7686 octadecanedioate (C18-DC) 1.7607 0.7112 0.4637 0.6585 0.9071 1.1962 1.1021 1.0929 1.2621 1.2918 0.7018 0.85 octadecenedioate (C18:1-DC)* 2.6498 0.9049 0.4661 0.7884 0.9642 1.0358 1.1182 0.8784 1.2416 0.744 1.0871 1.3385 oleate/vaccenate (18:1) 0.7195 19.3533 6.2508 0.5201 15.2104 0.8986 0.9963 1.0037 0.6184 6.2697 17.1859 0.1657 p-cresol glucuronide* 0.1036 0.1036 0.1036 0.1036 0.1036 0.1036 0.1036 1.914 0.1036 0.1036 1 0.1036 p-cresol sulfate 0.2333 3.8972 0.0705 1 5.4849 0.0705 0.5799 7.7782 0.4473 1.3695 3.792 0.5313 p-hydroxybenzaldehyde 1.0603 0.6618 1.014 1.2459 0.986 1.5605 0.9586 1.1829 0.7603 0.8712 0.5842 1.4263 palmitate (16:0) 0.4275 7.0863 3.2248 0.6211 5.8951 0.7986 0.9808 1.0192 0.5041 3.0612 5.3336 0.2397 palmitoleate (16:1n7) 0.7099 20.4178 4.975 0.2783 9.5178 0.4863 0.6515 1.2901 0.3295 6.9851 14.5892 0.1074 pantethine 2.3595 0.5901 0.924 0.6969 0.4999 3.9795 1.1646 0.84 2.8174 1.9475 0.4999 1 pentadecanoate (15:0) 0.4035 1.1601 1.0956 0.81 1.1415 1.1104 1.3111 0.5949 0.5646 0.9977 1.0023 0.2582 phenol sulfate 0.8977 7.9621 0.3934 3.4572 22.1691 0.3934 0.8844 8.5079 0.7898 1 2.9131 0.4047 phenylacetate 1.1001 0.4109 1.4321 1.3381 0.5793 0.8999 1.7744 0.848 1.4794 0.6789 0.5692 1.2843 phenylacetylglycine 0.7572 1.1958 0.2226 31.8013 5.6452 0.2226 0.8042 0.3544 0.2528 6.8655 2.0492 0.2226 phenyllactate (PLA) 0.2768 1.142 1.8467 0.3624 0.858 0.2768 1.2588 0.2768 0.5482 0.8473 1.2454 1.2988 phenylpyruvate 1.5517 0.493 0.8 1.1494 0.3819 2.0155 0.9795 1.4285 2.1958 1.0205 0.4013 0.7384 prostaglandin F2alpha 0.0252 1.1422 0.0252 0.0252 1.9994 0.0252 0.0252 0.449 0.0252 0.0252 1 0.0252 pseudouridine 0.9877 1.419 0.7153 1.8732 2.6999 1.3281 0.4523 0.713 0.7526 1.0123 1.0288 0.4129 pyridoxate 0.8138 0.7922 0.8871 1.2884 0.607 2.4826 0.881 0.9718 1.3558 1.0282 1.3104 1.072 sebacate (C10-DC) 0.2664 0.3528 0.266 0.2322 0.3059 0.3331 1.6472 2.4768 3.1271 3.005 2.0452 2.1989 stearate (18:0) 0.4349 2.9229 1.4773 0.7873 3.1816 0.9235 1.0765 0.9045 0.6529 1.3391 2.7352 0.3736 stearidonate (18:4n3) 0.1186 4.956 1.529 0.1422 3.5231 0.2369 0.2544 0.471 0.1186 2.5081 5.38 0.1186 STVLT 1 12.7217 0.6042 0.9979 4.9736 1.4517 0.2108 4.3146 0.2749 0.6062 17.193 0.2108 sulfate* 0.9032 1.0968 0.6324 2.3505 1.3306 2.1637 0.45 0.4421 0.8064 1.5566 0.7788 1.1106 tartarate 1.2371 0.6727 1.0195 3.0702 1.3074 0.9805 1.1117 0.3545 0.948 0.9182 0.6231 1.0948 tartronate (hydroxymalonate) 0.9422 8.8984 0.3459 0.6323 16.7491 0.3459 0.3459 3.1058 0.7369 0.3459 8.0098 1 tauro-beta-muricholate 13.2127 0.983 1.5487 3.5386 1.017 0.8587 0.2374 0.1912 3.8029 0.4079 2.7017 0.7861 taurochenodeoxycholate 6.631 0.5838 1.1649 2.8928 0.8351 5.0757 0.1254 0.1271 1.9103 0.6281 2.7581 0.5264 taurocholate 11.9746 0.3135 2.3778 2.8901 0.5884 2.9484 0.1872 0.1426 1.3831 0.2502 1.697 0.6169 taurodeoxycholate 2.9435 0.5399 1.4568 1.4505 1.2196 0.7303 0.1677 0.118 2.4297 0.4583 1.3151 0.7804 taurohyocholate* 0.5249 0.5249 1.9068 2.129 0.5821 0.5249 0.5249 0.5249 1.2278 0.5249 0.7722 0.5249 taurohyodeoxycholic acid 2.8935 0.737 1.5833 1.9765 0.6312 1.9534 0.0705 0.0698 1.4187 0.2726 1.263 0.4207 taurolithocholate 3.1307 0.4645 1.8624 0.4428 0.6136 0.4428 0.4428 0.4428 2.8968 0.4428 1 0.4428 tauroursodeoxycholate 3.6607 0.5895 0.8695 2.421 1.1305 2.6634 0.2233 0.1919 2.4786 0.7333 2.5489 0.5682 tetradecadienoate (14:2)* 0.9789 5.1797 1.8686 0.3125 4.8937 0.9888 0.3125 1 0.332 3.4103 6.4256 0.3673 tetradecanedioate (C14-DC) 2.0466 1.3225 0.7513 0.605 1.5674 1.3637 0.8729 0.5355 1.0763 0.5481 1.0618 0.9382 threonylphenylalanine 2.7536 1.1632 0.525 2.1189 0.3039 2.5576 0.6475 0.2896 0.5048 1.4388 0.8368 1.4683 thymidine 1.1821 0.8818 0.966 1.4549 1.1798 1.072 0.7136 1.1035 0.9651 1.034 0.8986 0.7564 thymidine 5'-monophosphate 0.29 0.29 0.29 4.1547 0.29 1.4993 0.29 0.29 0.29 0.29 0.29 0.5007 thymine 2.2028 0.8858 1.395 1.1817 0.9217 2.5107 1.0055 0.9945 0.9882 1.8333 0.7655 0.7249 tricarballylate 1 1.1455 0.6123 6.9417 2.3121 86.6949 0.1982 0.1982 0.3232 0.1982 0.1982 0.4766 tyrosol 0.7382 0.7382 0.7382 1 0.8005 1.8307 0.7382 1.1887 0.8927 0.7382 0.7382 1.1711 tyrosylglycine 2.5191 0.6905 0.7489 0.7495 0.4218 1.2278 1.0647 0.8561 1.0753 1.0238 0.9762 1.0997 undecanedioate (C11-DC) 0.2965 0.3448 0.4059 0.2615 0.3154 0.3304 1.5941 2.2241 2.4694 2.678 1.9188 2.1154 undecanoate (11:0) 0.8072 1.1285 1.1889 1.0377 1.2892 0.9023 0.8595 0.828 1.0203 0.9797 0.9718 1.111 urate 0.4135 2.5145 0.9994 0.9699 4.2196 1.6245 0.4834 1.353 1.0006 0.1794 1.9532 0.8193 uridine 0.7186 1.599 1.427 0.8504 2.4073 0.4737 0.7819 1.0804 0.9573 1.0427 2.0031 0.5812 ursocholate 1.8004 0.5151 0.9922 0.918 0.5265 0.2792 1.0078 0.8669 1.8265 1.3075 1.09 2.6636 valerate (5:0) 1.791 0.1479 1.6435 0.5544 0.1802 2.2772 1.3631 0.7863 1.8459 0.3657 0.2756 1.2137 valerylglycine 1.0154 0.4578 0.5069 2.2886 1.8999 0.4578 0.4578 0.9846 0.4578 1.2409 0.8379 0.4578 xanthosine 0.7782 2.5399 0.5884 0.8038 5.1117 2.3077 0.3155 1.0977 1.3485 0.7286 1.8421 0.9023 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY CHEMICAL_ID RI MASS CAS PUBCHEM CHEMSPIDER KEGG HMDB_ID (12 or 13)-methylmyristate (a15:0 or i15:0) Lipid Fatty Acid, Branched 100002344 5499 241.2173 2485-71-4 151014 133106 (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 100002945 5695 269.24868 17903417 (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 100002356 5993 297.2799 2724-59-6 3083779 2340933 HMDB37397 (3'-5')-adenylyladenosine* Nucleotide Dinucleotide 100020723 2173 595.14199 94231 85040 (3'-5')-adenylylcytidine Nucleotide Dinucleotide 100009062 1920 571.13076 4833-63-0 10875494 9050769 (3'-5')-adenylylguanosine* Nucleotide Dinucleotide 100020724 1980 611.13691 444337 392294 (3'-5')-adenylyluridine Nucleotide Dinucleotide 100009060 2002 572.11478 3051-84-1 112074 100483 (3'-5')-cytidylylcytidine* Nucleotide Dinucleotide 100020727 1472 547.11953 94237 85046 (3'-5')-cytidylylguanosine Nucleotide Dinucleotide 100009063 1537 587.12567 2382-65-2 65101 58611 (3'-5')-cytidylyluridine* Nucleotide Dinucleotide 100020728 1522 548.10356 (3'-5')-guanylylcytidine Nucleotide Dinucleotide 100009064 1670 587.12567 4785-04-0 107595 96791 (3'-5')-guanylyluridine Nucleotide Dinucleotide 100009056 1772 588.10969 7/3/4785 32821064 (3'-5')-uridylylcytidine* Nucleotide Dinucleotide 100020729 1591 548.10356 (3'-5')-uridylylguanosine Nucleotide Dinucleotide 100009057 1637 588.10969 4/2/3474 107394 96654 (3'-5')-uridylyluridine Nucleotide Dinucleotide 100009058 1688 549.08756 2415-43-2 102258 92384 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 100000580 802 163.06119 154-58-5 64960 C07326 HMDB02712 1-arachidonoyl-GPC (20:4n6)* Lipid Lysophospholipid 100001551 6074 618.34125 21403155 C05208 HMDB10395 1-arachidonoyl-GPE (20:4n6)* Lipid Lysophospholipid 100001571 5874 500.27826 42607465 21403171 HMDB11517 1-arachidonoyl-GPI (20:4)* Lipid Lysophospholipid 100001654 5482 619.28888 HMDB61690 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 100001433 6250 303.23293 35474-99-8 5282281 4445452 C13857 HMDB11549 1-carboxyethylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 100020427 2628 202.10848 1-carboxyethylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 100020425 2663 202.10848 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 100020419 2844 236.09283 19276386 1-carboxyethyltyrosine Amino Acid Tyrosine Metabolism 100020421 1846 252.08774 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 100020423 2008 188.09283 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 100006121 6400 305.24858 1-dihomo-linoleoylglycerol (20:2) Lipid Monoacylglycerol 100001483 6800 307.26423 21403143 1-docosahexaenoylglycerol (22:6) Lipid Monoacylglycerol 100001481 6150 309.22236 10477810 HMDB11587 1-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 100020769 6390 267.23293 58191491 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 100001435 6214 277.21728 124151-74-2 53480978 21403134 HMDB11569 1-linoleoyl-GPA (18:2)* Lipid Lysophospholipid 100009082 5483 433.23606 24766514 HMDB07856 1-linoleoyl-GPC (18:2) Lipid Lysophospholipid 100001395 6160 594.34125 11988421 10160888 C04100 HMDB10386 1-linoleoyl-GPE (18:2)* Lipid Lysophospholipid 100001570 5900 476.27826 52925130 21403170 HMDB11507 1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid 100009227 5516 507.27284 1-linoleoyl-GPI (18:2)* Lipid Lysophospholipid 100001778 5494 595.28888 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 100001040 6477 279.23293 2277-28-3 5283469 4446589 1-margaroylglycerol (17:0) Lipid Monoacylglycerol 100001429 6571 269.24858 68002-72-2 107036 96316 1-meadoylglycerol (20:3n9)* Lipid Monoacylglycerol 100020746 6450 305.24858 1-methyl-beta-carboline-3-carboxylic acid Xenobiotics Food Component/Plant 100004434 3190 225.06695 22329-38-0 5406157 4546099 1-myristoylglycerol (14:0) Lipid Monoacylglycerol 100001618 6353.3 227.20163 75685-84-6 79050 71382 C01885 HMDB11561 1-oleoyl-GPG (18:1)* Lipid Lysophospholipid 100005716 5610 509.28849 34999689 1-oleoyl-GPI (18:1) Lipid Lysophospholipid 100001777 5599 597.30453 1-oleoyl-GPS (18:1) Lipid Lysophospholipid 100000630 5607 522.28374 326589-90-6 9547099 7826049 HMDB61694 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 100000924 6650 281.24858 111-03-5 5283468 4446588 HMDB11567 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 100008952 6094 253.21727 HMDB11565 1-palmitoyl-galactosylglycerol (16:0)* Lipid Galactosyl Glycerolipids 100010885 6161 491.32255 10413348 8588782 1-palmitoyl-GPA (16:0) Lipid Lysophospholipid 100001445 5600 409.23606 17618-08-5 6419701 4925335 C04036 HMDB00327 1-palmitoyl-GPG (16:0)* Lipid Lysophospholipid 100005717 5570 483.27284 3300276 2548639 1-palmitoyl-GPI (16:0) Lipid Lysophospholipid 100001655 5564 571.28888 HMDB61695 1-palmitoyl-GPS (16:0)* Lipid Lysophospholipid 100005805 5572 496.26809 9547100 7826050 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 100000827 6550 255.23293 542-44-9 14900 14201 HMDB31074 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 100001431 6200 241.21728 104140-07-0 190750 165667 1-stearoyl-GPA (18:0) Lipid Lysophospholipid 100001670 5829 437.26736 325465-92-7;799268-65-8 89567 80837 1-stearoyl-GPG (18:0) Lipid Lysophospholipid 100001462 5816 511.30414 21403138 1-stearoyl-GPI (18:0) Lipid Lysophospholipid 100000656 5794 599.32018 796963-93-4 21403067 HMDB61696 1-stearoyl-GPS (18:0)* Lipid Lysophospholipid 100004327 5800 524.29939 9547101 7826051 10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid 100001278 5555 267.23295 29743-97-3 5312435 4471860 HMDB60038 10-hydroxystearate Lipid Fatty Acid, Monohydroxy 100005852 5370 299.25917 9561835 7838048 HMDB37396 10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid 100001277 5780 295.26425 73033-09-7 5312513 4471938 HMDB13622 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 62 5137 313.23843 263399-35-5 10236635 8412123 C14829 HMDB04705 12-dehydrocholate Lipid Secondary Bile Acid Metabolism 100001072 4871 405.26464 2458-08-4;2458-08-4 94235 85044 HMDB00400 12-HETE Lipid Eicosanoid 100002167 5326 319.22786 71030-37-0;73837-14-6 5312983 21509475 HMDB06111 12-ketolithocholate Lipid Secondary Bile Acid Metabolism 100020859 5130 389.26973 5130-29-0 3080612 2338365 HMDB00328 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 100002196 5275 295.22825 43013 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 100002953 5236.2 271.22786 506-13-8 10466 10034 C18218 HMDB06294 18-methylnonadecanoate (i20:0) Lipid Fatty Acid, Branched 100019953 6170 311.29555 4383090 3584985 2'-deoxyguanosine Nucleotide Purine Metabolism, Guanine containing 348 1700 266.08948 961-07-9 187790 163230 C00330 HMDB00085 2'-deoxyinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 100000135 1688 251.07857 890-38-0 65058 58569 C05512 HMDB00071 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 536 1586 227.0673 951-78-0 13712 13118 C00526 HMDB00012 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 100010896 1831 257.07791 2140-76-3 102212 92343 2-arachidonoylglycerol (20:4) Lipid Monoacylglycerol 100000584 6170 303.23293 53847-30-6 5282280 4445451 C13856 HMDB04666 2-dihomo-linoleoylglycerol (20:2)* Lipid Monoacylglycerol 100020771 6700 307.26423 2-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 100020770 6284 267.23293 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 100001541 1800 131.07136 488-15-3 164623 144317 HMDB00317 2-hydroxyarachidate* Lipid Fatty Acid, Monohydroxy 100019892 5990 327.29047 5225199 4395406 2-hydroxybehenate Lipid Fatty Acid, Monohydroxy 100015637 6384 355.32177 193484 167899 2-hydroxymyristate Lipid Fatty Acid, Monohydroxy 100001180 5364 243.19656 2507-55-3 1563 1508 C13790 HMDB02261 2-hydroxynervonate* Lipid Fatty Acid, Monohydroxy 100015638 6345 381.33742 5312783 4472208 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 100001579 5511.2 271.22786 764-67-0 92836 83805 HMDB31057 2-hydroxysebacate Lipid Fatty Acid, Dicarboxylate 100020378 1324 217.10814 103963-71-9 128458 113866 HMDB00424 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 1239 5695 299.25917 629-22-1 69417 62625 C03045 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 100000987 6250 279.23293 3443-82-1 5365676 4517636 HMDB11538 2-methylcitrate/homocitrate Energy TCA Cycle 100008929 575 205.03538 2-myristoylglycerol (14:0) Lipid Monoacylglycerol 100001408 6230 227.20163 27214-38-6 137938 121585 HMDB11530 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 100000943 6500 281.24858 3443-84-3 5319879 4478086 HMDB11537 2-oxindole-3-acetate Xenobiotics Food Component/Plant 100003109 2076 190.05096 2971-31-5 3080590 2338343 HMDB35514 2-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 100008953 6016 253.21727 HMDB11565 2-palmitoyl-galactosylglycerol (16:0)* Lipid Galactosyl Glycerolipids 100020696 6060 491.32255 2-palmitoyl-GPC (16:0)* Lipid Lysophospholipid 100001562 6215 570.34125 15061532 21403165 HMDB61702 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 100001048 6400 255.23293 23470-00-0 123409 110006 HMDB11533 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 100003901 6350 480.30956 24769218 HMDB11129 3,4-methylene heptanoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 100010861 3818 198.11356 3-(3-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 100001624 1980 165.05571 621-54-5 91 89 C11457 HMDB00375 3-(4-hydroxyphenyl)lactate Amino Acid Tyrosine Metabolism 240 1379 181.05063 6482-98-0 9378 9010 C03672 HMDB00755 3-(4-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 100002914 1670 165.05571 501-97-3 10394 9965 C01744 HMDB02199 3-dehydrocholate Lipid Secondary Bile Acid Metabolism 100001062 5050 405.26464 2304-89-4 159655 140376 HMDB00502 3-dehydrodeoxycholate Lipid Secondary Bile Acid Metabolism 100020860 5235 389.26973 1/7/4185 160738 141233 HMDB62742 3-deoxyoctulosonate Xenobiotics Bacterial/Fungal 100000095 654.9 237.06159 103404-70-2 4636210 3826376 3-hydroxybehenate* Lipid Fatty Acid, Monohydroxy 100019890 6290 355.32177 5282921 4446048 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 100006367 1725 131.07136 10191-24-9 151492 133518 3-hydroxymargarate Lipid Fatty Acid, Monohydroxy 100021375 5577 285.24351 40165-89-7 93220 84160 3-hydroxymargaroylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 100021376 5555 342.26498 10545348 8720739 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 100000773 3446 159.10266 88930-08-9 26613 24791 HMDB01954 3-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 100000983 5476 271.22786 928-17-6 301590 266538 HMDB10734 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 100008933 5674 299.25917 45261-96-9 5282907 4446034 3-indoleglyoxylic acid Xenobiotics Food Component/Plant 100020372 2140 188.03531 1477-49-2 73863 66497 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 100000467 2222.2 212.0023 2642-37-7 10258 9840 HMDB00682 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 100000036 2064.2 129.05572 1460-34-0;51829-07-3 47 46 C00671 HMDB03736 3-phenylpropionate (hydrocinnamate) Xenobiotics Benzoate Metabolism 100000010 2860 149.0608 501-52-0 107 10181339 C05629 HMDB00764 3b-hydroxy-5-cholenoic acid Lipid Secondary Bile Acid Metabolism 100004182 5205 373.27482 5255-17-4 92997 83950 HMDB00308 3beta-hydroxy-5-cholestenoate Lipid Sterol 100006370 5398 415.32177 6561-58-6 165511 C17333 4-hydroxybenzoate Xenobiotics Benzoate Metabolism 100000862 820 137.02441 99-96-7 135 132 C00156 HMDB00500 4-hydroxycinnamate Xenobiotics Food Component/Plant 100001675 1457 163.04006 501-98-4 637542 553148 C00811 HMDB02035 4-hydroxymandelate Xenobiotics Benzoate Metabolism 1115 772.7 167.03498 7198-10-9;184901-84-6 328 321 C03198 HMDB00822 4-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 144 1361 151.04007 156-38-7 127 3881560 C00642 HMDB00020 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 1141 1690 179.03498 156-39-8 979 954 C01179 HMDB00707 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 100000551 2170 129.05571 816-66-0 70 69 C00233 HMDB00695 4-methylthio-2-oxobutanoate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 100003712 1635 147.01213 583-92-6 473 460 C01180 HMDB01553 4-thiouracil Xenobiotics Chemical 100000805 1345 126.99715 591-28-6 2734394 2016146 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 100001425 1119 245.07791 5/4/5627 94312 85115 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 100001232 5224 197.1547 2430-94-6 5312378 4471803 HMDB00529 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 100001446 1778.1 257.07791 1463-10-1 445408 393058 HMDB00884 5-oxoproline Amino Acid Glutathione Metabolism 1021 738.5 128.03531 98-79-3 7405 7127 C01879 HMDB00267 6-beta-hydroxylithocholate Lipid Secondary Bile Acid Metabolism 100001625 4830 391.28538 668-49-5 5283821 4446909 C15515 HMDB00811 6-oxolithocholate Lipid Secondary Bile Acid Metabolism 100001068 5033 389.26973 2393-61-5 164960 144621 7,12-diketolithocholate Lipid Secondary Bile Acid Metabolism 100001070 4215 403.24899 517-33-9 3080560 2338317 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) Lipid Sterol 100001609 5288.1 429.30103 115538-85-7 3081085 2338765 C17337 HMDB12458 7-ketodeoxycholate Lipid Secondary Bile Acid Metabolism 100001063 4821 405.26464 911-40-0 188292 163659 HMDB00391 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 179 5180 313.23843 263399-34-4 9966640 8142232 C14828 HMDB04704 9,10-DiHOME sulfate Lipid Fatty Acid, Dihydroxy 100020597 4565 393.19524 aconitate [cis or trans] Energy TCA Cycle 100001359 580 173.00916 adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001193 5678 331.26425 2091-25-0 5497181 4445971 C16527 HMDB02226 alpha-muricholate Lipid Primary Bile Acid Metabolism 100001280 4765 407.28029 2393-58-0 3083761 2340918 C17647 HMDB00506 arachidate (20:0) Lipid Long Chain Saturated Fatty Acid 893 6240 311.29555 506-30-9 10467 10035 C06425 HMDB02212 arachidonate (20:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 229 5535 303.23295 506-32-1 444899 392692 C00219 HMDB01043 azelate (C9-DC) Lipid Fatty Acid, Dicarboxylate 2029 1276 187.09758 123-99-9 2266 2179 C08261 HMDB00784 benzoate Xenobiotics Benzoate Metabolism 100000008 1750 121.0295 65-85-0 243 238 C00180 HMDB01870 beta-muricholate Lipid Primary Bile Acid Metabolism 100001066 4794 407.28029 2393-59-1 5283853 2340919 C17726 HMDB00415 biopterin Cofactors and Vitamins Tetrahydrobiopterin Metabolism 1548 1398 236.07891 22150-76-1 445040 392795 C06313 HMDB00468 branched chain 14:0 dicarboxylic acid** Lipid Fatty Acid, Dicarboxylate 100021374 3849 257.17583 butyrate (4:0) Lipid Short Chain Fatty Acid 1143 1062 87.04515 109-92-6 264 259 C00246 HMDB00039 caprate (10:0) Lipid Medium Chain Fatty Acid 888 5090.7 171.13905 334-48-5 2969 2863 C01571 HMDB00511 caproate (6:0) Lipid Medium Chain Fatty Acid 926 2713.7 115.07645 142-62-1 8892 8552 C01585 HMDB00535 caprylate (8:0) Lipid Medium Chain Fatty Acid 932 4362 143.10775 124-07-2 379 370 C06423 HMDB00482 chenodeoxycholate Lipid Primary Bile Acid Metabolism 1123 5264 391.28538 474-24-9;474-25-9 10133 C02528 HMDB00518 chenodeoxycholic acid sulfate (1) Lipid Primary Bile Acid Metabolism 100021650 4531 235.11746 chenodeoxycholic acid sulfate (3) Lipid Primary Bile Acid Metabolism 100021652 4940 235.11746 cholate Lipid Primary Bile Acid Metabolism 136 5165 407.28029 81-25-4 221493 C00695 HMDB00619 cholate sulfate Lipid Primary Bile Acid Metabolism 100006637 4557 243.11491 cinnamoylglycine Xenobiotics Food Component/Plant 100002253 3127 204.06661 16534-24-0 709625 618829 HMDB11621 cis-4-decenoate (10:1n6)* Lipid Medium Chain Fatty Acid 100002796 4890 169.1234 505-90-8 5312351 4471776 citrate Energy TCA Cycle 1124 582 191.01973 77-92-9 311 305 C00158 HMDB00094 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 100000808 640.9 199.96928 1637-71-4 115015 102939 C05824 HMDB00731 daidzein Xenobiotics Food Component/Plant 100001219 3566 253.05063 486-66-8 5281708 4445025 C10208 HMDB03312 dehydrolithocholate Lipid Secondary Bile Acid Metabolism 100001067 5360 373.27482 1553-56-6 159623 140347 HMDB00502 deoxycholate Lipid Secondary Bile Acid Metabolism 302 5294 391.28538 83-44-3 222528 389318 C04483 HMDB00626 digalactosylglycerol* Lipid Galactosyl Glycerolipids 100003065 781 415.14571 24695921 dihomo-linoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1231 5730 307.26425 2091-39-6 6439848 4944228 C16525 HMDB05060 dihomo-linolenate (20:3n3 or n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001739 5596 305.2486 17046-59-2 5280581 4471954 C03242 HMDB02925 dihydrocaffeate Xenobiotics Food Component/Plant 100002451 1430 181.05063 1078-61-1 348154 308986 C10447 HMDB00423 dihydroferulate Xenobiotics Food Component/Plant 100003432 1928 195.06628 1135-23-5 14340 13701 DIMBOA Xenobiotics Food Component/Plant 100003884 2165 210.04079 15893-52-4 2358 2268 C04720 docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001182 6034 335.29555 7370-49-2 5282807 4445934 C16533 HMDB61714 docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100000665 5525 327.23295 6217-54-5 445580 393183 C06429 HMDB02183 docosapentaenoate (n3 DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001181 5571 329.2486 2234-74-4 6441454 C16513 HMDB06528 docosapentaenoate (n6 DPA; 22:5n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001580 5624.5 329.2486 25182-74-5 6441454 4945614 C16513 HMDB01976 docosatrienoate (22:3n6)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100015762 5850 333.27989 dodecanedioate (C12-DC) Lipid Fatty Acid, Dicarboxylate 100001102 2990 229.14453 693-23-2 12736 12213 C02678 HMDB00623 dodecenedioate (C12:1-DC)* Lipid Fatty Acid, Dicarboxylate 100019972 2700 227.12887 eicosanedioate (C20-DC) Lipid Fatty Acid, Dicarboxylate 100002951 5200.9 341.26973 2424-92-2 75502 68030 eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 2050 5450 301.2173 10-2005-9;10417-94-4 446284 393682 C06428 HMDB01999 eicosenoate (20:1) Lipid Long Chain Monounsaturated Fatty Acid 100001335 5950 309.2799 5282768 4445895 C16526 HMDB02231 enterodiol Xenobiotics Food Component/Plant 100003072 4327 301.14453 80226-00-2 123725 110294 enterolactone Xenobiotics Food Component/Plant 100003070 4515 297.11323 78473-71-9 10685477 8860823 erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1087 6355.6 337.3112 112-86-7 5281116 7924 C08316 HMDB02068 erythrose Xenobiotics Food Component/Plant 100001042 780 119.03498 583-50-6 94176 84990 C01796 HMDB02649 ferulate Xenobiotics Food Component/Plant 100001542 1755 193.05063 537-98-4 445858 393368 C01494 HMDB00954 flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism 327 2425 784.14985 146-14-5;84366-81-4 643975 559059 C00016 HMDB01248 flavin mononucleotide (FMN) Cofactors and Vitamins Riboflavin Metabolism 100000251 2390 455.09733 130-40-5 710 690 C00061 HMDB01520 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism 100002094 3843 263.12888 178167-75-4 133098 117455 HMDB01931 genistein Xenobiotics Food Component/Plant 100001221 3754 269.04554 446-72-0 5280961 4444448 C06563 HMDB03217 glycerol Lipid Glycerolipid Metabolism 1254 758 91.04007 56-81-5 753 733 C00116 HMDB00131 glyco-beta-muricholate** Lipid Primary Bile Acid Metabolism 100020214 4762 464.30176 glycocholate sulfate Lipid Primary Bile Acid Metabolism 100006639 4560 271.62565 glycodeoxycholate Lipid Secondary Bile Acid Metabolism 100000436 5281 448.30684 360-65-6 3035026 C05464 HMDB00631 guanosine-2',3'-cyclic monophosphate Nucleotide Purine Metabolism, Guanine containing 74 1480 344.04016 15718-49-7 92823 369712 C06194 HMDB11629 heneicosapentaenoate (21:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100015797 5514 315.23295 24257-10-1 11998573 10171040 heptadecatrienoate (17:3)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100020715 5390 263.20165 16061034 17220717 C16344 heptanoate (7:0) Lipid Medium Chain Fatty Acid 925 3670 129.0921 111-14-8 8094 7803 C17714 HMDB00666 hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100009394 5398 251.20165 28290-73-5 13628094 HMDB00477 hexadecanedioate (C16-DC) Lipid Fatty Acid, Dicarboxylate 100001614 4615 285.20713 505-54-4 10459 10027 C19615 HMDB00672 hexadecatrienoate (16:3n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100009393 5330 249.186 7561-64-0 5312428 4471853 hexadecenedioate (C16:1-DC)* Lipid Fatty Acid, Dicarboxylate 100019975 4380 283.19148 hexanoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 100001527 2900 172.09791 24003-67-6 99463 89859 HMDB00701 hippurate Xenobiotics Benzoate Metabolism 100000014 2106.9 178.05096 495-69-2 464 451 C01586 HMDB00714 histidine Amino Acid Histidine Metabolism 355 755.9 154.0622 5934-29-2 6274 752 C00135 HMDB00177 hydroxy-undecanedioate (OH-C11:0-DC)* Lipid Fatty Acid, Monohydroxy 100021710 1482 231.1237 hyocholate Lipid Secondary Bile Acid Metabolism 100001279 5046 407.28029 547-75-1 92805 21403098 C17649 HMDB00760 I-urobilinogen Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 100001226 4190 591.31881 14684-37-8 26818 24980 C05790 HMDB04157 indole-3-carboxylate Amino Acid Tryptophan Metabolism 100002185 1710 160.0404 771-50-6 69867 C19837 HMDB03320 indoleacetate Amino Acid Tryptophan Metabolism 100001034 2200 174.05605 6505-45-9 802 780 C00954 HMDB00197 indolelactate Amino Acid Tryptophan Metabolism 100000463 2286 204.06661 832-97-3 92904 83867 C02043 HMDB00671 isohyodeoxycholate Lipid Secondary Bile Acid Metabolism 100015988 4980 391.28538 570-84-3 5283822 4446910 HMDB00664 isoleucylglycine Peptide Dipeptide 100003169 1992 187.10881 868-28-0 342532 303621 HMDB28907 isovalerate (i5:0) Amino Acid Leucine, Isoleucine and Valine Metabolism 100000708 1564 101.0608 503-74-2 10430 10001 C08262 HMDB00718 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 100001452 1950 158.08226 16284-60-9 546304 475516 HMDB00678 kynurenate Amino Acid Tryptophan Metabolism 98 2224 188.03531 492-27-3 3845 3712 C01717 HMDB00715 L-urobilin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 100002568 4624 593.33446 34217-90-8 5280818 4444369 C05793 HMDB04159 lactobacillic acid Xenobiotics Bacterial/Fungal 100021065 5822 295.26425 503-06-0 10417 9988 laurate (12:0) Lipid Medium Chain Fatty Acid 181 5300 199.17035 143-07-7 3893 3756 C02679 HMDB00638 linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 180 5535 279.23295 60-33-3 5280450 4444105 C01595 HMDB00673 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001337 5450 277.2173 5280934 4444437 C06426 HMDB03073 linoleoyl ethanolamide Lipid Endocannabinoid 100006726 6150 322.27515 68171-52-8 5283446 4446566 HMDB12252 lithocholate Lipid Secondary Bile Acid Metabolism 405 5372 375.29047 434-13-9 9903 9519 C03990 HMDB00761 malate Energy TCA Cycle 409 615.6 133.01425 6915-15-7 525 510 C00149 HMDB00156 maltotriose Carbohydrate Glycogen Metabolism 100000276 812 503.16175 1109-28-0 439586 388669 C01835 HMDB01262 margarate (17:0) Lipid Long Chain Saturated Fatty Acid 891 5731 269.2486 506-12-7 10465 10033 HMDB02259 mead acid (20:3n9) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001472 5650 305.2486 20590-32-3 5312531 4471956 HMDB10378 myristate (14:0) Lipid Long Chain Saturated Fatty Acid 519 5440 227.20165 544-63-8 11005 10539 C06424 HMDB00806 myristoleate (14:1n5) Lipid Long Chain Monounsaturated Fatty Acid 100001198 5346.9 225.186 544-64-9 5281119 4444564 C08322 HMDB02000 N-acetyl-beta-glucosaminylamine Carbohydrate Aminosugar Metabolism 1216 759 219.09864 4229-38-3 439454 388560 C01239 HMDB01104 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 100001276 2325 172.09791 3077-46-1 306109 2081100 HMDB61684 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1082 2400 172.09791 1188-21-2 70912 64075 C02710 HMDB11756 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1083 1787 190.05434 65-82-7 448580 395338 C02712 HMDB11745 N-acetylmuramate Carbohydrate Aminosugar Metabolism 100000283 860 292.10379 10597-89-4 5462244 74681 C02713 HMDB60493 N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 100001256 2597 206.08226 2018-61-3 74839 67404 C03519 HMDB00512 N-acetylsphingosine Lipid Sphingosines 1302 6000 340.28571 3102-57-6 5497136 4593710 C00195 HMDB04950 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 100005466 800 166.01795 159864 140553 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 100001274 821.6 160.06153 17093-74-2 152204 3841173 HMDB62557 N-acetyltyrosine Amino Acid Tyrosine Metabolism 100001104 1680 222.07718 537-55-3 68310 61606 HMDB00866 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1084 1704 158.08226 96-81-1 66789 60154 HMDB11757 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 100004523 858 173.09316 9920500 8096135 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 194 1543.8 176.03869 4289-98-9 439750 388809 C03145 HMDB01015 N-formylphenylalanine Amino Acid Tyrosine Metabolism 100006056 2360 192.06661 13200-85-6 759256 663938 N-linoleoyltaurine* Lipid Endocannabinoid 100005814 5505 386.23705 N-oleoyltaurine Lipid Endocannabinoid 100003119 5610 388.2527 52514-04-2 6437033 4941625 N-palmitoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 100003686 5580 312.25441 2441-41-0 151008 133100 HMDB13034 N-stearoyltaurine Lipid Endocannabinoid 100003240 5782 390.26835 63155-80-6 168274 147194 N2,N6-diacetyllysine Amino Acid Lysine Metabolism 100006124 1604 229.11938 499-86-5 91827 82921 N2-acetyllysine Amino Acid Lysine Metabolism 100001721 828.3 187.10881 1946-82-3 92907 83869 C12989 HMDB00446 N6-acetyllysine Amino Acid Lysine Metabolism 100001734 1059 187.10881 692-04-6 92832 83801 C02727 HMDB00206 nisinate (24:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100015785 5657 355.26425 68378-49-4 11792612 9967286 HMDB02007 nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid 892 6068 297.2799 646-30-0 12591 12071 C16535 HMDB00772 octadecadienedioate (C18:2-DC)* Lipid Fatty Acid, Dicarboxylate 100019982 4676 309.20714 octadecanedioate (C18-DC) Lipid Fatty Acid, Dicarboxylate 100001615 5043 313.23843 871-70-5 70095 63283 HMDB00782 octadecenedioate (C18:1-DC)* Lipid Fatty Acid, Dicarboxylate 100019978 4875 311.22279 oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid 100008930 5655 281.2486 p-cresol glucuronide* Amino Acid Tyrosine Metabolism 100006191 2420 283.08232 17680-99-8 154035 135751 HMDB11686 p-cresol sulfate Xenobiotics Benzoate Metabolism 100001315 2890 187.00705 3233-57-7 4615423 3806480 HMDB11635 p-hydroxybenzaldehyde Xenobiotics Benzoate Metabolism 1276 2040 121.0295 123-08-0 126 123 C00633 HMDB11718 palmitate (16:0) Lipid Long Chain Saturated Fatty Acid 424 5618 255.23295 57-10-3 985 960 C00249 HMDB00220 palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid 452 5475 253.2173 373-49-9 445638 393216 C08362 HMDB03229 pantethine Cofactors and Vitamins Pantothenate and CoA Metabolism 100002991 3590 553.23713 16816-67-4 452306 398402 C12661 HMDB03828 pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid 980 5521 241.2173 1002-84-2;10002-84-2 13849 13249 C16537 HMDB00826 phenol sulfate Amino Acid Tyrosine Metabolism 100001510 2156 172.9914 937-34-8 74426 67018 C02180 HMDB60015 phenylacetate Amino Acid Phenylalanine Metabolism 100000011 2150 135.04515 103-82-2 999 10181341 C07086 HMDB00209 phenylacetylglycine Peptide Acetylated Peptides 100001275 2375 192.06661 500-98-1 68144 61452 C05598 HMDB00821 phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 100000774 2208 165.05571 828-01-3 3848 3715 C05607 HMDB00779 phenylpyruvate Amino Acid Phenylalanine Metabolism 241 2515 163.04007 156-06-9 997 972 C00166 HMDB00205 prostaglandin F2alpha Lipid Eicosanoid 100000574 4658 353.23334 551-11-1 5280363 4444062 C00639 HMDB01139 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 821 1100 243.06226 1445-07-4 15047 21403010 C02067 HMDB00767 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 100001121 2185 182.04588 82-82-6 6723 6467 C00847 HMDB00017 sebacate (C10-DC) Lipid Fatty Acid, Dicarboxylate 100001211 1788 201.11323 111-20-6 5192 5004 C08277 HMDB00792 stearate (18:0) Lipid Long Chain Saturated Fatty Acid 439 5872 283.26425 57-11-4 5281 5091 C01530 HMDB00827 stearidonate (18:4n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100001229 5395 275.20165 111174-40-4 5312508 4471933 C16300 HMDB06547 STVLT Peptide Polypeptide 100009342 2692 518.28315 sulfate* Xenobiotics Chemical 100002528 616 96.9601 14808-79-8 1118 1086 C00059 HMDB01448 tartarate Xenobiotics Food Component/Plant 100000295 615.3 149.00916 87-69-4;6106-24-7 444305 852 C00898 HMDB00956 tartronate (hydroxymalonate) Xenobiotics Food Component/Plant 100000840 610 118.99859 80-69-3 45 44 C02287 HMDB35227 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 100001250 4774 514.28439 25696-60-0 168408 147312 HMDB00932 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 1629 5250 498.28948 6009-98-9 387316 343282 C05465 HMDB00951 taurocholate Lipid Primary Bile Acid Metabolism 1648 5150 514.28439 145-42-6 6675 C05122 HMDB00036 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 1668 5257.4 498.28948 207737-97-1 2733768 2015539 C05463 HMDB00896 taurohyocholate* Lipid Secondary Bile Acid Metabolism 100004084 5000 514.28439 taurohyodeoxycholic acid Lipid Secondary Bile Acid Metabolism 100003869 5073 498.28948 38411-85-7 119046 106373 taurolithocholate Lipid Secondary Bile Acid Metabolism 100001065 5345 482.29456 516-90-5 10595 10150 C02592 HMDB00722 tauroursodeoxycholate Lipid Secondary Bile Acid Metabolism 100002912 5025 498.28948 14605-22-2 9848818 24539842 HMDB00874 tetradecadienoate (14:2)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 100020343 5292 223.17035 39039-37-7 5312409 4471834 HMDB00560 tetradecanedioate (C14-DC) Lipid Fatty Acid, Dicarboxylate 100001613 3985 257.17583 821-38-5 13185 12630 HMDB00872 threonylphenylalanine Peptide Dipeptide 100001125 2322 265.11938 16875-27-7 4099799 3313819 HMDB29068 thymidine Nucleotide Pyrimidine Metabolism, Thymine containing 872 1963.7 241.08299 50-89-5 5789 5585 C00214 HMDB00273 thymidine 5'-monophosphate Nucleotide Pyrimidine Metabolism, Thymine containing 1248 883 321.04933 33430-62-5 9700 10239189 C00364 HMDB01227 thymine Nucleotide Pyrimidine Metabolism, Thymine containing 882 1654 125.03565 65-71-4 1135 1103 C00178 HMDB00262 tricarballylate Energy TCA Cycle 2053 578 175.02481 99-14-9 14925 14220 C19806 HMDB31193 tyrosol Amino Acid Tyrosine Metabolism 100003493 2716 137.0608 501-94-0 10393 9964 C06044 HMDB04284 tyrosylglycine Peptide Dipeptide 100003598 1635 237.08808 673-05-5 259323 227627 HMDB29105 undecanedioate (C11-DC) Lipid Fatty Acid, Dicarboxylate 100001617 2440 215.12888 1852-04-6 15816 15037 HMDB00888 undecanoate (11:0) Lipid Medium Chain Fatty Acid 889 5219.2 185.1547 334-48-5 8180 7888 C17715 HMDB00947 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1134 757.1 167.02106 69-93-2;120K5305 1175 C00366 HMDB00289 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 535 1457.6 243.06226 58-96-8 6029 5807 C00299 HMDB00296 ursocholate Lipid Secondary Bile Acid Metabolism 100002913 4648 407.28029 2955-27-3 valerate (5:0) Lipid Short Chain Fatty Acid 1136 1718 101.0608 109-52-4 7991 7701 C00803 HMDB00892 valerylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 100001451 2071 158.08226 24003-66-5 4737557 3924818 HMDB00927 xanthosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 100000299 1075 283.0684 146-80-5 64959 58484 C01762 HMDB00299 METABOLITES_END #END