#METABOLOMICS WORKBENCH zuo_MUSC_20230803_094635 DATATRACK_ID:4200 STUDY_ID:ST002809 ANALYSIS_ID:AN004568 PROJECT_ID:PR001756 VERSION 1 CREATED_ON August 7, 2023, 1:13 pm #PROJECT PR:PROJECT_TITLE Role of cilia in mitochondrial function PR:PROJECT_SUMMARY Autosomal dominant polycystic kidney disease (ADPKD), the most common PR:PROJECT_SUMMARY potentially lethal genetic disease in humans and the fourth leading cause of PR:PROJECT_SUMMARY kidney disease, exhibits features of both a ciliary and metabolic disorder. Our PR:PROJECT_SUMMARY previous research revealed that cells overexpressing Exoc5 with elongated cilia PR:PROJECT_SUMMARY demonstrate enhanced recovery from oxidative stress. To investigate the PR:PROJECT_SUMMARY connection between primary cilia and metabolism, we conducted an unbiased PR:PROJECT_SUMMARY metabolomics screen. Global metabolic profiling was performed on canine MDCK PR:PROJECT_SUMMARY cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5 PR:PROJECT_SUMMARY knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout PR:PROJECT_SUMMARY (KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation PR:PROJECT_SUMMARY (CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss. PR:PROJECT_SUMMARY Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental PR:PROJECT_SUMMARY group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and PR:PROJECT_SUMMARY control MDCK cells, as well as six independent replicates of murine Ift88 KO and PR:PROJECT_SUMMARY rescue cells. Cell pellets were obtained from the cultures, and we analyzed the PR:PROJECT_SUMMARY global metabolic profiles for all 36 cell pellets. The most significant findings PR:PROJECT_SUMMARY from the metabolomics screen indicated defects in tryptophan metabolism. This PR:PROJECT_SUMMARY discovery suggests a potential link between primary cilia function and PR:PROJECT_SUMMARY tryptophan-related metabolic pathways. Further exploration of these findings may PR:PROJECT_SUMMARY shed light on the underlying mechanisms and implications for ADPKD pathogenesis PR:PROJECT_SUMMARY and metabolic disturbances. PR:INSTITUTE Medical University of South Carolina PR:DEPARTMENT Medicine PR:LAST_NAME Lipschutz PR:FIRST_NAME Josh PR:ADDRESS 96 Jonathan Lucas St, Charleston, SC 29425 PR:EMAIL lipschut@musc.edu PR:PHONE 843-792-7659 #STUDY ST:STUDY_TITLE Role of cilia in mitochondrial function ST:STUDY_TYPE cultured cells ST:STUDY_SUMMARY Autosomal dominant polycystic kidney disease (ADPKD), the most common ST:STUDY_SUMMARY potentially lethal genetic disease in humans and the fourth leading cause of ST:STUDY_SUMMARY kidney disease, exhibits features of both a ciliary and metabolic disorder. Our ST:STUDY_SUMMARY previous research revealed that cells overexpressing Exoc5 with elongated cilia ST:STUDY_SUMMARY demonstrate enhanced recovery from oxidative stress. To investigate the ST:STUDY_SUMMARY connection between primary cilia and metabolism, we conducted an unbiased ST:STUDY_SUMMARY metabolomics screen. Global metabolic profiling was performed on canine MDCK ST:STUDY_SUMMARY cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5 ST:STUDY_SUMMARY knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout ST:STUDY_SUMMARY (KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation ST:STUDY_SUMMARY (CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss. ST:STUDY_SUMMARY Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental ST:STUDY_SUMMARY group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and ST:STUDY_SUMMARY control MDCK cells, as well as six independent replicates of murine Ift88 KO and ST:STUDY_SUMMARY rescue cells. Cell pellets were obtained from the cultures, and we analyzed the ST:STUDY_SUMMARY global metabolic profiles for all 36 cell pellets. The most significant findings ST:STUDY_SUMMARY from the metabolomics screen indicated defects in tryptophan metabolism. This ST:STUDY_SUMMARY discovery suggests a potential link between primary cilia function and ST:STUDY_SUMMARY tryptophan-related metabolic pathways. Further exploration of these findings may ST:STUDY_SUMMARY shed light on the underlying mechanisms and implications for ADPKD pathogenesis ST:STUDY_SUMMARY and metabolic disturbances. ST:INSTITUTE Medical University of South Carolina ST:DEPARTMENT Medicine ST:LAST_NAME Lipschutz ST:FIRST_NAME Josh ST:ADDRESS 96 Jonathan Lucas St, Charleston, SC 29425 ST:EMAIL lipschut@musc.edu ST:PHONE 8437927659 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mouse/canine SU:TAXONOMY_ID 9606 #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 - MUSC-00277 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00278 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00279 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00280 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00281 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00282 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00283 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00284 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00285 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00286 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00287 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00288 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00289 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00290 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00291 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00292 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00293 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00294 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00295 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00296 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00297 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00298 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00299 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00300 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00301 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00302 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00303 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00304 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00305 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00306 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00307 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00308 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00309 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00310 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00311 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00312 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells #COLLECTION CO:COLLECTION_SUMMARY Six independent replicates of Exoc5 OE, KD, CTS-mut, and control MDCK cells were CO:COLLECTION_SUMMARY grown in cell culture in 15 cm dishes. The cells were then washed in PBS, CO:COLLECTION_SUMMARY scraped, and centrifuged to a pellet and snap frozen in liquid nitrogen. CO:COLLECTION_SUMMARY Similarly six independent replicates of murine Ift88 KO and rescue cells were CO:COLLECTION_SUMMARY grown in cell culture, washed with PBS, scraped, centrifuged to a pellet and CO:COLLECTION_SUMMARY snap frozen in liquid nitrogen. CO:SAMPLE_TYPE Cultured kidney cells #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were thawed on ice prior to extraction. Samples were prepared using the SP:SAMPLEPREP_SUMMARY automated MicroLab STAR® system from Hamilton Company. Several recovery SP:SAMPLEPREP_SUMMARY standards were added prior to the first step in the extraction process for QC SP:SAMPLEPREP_SUMMARY purposes. In order to dissociate small molecules bound to or trapped in SP:SAMPLEPREP_SUMMARY proteins, lysate was precipitated with methanol under vigorous shaking for 2 min SP:SAMPLEPREP_SUMMARY (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract SP:SAMPLEPREP_SUMMARY was divided into multiple fractions: two for analysis by two separate reverse SP:SAMPLEPREP_SUMMARY phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization SP:SAMPLEPREP_SUMMARY (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for SP:SAMPLEPREP_SUMMARY analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions SP:SAMPLEPREP_SUMMARY reserved for backup. Samples were dried under warm nitrogen to remove the SP:SAMPLEPREP_SUMMARY organic solvent. The sample extracts were stored sealed at -80oC if not analyzed SP:SAMPLEPREP_SUMMARY immediately. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY High pH 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 6.5 mM ammonium bicarbonate in water, pH 8 CH:SOLVENT_B 6.5 mM ammonium bicarbonate in 95% methanol/ 5% water CH:FLOW_GRADIENT Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99%B CH:FLOW_GRADIENT in 0.5 minutes. CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Proprietary analytical software for integration and peak picking (Metabolon). Normalized raw MS:MS_COMMENTS area counts for each sample are normalized by Bradford protein concentration. MS:MS_COMMENTS Each metabolite is then rescaled to set the median equal to 1. Lastly, missing MS:MS_COMMENTS values are imputed with the minimum. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized/scaled raw area counts MS_METABOLITE_DATA_START Samples MUSC-00277 MUSC-00278 MUSC-00279 MUSC-00280 MUSC-00281 MUSC-00282 MUSC-00283 MUSC-00284 MUSC-00285 MUSC-00286 MUSC-00287 MUSC-00288 MUSC-00289 MUSC-00290 MUSC-00291 MUSC-00292 MUSC-00293 MUSC-00294 MUSC-00295 MUSC-00296 MUSC-00297 MUSC-00298 MUSC-00299 MUSC-00300 MUSC-00301 MUSC-00302 MUSC-00303 MUSC-00304 MUSC-00305 MUSC-00306 MUSC-00307 MUSC-00308 MUSC-00309 MUSC-00310 MUSC-00311 MUSC-00312 Factors Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT (14 or 15)-methylpalmitate (a17:0 or i17:0) 1.2207 0.9792 0.9126 0.8106 2.8404 0.9385 0.6891 0.4173 1.3285 0.7696 0.8191 0.7735 1.3917 0.5434 1.049 1.5148 7.2022 0.8115 0.8007 1.0964 1.0273 1.0371 1.2176 1.0208 3.1972 0.9798 0.6105 1.0202 0.4877 0.9017 0.401 2.299 2.0096 0.8301 1.9101 1.2222 (16 or 17)-methylstearate (a19:0 or i19:0) 1.5239 1.3819 1.0977 0.9196 3.3739 1.1522 0.5519 0.3774 1.1116 0.6588 0.6999 0.5851 1.3567 0.6017 0.9938 1.419 5.2484 0.7454 0.8859 1.0062 1.0797 0.9545 1.0511 0.9885 2.8105 1.0177 0.72 0.9412 0.5772 0.9823 0.3848 1.8701 1.5364 0.6146 1.7364 1.1998 10-heptadecenoate (17:1n7) 1.1631 0.9301 0.9638 0.7521 2.8867 0.8974 0.7794 0.4488 1.2158 0.7511 0.8408 0.7934 1.5084 0.5118 1.1737 1.3819 8.3203 0.8655 0.9025 1.0362 1.0715 1.1644 1.172 1.088 2.5155 0.9879 0.4746 1.0121 0.5655 0.8137 0.4328 2.207 2.2841 0.8896 1.6069 1.0139 10-nonadecenoate (19:1n9) 1.2409 1.1416 1.0848 0.9041 3.2587 1.0132 0.6826 0.4175 1.0791 0.6781 0.8158 0.7322 1.2922 0.4815 0.9868 1.2372 6.4333 0.6855 0.8902 0.9811 1.0208 0.9777 1.1067 1.0229 2.8344 1.1016 0.5848 1.1121 0.6755 0.8984 0.3449 1.5809 1.4974 0.616 1.1834 0.7791 12-HHTrE 1.7432 0.9652 0.9454 1.1397 1.1354 1.6742 0.9788 0.6877 0.9224 0.7148 1.0513 1.0212 13-HODE + 9-HODE 1.1832 0.8069 0.5851 1.0013 0.9616 0.9747 1.1478 0.7949 1.1276 1.0576 0.9987 1.0068 16-hydroxypalmitate 1.2296 0.8543 0.971 0.9169 1.0318 1.1319 0.6195 1.0217 1.0477 0.9421 1.2739 0.785 1.0218 0.9217 0.7552 0.949 1.0418 1.0056 1.0876 0.9721 0.9944 1.1754 1.1093 0.8897 1-arachidonoyl-GPC* (20:4)* 2.4924 0.6673 0.6508 0.6773 0.6508 0.6508 0.6508 0.6508 1.3227 0.6508 1.476 0.6508 1-arachidonoyl-GPE (20:4n6)* 1.8946 0.8799 0.5166 0.7861 0.6252 0.9871 0.3911 1.0129 1.7394 1.0173 2.2366 1.177 1-arachidonylglycerol (20:4) 0.7487 0.9169 0.6076 0.5051 1.7034 0.8618 0.8093 0.288 0.9059 0.7384 1.3675 1.0508 1.4945 0.3652 1.0306 1.7052 5.8298 0.8055 1.646 1.3553 1.4611 1.4563 1.1843 0.9694 3.0356 0.9424 0.6989 1.0576 0.7268 0.8729 0.4384 1.5485 1.8213 0.6593 1.9794 1.4714 1-carboxyethylisoleucine 1 0.8705 0.8705 1.0566 0.9103 1.3011 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 0.8705 1-carboxyethylleucine 1.3049 0.5564 1.1021 0.8287 0.8979 1.4274 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 0.5564 1.0321 0.5809 0.9679 0.5809 1.1743 1.3291 0.8796 0.5809 0.5809 0.5809 0.5809 0.5809 1-carboxyethylphenylalanine 1.0522 0.6943 0.9899 0.8816 1.0101 1.3056 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 0.6943 1.0371 0.6843 0.6951 0.4861 1.1856 1.2552 1 0.4861 0.4861 0.4861 0.4861 0.4861 1-carboxyethylvaline 0.9307 0.7888 1.3429 1.0693 0.9062 1.3974 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.6698 0.6667 0.6618 0.6618 1.3696 1.3302 1.6086 0.6618 0.6618 0.6618 0.6618 0.6618 1-dihomo-linolenylglycerol (20:3) 0.8226 1.1871 0.7512 0.5708 1.9334 0.8232 0.9635 0.3877 0.8374 0.7446 1.5374 1.0308 1.4634 0.4143 1.0229 1.5204 4.8044 0.788 1.7877 1.1243 1.1355 1.2119 0.9196 0.9771 3.5306 0.9885 0.6372 1.0115 0.7739 0.8645 0.5994 1.5528 1.912 0.613 1.6797 1.4526 1-docosahexaenoylglycerol (22:6) 0.7623 1.0661 0.7805 0.5974 2.1585 0.8637 0.8934 0.3731 0.8396 0.652 1.0791 0.8384 1.368 0.4143 1.066 1.7078 6.7561 0.7897 1.3243 1.2035 1.3286 1.3172 1.1532 0.934 3.1474 0.9738 0.6412 1.09 0.6766 0.7938 0.3566 1.3247 1.4718 0.5078 1.3462 1.0262 1-eicosapentaenoylglycerol (20:5)* 0.5937 1.1689 0.7516 0.6241 2.5413 0.8982 0.264 0.264 0.9314 1.0124 0.79 0.7838 0.264 0.264 0.9876 1.2062 4.9655 0.264 1.3806 1.5662 1.9957 1.9547 1.3532 0.8196 3.636 0.9419 0.6445 1 0.5961 0.8499 0.5961 2.1406 1.9892 0.8984 2.2129 1.6345 1-heptadecenoylglycerol (17:1)* 0.8479 1.389 1.0028 0.8067 2.5193 0.8893 1.0089 0.5315 1.1003 0.8324 1.484 0.9525 1.3701 0.4751 0.9211 1.5185 4.7588 0.7659 1.4518 0.9972 1.0029 0.9959 1.0878 0.9447 3.2466 0.9858 0.7826 1.0142 0.7209 0.9638 0.7947 2.32 2.9413 0.9677 2.5207 1.9781 1-linolenoylglycerol (18:3) 1.0057 1.2253 1.0364 0.8352 3.3523 0.2494 0.8414 0.2494 1.0293 0.8022 0.7838 0.5971 1.75 0.2494 0.8712 1.7641 6.3655 0.2494 0.2494 0.9602 1.1309 0.2494 0.2494 0.9943 1-linoleoylglycerol (18:2) 0.9058 1.2549 0.9154 0.7499 2.4538 0.9064 0.9423 0.4817 1.0072 0.8669 1.2321 0.9375 1.416 0.482 1.0269 1.4224 5.0648 0.7266 1.3124 0.9928 1.0953 1.0864 1.0452 0.8489 2.3907 0.9992 0.6374 1.0008 0.6439 0.8173 0.369 2.0932 2.3854 0.8758 2.3514 1.6306 1-linoleoyl-GPI* (18:2)* 1.0062 0.4784 0.4784 0.4784 0.4784 0.5385 0.7694 0.4784 1.9671 0.7579 1 0.6837 1.2657 0.7697 1.1378 1.7607 6.2497 0.4784 0.4784 1.1159 0.711 0.4784 0.6466 1.0015 1.8183 0.3341 0.6383 0.8007 0.1824 1 0.1824 1.505 1.7732 1.0658 3.9669 0.946 1-margaroylglycerol (17:0) 0.79 1.244 1.3576 0.6323 2.702 0.707 0.9962 0.4445 0.9544 0.6276 1.7904 1.0038 1.6528 0.345 1.016 0.7759 2.8002 0.7054 1.4123 0.5542 0.6143 1.1113 1.1858 1.1054 1-meadoylglycerol (20:3n9)* 2.5013 1.0267 0.4323 0.9733 0.8551 0.7083 0.8588 1.1371 2.5473 0.8186 1.7697 1.323 1-myristoylglycerol (14:0) 0.8117 1.0782 0.9692 0.8089 2.3776 0.7562 0.8908 0.6351 1.1378 0.8405 1.1671 1.0089 1.327 0.442 1.0456 1.244 4.4799 0.8694 0.9911 0.912 1.0113 0.8724 1.0185 1.0668 2.5539 0.9623 0.5327 0.8768 0.5781 0.794 0.6049 2.3446 2.4428 1.0377 2.2476 1.6915 1-oleoylglycerol (18:1) 0.3536 0.4474 1.0031 0.3431 1.0126 0.3285 1.0738 0.4366 0.429 0.3533 2.1793 1.1323 2.0736 0.1915 1.3559 0.5002 2.0938 0.9969 2.0388 0.4048 0.4049 1.8281 1.6361 1.2169 0.977 1.582 0.2019 0.9791 1.0944 0.3874 1.4121 0.7982 4.665 1.3756 1.0209 0.5331 1-palmitoleoylglycerol (16:1)* 0.7447 1.0971 0.929 0.7173 2.4581 0.7716 0.9949 0.6127 1.0933 0.8699 1.2861 0.9441 1.1606 0.4097 0.9359 1.1242 4.7888 0.6978 1.1576 1.0051 1.0503 1.0471 1.0205 0.9948 0.7845 0.0428 0.1863 0.0428 0.0428 0.0428 0.6162 2.0799 2.4847 1 2.4758 1.7536 1-palmitoylglycerol (16:0) 0.7838 0.9295 1.0383 0.7085 2.0819 0.8099 0.9884 0.5548 0.9027 0.7655 1.8217 1.0177 1.6184 0.4249 1.1004 1.3723 3.6026 0.8261 1.3662 0.7568 0.7975 1.1212 1.1545 1.0116 2.1999 0.9671 0.4751 0.945 0.6863 0.6788 0.9499 1.736 2.7066 1.0329 1.8845 1.368 1-palmitoyl-GPG (16:0)* 1.3518 0.682 0.739 0.6887 1.5202 0.9394 1.0009 0.682 2.5027 1.0269 0.682 0.7458 0.8545 0.682 0.7962 0.682 3.8104 0.682 0.9424 1.4895 1.2388 1.1719 0.9991 0.682 1.9484 0.688 0.4874 0.7483 0.4693 0.8311 0.4242 2.2673 2.7105 1.1689 2.8328 2.0555 1-palmitoyl-GPI* (16:0) 0.7238 0.349 0.3997 0.2615 0.7896 0.4635 0.6098 0.4558 1.7373 0.8921 1.1312 0.8242 1.1611 0.6021 1.1079 1.2085 6.1237 1.1138 0.5599 1.5736 1.4389 2.1903 1.2512 1.1846 2.0568 1.0182 0.5692 0.7314 0.4569 1.0806 0.3282 1.6492 1.9623 0.8801 1.8991 0.9818 1-palmitoyl-GPS (16:0)* 1.7248 0.2752 0.2752 0.2752 0.2752 0.6974 0.2752 1.3026 1.7225 0.5545 1.7098 0.5805 1-pentadecanoylglycerol (15:0) 1.205 1.4768 1.2566 0.9833 3.4405 1.1063 0.9777 0.6287 1.4649 0.926 1.2354 0.999 1.3346 0.509 1.001 1.3944 5.2472 0.6901 1.0927 0.9383 0.9972 0.7948 0.9927 0.9744 2.7478 1.0364 0.7361 0.9636 0.5676 0.7386 0.356 1.9782 2.0707 0.7106 2.6048 1.722 1-stearoyl-GPG (18:0) 0.9643 0.37 0.37 0.5569 0.982 0.7494 0.457 0.4312 1.7658 0.6847 0.37 0.7139 1.3127 0.37 0.7588 1.1269 6.6081 1.018 0.37 1.5498 1.3768 1.9877 1.415 1.1096 2.9298 0.9447 0.699 1.0383 0.6188 1.1495 0.6188 1 1.6471 0.6663 1.5626 0.8635 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 3.4777 2.572 3.2379 2.8997 2.5017 3.8429 0.986 0.9415 0.8058 0.8846 0.871 0.6671 1.5604 1.224 0.9608 0.9128 0.7103 1.1004 1.0831 0.8459 0.7773 1.1055 1.014 0.9164 2,3-diphosphoglycerate 0.5926 0.5926 0.5926 0.5926 0.5926 0.5926 0.9374 1.4589 0.9632 1.118 1.7109 1.3358 1.4638 0.6073 0.9648 0.825 0.9088 1.1965 0.5944 0.8723 1.1519 1.0352 0.5926 1.0565 2,4-di-tert-butylphenol 1.3903 0.965 1.245 0.795 2.9099 1.192 0.8164 0.465 1.0373 0.9023 1.035 1.0447 1.9057 0.57 1.1836 1.1753 4.5821 0.7918 0.5648 0.8284 0.5843 1.711 0.8253 0.8157 3.0542 1.3333 0.5588 1.1532 0.6716 0.8468 0.2409 1.4893 1.7271 0.7976 1.3911 0.6732 2'-AMP 0.7926 0.4436 0.5311 0.4436 0.5109 0.6752 2.3028 1.9339 1.368 1 1.7135 1.1359 2-arachidonoylglycerol (20:4) 0.9091 1.219 0.9186 0.6796 2.6526 1.0213 0.8987 0.438 0.9623 0.8705 1.1313 0.9377 1.381 0.6155 0.9787 1.4458 6.4533 0.8567 1.3148 1.2689 1.4673 1.1609 1.0769 0.9241 3.4419 0.9607 0.6772 1.0393 0.6396 0.8857 0.3564 1.5779 1.5306 0.5322 1.5256 1.1282 2'-deoxyadenosine 3'-monophosphate 1.4281 0.5582 0.8951 0.5996 0.6151 1.1576 0.5582 0.5582 0.5582 0.5582 2.4772 1.1049 2'-deoxyguanosine 0.9353 0.8133 1.0647 1.2163 0.7839 1.3524 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 1.844 0.5894 1 0.5894 0.9668 1.5846 0.7187 0.5894 0.7589 0.5894 4.4293 2.3647 2'-deoxyinosine 2.821 2.6334 3.4949 2.9053 2.7443 4.0499 1.0128 1.7105 0.7681 1.3244 1.0135 0.7643 1.4493 1.3512 0.7858 0.7575 0.5647 0.9872 0.7015 0.4616 0.4697 0.647 0.7196 0.5212 1.6749 0.6602 1.0146 0.6625 0.9854 1.4066 1.0554 0.6982 0.9046 0.8469 3.4824 2.7237 2'-deoxyuridine 1.052 0.7758 1.6463 0.948 0.8544 1.6235 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 0.7758 1.2936 0.9536 0.9136 1.0464 1.1209 1.5967 0.77 0.6079 0.5873 0.586 1.1689 1.2633 2-docosahexaenoylglycerol (22:6)* 1.0052 1.1738 0.8392 0.6714 2.7006 0.9948 0.7199 0.3731 1.0521 0.7845 1.0108 0.6667 1.3689 0.6253 1.0449 1.762 7.4652 0.712 1.2021 1.1769 1.5538 0.9626 0.9463 0.9151 3.7426 1.1209 0.7384 1.2362 0.7005 0.9127 0.3356 1.5238 1.4409 0.4492 1.0873 0.8524 2-eicosapentaenoylglycerol (20:5)* 4.1051 0.9627 0.7964 1 0.6884 0.9967 0.4892 2.3106 1.9082 0.4892 1.8363 1.4609 2-heptadecenoylglycerol (17:1)* 3.2293 0.9705 0.6361 1.0295 0.5547 0.7673 0.5464 2.1902 2.1424 0.7815 1.8685 1.5889 2-hydroxyarachidate* 1.4225 0.8084 0.7526 0.508 2.4917 0.7921 0.4991 0.2538 0.5324 0.8072 0.6757 0.4233 1.332 0.9824 1.7865 2.0751 6.7282 1.2316 1.0176 0.8342 1.0269 1.3318 1.1474 1.3202 2-hydroxybehenate 1.2341 1.0172 1.0253 0.9128 2.043 0.9687 0.5381 0.3137 0.6385 0.7143 0.7194 0.8389 2.0032 0.6488 1.4195 1.5981 6.6709 1.1673 0.6988 1.0128 1.0148 0.9741 0.9872 1.0626 2-hydroxyoleate 1.8068 1.1687 1.2163 0.7723 2.5985 1.5176 0.9599 0.472 0.9854 0.7743 0.7502 0.6388 1.3047 0.472 1 0.544 4.6493 0.8121 1.4336 0.9769 0.9901 1.0573 1.1171 1.1866 2-hydroxypalmitate 1.4753 0.993 1.0515 0.7704 1.6018 0.9168 1.0377 0.65 0.8239 0.8608 1.007 0.8116 1.9509 0.6101 1.3307 1.4166 4.6554 0.9866 1.2174 0.7927 0.9596 0.9591 1.0731 1.0139 2.3595 1.0063 0.7575 0.9937 0.6479 0.9155 0.5806 1.8295 1.7993 0.835 1.9072 1.3113 2-hydroxystearate 1.5039 0.8488 1.1924 0.5438 1.7895 1.4035 1.0347 0.5084 0.968 0.7058 0.7469 0.6246 1.032 0.499 0.9102 1.2173 5.331 0.6432 1.383 0.9224 0.844 1.4008 1.1825 1.5925 2.1036 1.3461 0.9807 1.1623 0.5252 1.0057 0.4735 1.4047 0.9943 0.5009 1.0968 0.8107 2-linoleoylglycerol (18:2) 0.9546 1.29 1.0278 0.8243 2.9549 1.0716 0.8978 0.4398 1.1361 0.9594 1.1348 0.8302 1.3246 0.5403 0.9808 1.5376 5.9645 0.7006 1.0685 1.0192 1.091 0.8493 0.9262 0.8873 3.1419 0.9712 0.6135 1.0288 0.6225 0.8526 0.5322 2.1405 2.1102 0.7361 1.9202 1.4867 2-methylcitrate/homocitrate 1.814 1.4181 1.5532 1.9258 1.8243 2.0133 0.5378 0.534 0.6028 0.5745 0.6442 0.5765 1.4978 1.2136 0.8354 1.0174 0.8895 1.0493 0.9482 1.0397 0.9214 0.9501 0.9826 1.2256 1.0296 0.5479 0.7272 0.4703 0.647 0.767 1.2714 0.9704 1.0348 1.0528 1.2737 1.3686 2-myristoylglycerol (14:0) 1.101 1.2702 1.0876 1.0158 3.2 1.0173 0.8877 0.5229 1.2123 0.9966 1.074 0.9239 1.136 0.5426 0.9225 1.1781 4.9199 0.6923 0.8199 0.875 1.0034 0.6847 0.8586 0.9134 3.4236 0.9902 0.6193 1.0098 0.5893 0.851 0.5093 2.7868 2.2151 0.8019 2.0001 1.5958 2-oleoylglycerol (18:1) 0.9524 1.3719 1.132 0.8367 2.9349 0.9156 0.9739 0.4577 1.006 0.9142 1.6611 0.9276 1.7534 0.4801 1.0935 1.5578 5.1651 0.7159 1.6556 0.9042 0.9503 1.1486 1.1958 0.994 2.8205 1.0123 0.4844 0.9877 0.7117 0.7341 0.8532 1.8422 2.7141 0.8126 1.8549 1.3825 2'-O-methyluridine 1.4862 1 1.2633 1.3468 1.2179 1.5852 0.5036 0.5036 0.5036 0.5036 0.5036 0.5036 0.5036 0.5036 0.5769 0.5036 0.5036 0.5036 0.6805 0.5036 0.5036 0.5971 0.7586 0.5036 2-palmitoleoylglycerol (16:1)* 1.0018 1.2738 1.0606 0.9082 3.2855 1.0137 0.96 0.4813 1.247 1.0682 1.1307 0.9474 1.2129 0.4541 0.8305 1.2879 4.9332 0.5207 0.9964 0.9982 1.1418 0.8045 0.9682 0.8733 2.3452 1.2848 0.4462 0.6467 0.2875 0.3068 0.4065 2.4119 2.0045 0.7152 1.882 1.5504 2-palmitoleoyl-GPC* (16:1)* 1.6604 0.2122 0.6779 0.2122 1.3029 0.2122 0.2122 0.2122 1.5431 0.6443 0.2122 0.609 1.9019 0.2122 1.5262 1.2863 6.307 0.6292 0.5886 1 0.5591 1.8667 0.2122 0.8335 2-palmitoylglycerol (16:0) 1.1305 1.3146 1.1588 1.0611 3.2539 0.9162 0.8288 0.5261 1.0875 1.0511 1.5162 0.8443 1.4155 0.466 0.9489 1.3881 4.3878 0.6048 1.1529 0.7246 0.7789 0.706 0.9348 0.9292 3.2599 0.9624 0.6718 1.0376 0.653 0.8387 0.7708 2.5594 2.5806 0.8211 1.9754 1.727 2-palmitoyl-GPC* (16:0)* 1.3253 0.6136 0.6484 0.5589 2.0152 0.7491 0.7215 0.4701 1.018 0.8828 0.8595 0.8427 1.541 0.6778 1.1151 1.2768 5.962 1.0377 0.5511 1.5577 1.3391 1.5223 1.1617 0.982 2.7847 1.1046 0.6602 1.0266 0.5979 0.9734 0.2844 1.3373 1.8806 0.7243 2.2902 0.8826 2-stearoyl-GPE (18:0)* 1.5984 0.5125 0.9543 0.95 3.8751 0.8794 0.6434 0.6119 2.8051 0.9258 0.8583 0.8234 1.2733 0.5544 1.0457 0.9134 5.8845 1.126 0.4086 2.0634 1.3608 1.8036 1.4463 1.559 3.2307 1.3518 0.6417 1.017 0.6302 1.5114 0.1474 0.983 1.3757 0.5883 1.8582 0.6251 3-(4-hydroxyphenyl)lactate (HPLA) 1.7915 1.467 1.2691 1.5343 1.8042 2.2448 0.4332 0.6618 0.5316 0.2884 0.7309 0.3107 2.9955 2.6632 2.0103 2.0101 1.8057 2.2237 0.4059 0.3699 0.3537 0.3563 0.47 0.373 1.3367 1.1394 1.0919 1.2429 1.1748 1.2534 0.9081 0.8014 0.7979 0.6816 0.8563 0.8799 3'-AMP 0.8682 0.7622 0.944 0.9191 0.8621 1.0467 1.1336 1.2063 1.0363 1.0095 0.9905 1.0534 3'-dephospho-acetyl-CoA 3.0777 1.3217 1.0088 0.6555 0.7866 1.233 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.2443 0.9912 0.5423 0.2443 1.046 1.1505 0.9157 3'-dephosphocoenzyme A 1.3017 1.1013 1.6468 1.3385 1.1008 1.4824 0.7984 1.3139 0.7424 0.9513 1.4836 1.0256 0.9525 0.8223 0.6537 0.6169 0.4907 0.81 0.8439 1.1876 0.9744 1.2173 0.9213 1.2214 1.061 0.7132 0.9692 0.8905 1.196 1.0308 0.7592 0.7132 0.7191 0.7132 1.0914 1.0312 3-hydroxy-2-ethylpropionate 2.1638 1.5406 1.9156 2.4131 1.8254 3.2385 0.5691 0.9651 0.6539 0.4514 0.8484 0.4514 0.4514 1.2128 0.4514 0.4514 0.5202 0.8396 0.4514 1.1966 0.4514 0.7361 0.452 1.0349 3-hydroxyhexanoate 2.2905 2.0148 1.4671 1.9564 1.2786 1.6845 0.7547 1.1541 0.7903 1.0186 0.6527 0.7066 1.6525 1.3662 1.137 0.9814 0.6335 0.9193 0.4272 0.3702 0.3702 0.6968 0.6993 0.3702 3-hydroxylaurate 0.7198 0.6575 0.756 0.6575 0.6575 0.7403 0.8952 0.6575 1.2801 0.6575 1.6236 1.0708 1 1.5575 0.6575 1.1201 1.5898 0.6575 0.6575 0.6575 0.6575 0.6575 0.6575 0.8486 0.7504 0.7504 0.9374 0.8433 0.7867 0.9235 1.4709 1.3953 1.6552 1 1.5444 1.2098 3-hydroxyoctanoate 0.636 0.636 0.636 0.636 0.636 0.636 0.636 0.636 1.364 0.636 0.636 0.636 3-hydroxystearate 1.2326 0.4264 0.4264 0.6458 0.4264 0.9927 0.9684 0.5053 1.6304 0.8786 0.818 1.1726 2.0926 1.0073 2.073 1.1485 3.8071 0.4264 0.5983 1.0268 0.7015 0.6435 1.1264 0.4264 3-methyl-2-oxovalerate 1.1118 0.7708 0.6776 0.677 0.8354 1.1693 1.1206 0.9958 1.1191 1.7721 1.2037 0.9066 6.1931 1.7527 1.0031 0.8343 0.7574 0.677 1.059 0.8048 0.677 0.677 0.677 0.9969 1.4452 1.2458 1.2064 1.3413 1.2001 1.147 0.7942 0.4943 0.853 0.6735 0.4583 0.4645 4-chlorobenzoic acid 0.9321 0.7315 0.8822 0.7643 0.7337 0.9557 1.2585 1.1086 1.0443 1.1295 1.3059 1.2756 4-hydroxyphenylacetate 1.4051 1.0203 1.4773 1.5864 1.3854 2.1474 1.6606 1.6103 0.6234 0.6202 0.5341 0.5341 1 0.9256 0.5341 0.7269 0.5341 0.5341 0.5341 0.5341 0.6971 0.7201 0.5341 0.7365 4-hydroxyphenylpyruvate 1.056 0.8512 0.8318 1.3396 0.8872 0.927 1.1721 1.0103 1.405 0.9023 0.9897 1.3904 4-methyl-2-oxopentanoate 0.8635 0.7558 0.5721 0.4967 0.5496 0.9829 1.2226 1.774 0.9551 1.2465 1.0112 3.1971 1.3592 3.7747 1.2102 0.8924 0.8297 0.4967 0.8899 0.4967 0.4967 1 3.1587 2.6274 1.4683 1.3542 1.295 1.5237 1.3566 1.3299 0.705 0.5435 0.6651 0.4023 0.4839 0.5331 4-methylcatechol sulfate 0.9455 0.6681 0.9499 1.0229 0.9771 0.8883 0.9087 1.2868 1.0377 1.0415 1.2095 1.4003 5-dodecenoate (12:1n7) 1.1391 0.3582 0.5426 0.4454 0.3582 0.9784 1.5058 1.0468 0.8009 1.3541 2.0892 1 5-methyltetrahydrofolate (5MeTHF) 1.3238 1.0696 1.0894 0.7405 1.0677 1.542 0.9629 1.0371 0.8543 0.7253 0.8898 0.891 5-methyluridine (ribothymidine) 1.4741 1.0966 0.8152 0.3406 1 1.6132 0.522 0.3406 0.3406 0.3406 0.3406 0.3406 5-oxoproline 4.2107 1.9391 3.4493 3.8208 3.0776 4.1581 0.8242 0.6692 0.6866 0.5903 0.8377 0.605 1.8825 1.5694 1.3658 1.231 1.0073 1.4521 0.8909 0.9142 0.7456 0.9927 0.9546 0.9402 0.9057 0.8685 0.7912 0.8463 0.9251 0.8978 1.4666 1.1915 1.2505 1.1388 1.0749 1.1483 acetyl-CoA 4.9097 2.3161 2.3737 1.7658 1.7113 2.9078 0.4784 0.4701 0.4145 0.5549 0.2533 0.2889 0.9208 1.1253 0.6663 0.6556 0.5616 0.9611 1.8971 1.0389 0.7845 1.5058 1.6338 1.2413 1.0675 0.7313 0.9648 1.0401 0.9742 1.0258 0.7313 0.7313 0.7313 0.7313 0.7313 0.7313 aconitate [cis or trans] 1.2742 1.0875 0.8515 0.6922 0.7623 1.2807 0.5756 0.4209 0.5098 0.6172 0.5037 0.414 1.5462 1.5599 1.133 1.1791 1.1491 1.4775 1.1881 1.0014 0.8598 1.0581 0.9986 0.9139 0.6918 0.508 0.6043 0.7333 0.6705 0.7744 1.4774 1.313 1.6675 1.5809 1.2256 1.3767 adenosine 3',5'-cyclic monophosphate (cAMP) 1.5165 0.9623 1.3525 1.0664 1.1806 1.3328 0.8993 0.861 0.9566 0.9504 1.1192 0.9014 1.3992 1.0376 0.8017 0.9624 0.729 1.1448 0.8115 0.8554 1.0749 1.1183 1.1361 0.9422 1.1669 1 1.4722 1.0598 1.2992 1.3517 0.6211 0.6211 0.9845 0.681 0.9299 0.7604 adenylosuccinate 3.1706 2.2073 2.4801 2.7564 3.3983 4.4633 1.1506 0.6586 0.865 1.1685 0.9746 0.4667 1.3325 1.7559 1.1425 0.8872 0.5442 0.4667 0.9757 0.8955 0.5819 1 0.806 0.9497 1.0309 1.2325 0.9691 1.5459 1.2014 0.8872 1.4859 0.8008 1.2714 0.8637 0.3377 0.4998 adrenate (22:4n6) 1.1894 0.7489 0.6147 0.5076 1.6204 0.7686 0.4274 0.3529 0.9964 0.5006 0.6789 0.5367 1.299 0.3407 1.2587 1.4854 9.7813 0.881 1.0102 1.0036 1.0549 1.3805 1.2171 1.1749 2.6988 1.3715 0.473 1.0784 0.7959 0.9216 0.2817 2.2905 2.1828 0.8529 1.6305 0.8983 arachidate (20:0) 0.9803 0.9945 0.9731 0.7587 2.4379 0.9312 0.8604 0.4873 1.1904 0.9698 1.0832 0.9141 1.7964 0.6626 1.2112 1.6682 6.5631 0.9257 1.1362 1.0055 1.0221 0.9789 1.0893 1.0725 2.2411 0.9697 0.5778 1.0303 0.6323 0.81 0.5385 1.9667 2.1977 0.8574 1.8887 1.322 azelate (C9-DC) 0.8115 0.6187 0.8416 0.7375 0.5476 1.088 1.176 1.1629 1.1586 0.912 1.8179 1.8285 behenate (22:0)* 2.3044 1.4908 0.5483 1.0143 0.983 0.7732 0.8706 1.6705 3.1454 0.9158 1.3191 0.9857 benzoate 0.963 0.7564 0.6456 0.6304 0.5378 0.6792 0.8123 1.2036 1.2838 1.2524 1.106 1.7125 1.105 1.1242 1.7069 1.1144 1.037 1.3152 0.5523 0.8474 0.9237 0.8996 1.1238 0.8923 beta-citrylglutamate 4.111 2.9133 3.8838 3.6732 3.4962 4.3815 1.0032 0.965 0.8115 1.0964 1.0136 0.7424 1.4251 1.3649 0.9968 1.0504 0.7303 0.9678 0.9761 0.7769 0.7737 0.8705 0.9793 0.8095 beta-hydroxyisovalerate 2.8067 1.4734 1.9502 1.5428 1.3819 2.305 1.2862 1.8569 0.9832 0.8193 1.1165 0.734 1.3729 1.1546 1.0168 0.9486 0.6768 0.8822 0.4376 0.4972 0.4423 0.501 0.4894 0.7007 1.2252 0.7737 1.0948 0.5341 0.6163 0.8269 1.0182 0.9818 1.0424 1.2002 1.1637 0.7645 biopterin 1.2066 0.9403 1.2864 0.9435 1.0553 1.2388 0.6466 0.7678 0.5451 0.6806 0.8946 0.6 2.5575 1.6858 1.84 1.7766 1.3824 2.4223 0.8852 0.8285 0.9796 1.0439 0.9974 1.0026 caproate (6:0) 1.3219 0.4885 0.4156 0.5324 0.7062 0.8027 0.8546 0.4156 1.0032 3.749 1.6128 0.4156 0.4156 1.8446 0.4156 1.1048 1.5443 2.3585 0.6061 2.9937 0.907 0.9968 0.4156 0.4156 1.2375 0.8266 0.7931 0.6604 0.5681 1.3215 1.0314 1.0913 1.1885 1.1425 0.7024 0.9686 caprylate (8:0) 0.9871 0.8366 0.5699 0.874 0.6055 1.2948 1.4248 0.971 1.0129 1.5852 0.9697 0.7871 2.2904 1.5839 0.9609 1.955 1.4127 1.857 1.5009 1.5192 1.5341 0.6927 0.5101 0.8414 catechol sulfate 1.1132 0.7474 0.7702 1.2222 1 0.7474 0.7474 0.7474 0.7474 1.5516 0.7474 0.9471 citrate 1.2432 0.9835 0.6723 0.438 0.6236 1.1782 0.5559 0.3779 0.4843 0.606 0.5029 0.3972 1.5537 1.7554 1.1538 1.2087 1.2554 1.7067 1.2339 1.0165 0.8035 1.1844 1.0805 0.924 0.6664 0.4764 0.5971 0.7295 0.6071 0.8028 1.2597 1.1972 1.4053 1.3388 1.2282 1.4006 CoA 1.8943 1.3509 2.4467 1.9794 1.7579 2.3551 0.8225 0.8409 0.6482 0.8301 0.9235 0.714 1.2701 1.1349 0.8435 0.7692 0.6575 0.7924 1.0572 0.9931 1.0069 1.045 1.0515 0.9744 1.5332 1.2566 1.3257 1.2764 1.5741 1.5225 0.724 0.4773 0.5514 0.5302 0.7434 0.4966 cysteine sulfinic acid 2.0492 1.4373 1.1961 1.6671 1.4163 1.6487 0.8221 0.7449 0.9303 1.0762 0.6773 0.4972 1.4354 1.4305 0.9661 1.4096 1.0339 1.0464 0.841 0.827 0.8527 0.7387 0.7818 0.7028 dexamethasone 2.3889 1.1479 0.9825 1.0175 0.8103 0.8534 1.6257 1.0389 1.0436 0.7777 0.8976 0.9088 dihomolinoleate (20:2n6) 1.2082 0.9983 0.9269 0.7588 2.8871 0.9308 0.6088 0.3421 0.9732 0.5862 0.7289 0.6608 1.2284 0.5455 1.1552 1.6419 11.0819 0.832 1.0017 1.5869 1.7625 1.8808 1.4983 1.2088 2.691 1.0241 0.5167 1.0205 0.623 0.8489 0.3987 1.8937 1.7815 0.7237 1.4346 0.9795 dihomolinolenate (20:3n3 or 3n6) 1.0995 0.7471 0.7706 0.5514 2.4588 0.8081 0.6044 0.3087 0.8298 0.6076 0.7172 0.6708 1.8578 0.5092 1.9316 1.7402 20.1776 1.2502 0.9005 1.4529 1.5242 2.4542 1.6924 1.3156 3.5543 0.7759 0.5447 1.0726 0.3566 0.9274 0.2726 3.2124 1.8205 0.6882 2.3286 1.1755 docosadienoate (22:2n6) 1.8161 1.7853 1.419 1.2577 4.0611 1.4231 0.7051 0.4101 1.0068 0.7319 0.8497 0.7145 0.9342 0.3556 0.6503 0.9675 3.9041 0.4842 1.1579 0.9932 1.11 0.9704 1.0934 1.0207 2.74 0.9854 0.5684 1.0146 0.6336 0.9051 0.5312 2.5523 2.1445 0.8166 1.854 1.3098 docosahexaenoate (DHA; 22:6n3) 1.7783 1.4275 1.606 1.2154 5.0359 1.6483 0.9105 0.4502 1.1151 0.8572 0.9101 0.9973 1.1984 0.375 1 1.0921 8.4824 0.5804 0.827 0.7895 0.7998 0.811 1 1.0237 3.1855 1.1636 0.4738 1.2706 0.6518 0.8007 0.3172 2.0709 2.2648 0.6965 1.4076 0.8364 docosapentaenoate (DPA; 22:5n3) 1.5584 1.2054 1.3412 0.9532 4.0957 1.3504 0.7299 0.3718 1.0363 0.6819 0.781 0.7742 1.631 0.5513 1.3882 1.6817 11.1721 0.9172 0.8332 0.9445 0.9718 1.0062 1.0758 0.9938 2.9465 1.1462 0.4976 1.2016 0.6626 0.8538 0.2927 1.7234 1.9423 0.6491 1.3008 0.7614 docosatrienoate (22:3n6)* 1.4126 1.203 1.0828 0.7324 3.306 1.0661 0.5046 0.3033 0.9304 0.6036 0.6798 0.6119 1.1586 0.4646 0.9365 1.5409 10.1343 0.6597 0.9983 1.0017 1.2171 1.0684 1.0708 0.9379 3.0272 0.9959 0.5079 1.0041 0.6085 0.7913 0.4331 2.3189 2.4183 0.7981 1.9084 1.2011 dodecadienoate (12:2)* 0.8813 0.8813 0.8813 0.8813 0.8813 0.8813 0.8813 1.1187 0.8813 0.8813 0.8813 0.8813 eicosapentaenoate (EPA; 20:5n3) 0.7917 0.6031 0.6357 0.4735 1.8323 0.6506 0.7898 0.4274 0.8885 0.7905 0.8544 0.7096 1.8078 0.9386 2.0199 2.5071 22.4571 1.4947 1.0614 3.0468 3.1316 4.188 2.1105 1.6046 2.7803 1.0126 0.4383 1.0401 0.5329 0.8009 0.4624 2.4171 2.8614 0.8726 1.5333 0.9874 eicosenoate (20:1n9 or 1n11) 1.2307 1.1054 1.0784 0.8845 2.9877 0.9531 0.7142 0.4447 1.1057 0.7745 0.8495 0.7481 1.2085 0.4578 0.9089 1.1923 5.5103 0.6465 0.9555 0.9877 1.0586 1.0123 1.1347 1.0672 2.6155 1.0225 0.5464 0.9775 0.5926 0.8271 0.4149 1.8652 1.8749 0.6833 1.6 1.0908 erucate (22:1n9) 1.2288 1.3293 1.1051 0.9352 2.8956 1.0822 0.7952 0.4542 1.0789 0.7891 1.0095 0.8106 1.301 0.4393 0.8581 1.2325 4.6682 0.5973 1.242 0.9301 0.9905 0.9152 1.083 0.9819 2.5314 0.9797 0.5474 1.0203 0.6355 0.8095 0.479 1.8791 1.9654 0.6624 1.4682 1.062 FAD 1.229 0.8446 1.0989 0.9255 0.9189 1.1505 0.8851 1.0298 0.908 1.029 1.2932 1.0249 1.3809 1.3401 1.0491 1.0902 0.9584 1.2211 0.8481 0.9201 0.9751 0.9552 0.8289 0.8791 0.9589 0.7963 0.8502 0.8785 0.7864 1.0281 1.0874 0.9719 1.0468 1.0772 1.2027 1.2147 gamma-glutamyltryptophan 1.2591 0.6668 0.9934 1.113 0.9955 1.0045 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 0.6668 glycerol 0.838 0.405 0.2628 0.1773 0.2991 0.569 1.1968 1.7623 0.9453 1.1155 1.2259 1.6311 1.3535 0.9359 0.9707 1.0922 1.0542 1.3729 0.9543 1.3764 0.9369 1.0293 0.9297 2.1373 0.9132 0.5622 0.3986 0.672 0.3993 0.5439 1.3771 2.0095 1.6417 1.8448 1.0868 1.3107 glycochenodeoxycholate 1.2522 0.8093 0.7537 1.0398 0.7758 0.9602 0.7521 1.2314 0.5037 1.2691 1.3124 1.1333 guanosine 2.8707 2.5921 2.9244 2.5657 2.325 2.9992 0.8685 1.3551 0.755 1.0571 0.9429 0.7115 1.7653 1.4715 0.905 1.1162 0.8539 1.2926 0.8718 0.7214 0.635 0.693 0.6409 0.6148 1.312 0.6842 0.8539 0.4527 0.7993 1.0519 1.0778 0.978 1.022 0.8353 3.4155 2.5467 heneicosapentaenoate (21:5n3) 1 0.8536 0.6148 0.6445 3.1972 0.5929 0.5929 0.5929 0.5929 0.5929 0.5929 0.5929 0.5929 0.5929 1.0397 1.3788 12.068 0.5929 0.5929 1.0896 1.0758 0.9321 0.7489 0.5929 3.0801 0.6407 0.4534 0.8184 0.4534 0.7305 0.4534 1.8067 1.1816 0.4534 1.1818 0.4534 HEPES 1.0584 0.7675 0.9391 0.8924 0.9665 1.0798 1.0442 0.9356 1.0335 0.8563 1.1344 1.1978 heptanoate (7:0) 0.7566 0.3336 0.5873 0.3336 0.8148 0.9499 1.2641 1.4167 1.1221 1.0241 1.1069 0.3336 0.3336 1.7628 1.3861 1.7728 1.7795 0.6301 0.7197 0.3336 0.9759 0.3336 0.3336 0.7743 1.4037 0.5423 0.9245 0.7 0.9414 1.1363 1.1273 1.4544 1 0.7046 0.5423 1.4724 hexadecadienoate (16:2n6) 1.2139 0.9764 1.0137 0.8891 2.7855 0.9769 0.8507 0.7466 1.3224 0.869 1.0424 0.9863 1.078 0.5203 0.6763 0.8837 3.5366 0.652 0.9681 1.0968 1.0672 1.0719 1.2027 1.1495 hexadecanedioate (C16) 1.4031 0.7228 1.2795 0.8203 0.9201 1.0184 0.6335 0.6335 1.3824 0.6335 1.35 0.6335 0.6335 0.6335 0.6335 0.6335 0.6335 0.6335 0.6335 0.9816 1.2579 0.7627 0.6668 1.1947 hippurate 1.0011 0.8704 1.0775 0.7265 0.9338 1.3023 0.9816 1.3681 1.4035 0.7447 1.4924 0.9256 0.9474 0.8667 0.9596 0.9989 0.8943 1.2634 0.989 1.6245 1.4594 1.6288 1.4129 1.4319 0.9109 0.6481 0.7849 1.0028 0.8814 0.892 0.9972 1.1147 1.047 1.0605 1.1831 1.2307 histidine 1.9499 1.3218 1.2632 1.3065 1.406 1.4711 0.7226 1.0337 0.3681 0.7449 0.88 0.5507 1.7318 1.4366 0.9954 1.133 1.0046 1.2449 0.7825 0.7292 0.7031 0.7379 0.749 0.7485 1.3464 1.0219 1.1966 0.9302 1.0672 1.2081 0.97 0.9781 0.9459 0.6299 0.9027 1.0315 hypoxanthine 1.603 1.2306 1.4955 1.2993 1.2087 1.5904 0.8063 1.084 0.6452 0.7885 0.8071 0.6221 1.3478 1.2149 0.9484 0.9788 0.8024 1.1639 1.0037 0.8219 0.8067 0.9583 1.0192 0.9963 1.2831 0.8844 1.0014 0.7996 0.9986 1.2342 1.0731 0.9058 0.9092 0.7931 1.2701 1.2724 indolelactate 2.5492 2.2591 2.0568 2.2016 2.638 3.0306 1 1.3246 1.0271 0.835 1.5013 0.7278 0.32 0.32 0.32 0.3433 0.32 0.32 0.3581 0.4985 0.4188 0.5496 0.4828 0.32 1.4397 1.1966 1.0292 1.2925 1.0507 1.0579 0.9108 0.8006 0.9708 0.8208 0.6513 0.7246 inosine 1.9954 2.1773 2.4264 2.0191 1.9686 2.4438 0.8079 1.3487 0.6687 1.061 0.8955 0.6924 1.7189 1.4985 0.9663 1.0337 0.7355 1.2304 0.7884 0.6552 0.5745 0.6616 0.6463 0.6329 1.0127 0.6135 0.8669 0.4931 0.8061 0.9696 1.1975 0.9873 1.1891 1.0668 3.3617 2.7698 Isobar: hexose diphosphates 0.695 0.695 0.695 0.695 0.695 0.695 1.2295 0.8699 1.104 0.9404 0.9459 1.1474 2.1532 1.3817 1.33 1.5991 0.9887 1.3363 0.8782 0.8695 1.0111 0.695 0.7659 0.9889 0.9911 1.0225 1.4573 1.5178 1.6157 1.6741 0.9452 0.6338 0.9235 0.8249 0.7951 1.0089 isoleucylglycine 0.5632 0.6108 0.5299 0.3158 0.3386 0.4674 1.1744 1.9944 1.0714 1.3832 2.6711 1.6505 1.1766 0.7441 0.7663 0.701 0.5212 1.0603 0.9438 1.2766 1.0562 1.1293 0.8763 1.0787 1.2542 0.7349 1.2878 0.6958 1 1.5934 0.3043 0.3043 0.8212 0.8058 3.4412 2.4857 linoleate (18:2n6) 1.2484 0.8703 0.9439 0.7186 2.6995 0.9403 0.7515 0.4187 1.1669 0.738 0.8107 0.7494 1.5852 0.5708 1.3255 1.6272 10.7925 0.926 0.8728 1.14 1.1822 1.3252 1.2049 1.0561 2.6023 0.9925 0.4518 1.0075 0.5777 0.8268 0.4717 2.5339 2.4636 0.9235 1.6067 1.0376 linolenate (18:3n3 or 3n6) 1.1382 0.8041 0.8704 0.6501 2.4494 0.7931 0.6732 0.4201 1.0567 0.6942 0.7878 0.722 1.5395 0.6334 1.2983 1.6931 9.8785 1.1328 0.7466 1.0101 1.1365 1.1923 1.0775 0.9899 2.2116 0.8104 0.3928 0.8123 0.4695 0.752 0.7337 3.3626 3.3401 1.1877 1.9854 1.3496 linoleoyl ethanolamide 5.9418 1.4551 0.6167 1.7649 0.6824 1 0.6167 0.6167 0.8846 0.6167 0.6167 0.6167 malate 0.7666 0.7005 0.7785 0.6412 0.7868 1.1713 1.3602 1.1322 1.0815 0.9893 1.2437 0.8707 1.5223 1.2659 1.121 0.9989 0.8638 1.1018 0.9797 0.9336 0.9074 1.1069 1.0011 1.0471 1.0224 0.748 0.7782 0.8368 0.7623 0.8034 1.1789 1.028 1.0493 0.9776 1.0476 1.1154 margarate (17:0) 1.0538 0.8109 0.8851 0.6088 2.1846 0.8046 0.8068 0.5541 1.2826 0.7096 0.9674 0.9274 1.9876 0.7031 1.4558 1.6408 7.5267 1.1171 0.9366 1.0064 0.9936 1.1396 1.1618 1.1437 2.1608 1.0171 0.5186 0.9829 0.6115 0.7935 0.5038 1.5391 1.9037 0.9014 1.6359 1.1337 mead acid (20:3n9) 3.1213 1.1576 0.406 1.0123 0.5485 0.9877 0.3277 2.348 2.6387 0.778 1.4302 0.8259 methyl glucopyranoside (alpha + beta) 0.789 0.6125 0.6004 0.5491 0.6392 0.9821 1.3472 1.0179 1.7327 1.5917 2.1351 1.7455 myristate (14:0) 0.8344 0.6419 0.6873 0.5772 1.784 0.7164 1.0826 0.7856 1.4796 1.1266 1.1997 1.1115 1.6397 0.7415 1.2533 1.3529 5.412 1.0489 0.8336 0.9484 0.9172 0.9249 1.0398 0.9602 2.398 0.8468 0.478 0.8496 0.5596 0.8013 0.6806 2.4388 2.557 1.1504 2.0683 1.3938 myristoleate (14:1n5) 0.6485 0.4879 0.4214 0.4335 0.8521 0.6452 0.8628 0.9681 1.0664 0.889 1.215 0.8487 1.7998 1.0611 1.2115 1.6265 3.3437 1.7735 0.8844 0.883 1.2276 1.2641 1.1601 1.0319 1.0909 0.5047 0.2506 0.5539 0.3746 0.5481 1.1997 1.8169 2.1184 1.226 0.9091 1.401 N6-acetyllysine 1.7116 1.3087 1.3675 1.1205 1.4168 1.7081 0.86 0.8901 0.9866 1.0173 1.216 1.0134 1.2698 0.8591 0.6686 0.7495 0.607 1.1524 0.9145 0.9811 1.0431 0.9077 0.9565 0.6795 1.3172 0.8928 1.0189 0.6787 0.9811 1.4598 0.8464 0.6821 1.1187 0.4573 1.2971 1.4876 N6-carbamoylthreonyladenosine 1.4259 0.9588 0.9612 1 0.9606 1.4296 1.0518 0.9588 0.9588 0.9588 0.9588 0.9588 N6-succinyladenosine 1.2477 0.8174 1 1.4527 1.3986 2.0993 0.3794 0.3794 0.3794 0.4627 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.3794 0.4239 0.3794 N-acetylalanine 1.61 1.1426 1.1855 0.9764 1.012 1.2949 1.1748 1.7459 1.203 1.2811 1.3188 1.0545 0.8984 0.9605 0.7232 0.7807 0.709 0.8217 0.8544 0.9765 0.9653 0.9558 0.988 1.1159 1.3323 0.9663 1.069 0.9113 1.123 1.446 0.8827 0.757 0.7573 0.6397 1.0337 1.0615 N-acetyl-aspartyl-glutamate (NAAG) 2.0826 1.5886 1.8906 1.967 1.8129 2.1824 0.9001 0.7519 0.8177 1.0044 0.8282 0.6019 1.6019 1.5699 0.994 1.1785 0.843 1.0879 1.0436 0.7864 0.7231 0.8675 0.9956 0.7946 N-acetylleucine 1.2867 0.6275 0.8436 0.6275 0.6275 1.1564 0.6275 0.6275 0.6275 0.7707 1.209 0.6275 0.6275 0.6275 0.6275 0.6275 0.6275 0.6275 0.6275 1.4242 0.6275 0.6275 0.7586 0.6275 N-acetylmethionine 1.1503 0.9748 1.0971 0.8572 0.8273 1.1031 1.1603 1.618 1.1947 1.3341 1.9016 1.4087 1.0358 0.9435 0.7723 0.864 0.6941 0.9144 0.7942 0.9852 1.0556 0.9892 0.9263 1.0108 1.1195 0.7489 1.0505 0.7514 0.8953 1.1468 0.8798 0.8374 1.0436 0.9564 2.087 2.3164 N-acetylphenylalanine 1.471 1.0523 1.2053 0.9477 1.2484 1.6073 0.4968 0.9139 0.4968 0.4968 0.4968 0.4968 0.4968 0.5294 0.4968 0.4968 0.4968 0.4968 0.4968 0.4968 0.4968 0.4968 0.8801 0.4968 1 0.8512 1.2242 0.8593 0.9301 1.3592 1.0164 0.5506 0.5506 0.5506 0.5506 1.0148 N-acetylthreonine 3.1886 2.2261 2.7032 2.7578 2.5722 3.3678 1.0863 1.1709 1.0114 1.0492 0.8971 0.8258 1.2591 1.1364 0.813 0.8993 0.7448 0.8588 0.9072 0.8477 0.8977 0.9886 0.9604 0.9305 1.2557 0.9839 1.0441 0.9963 1.1432 1.4326 1.0037 0.9426 0.8157 0.7156 0.9319 1.0889 N-acetylvaline 14.9513 10.8882 14.0339 14.1112 13.5468 17.2418 0.8627 1.0507 0.9713 1 0.7626 0.9043 1.1054 1.201 0.9418 0.8547 0.7626 0.7626 0.902 0.7626 1.0659 0.9063 0.9713 0.8166 1.4123 0.9703 0.9001 0.8498 1.1944 1.6159 1.1361 0.91 0.8815 0.8257 1.0297 1.1115 NAD+ 1.3203 1.0426 1.291 1.0407 1.0435 1.5807 0.8608 0.8953 0.7177 0.9349 0.9593 0.7119 1.5942 1.8374 1.2771 1.1036 1.0688 1.3869 0.8464 0.8074 0.819 0.842 0.8932 0.6876 1.5862 1.184 1.4439 1.0467 1.3487 1.3042 0.631 0.4531 0.4525 0.5011 0.9533 0.8597 N-delta-acetylornithine 2.7859 2.2773 1.8004 2.391 2.9462 3.104 0.3577 0.3259 0.3723 0.2952 0.4657 0.1829 2.3595 2.2133 1.6231 1.3757 1.3911 1.7297 0.5506 0.6243 0.5587 0.602 0.6168 0.5601 0.9813 0.5993 0.8043 0.7759 0.7122 0.8044 1.4537 1.3083 1.2407 1.0187 1.1472 1.1936 nervonate (24:1n9)* 0.9605 2.0256 1.0395 0.8783 3.3983 1.0536 1.0946 0.3065 0.8021 0.6109 0.7948 1.8712 1.0884 0.2748 0.7366 0.6592 8.9681 0.546 3.9312 0.1129 1.0441 1.9497 0.9094 2.8764 0.6932 3.0293 0.6702 1.1636 1 0.3068 0.8062 1.0074 2.0613 1.3081 0.2961 0.2961 N-formylkynurenine 0.4851 0.3861 0.4101 0.3427 0.3695 0.5922 0.7023 0.6361 0.7246 0.5101 0.8241 0.6121 1.9252 1.5695 1.3791 1.5127 1.1759 1.7589 1.4862 2.1673 2.253 2.0233 1.6547 1.919 N-formylmethionine 1.191 0.9905 1.0164 1.015 1.079 1.4767 0.8807 1.1596 1.0095 0.9672 1.1292 0.9138 1.3469 1.448 1.0112 1.0589 0.9401 0.9407 0.3775 0.7333 0.7581 0.6698 0.7072 0.9613 0.9543 0.7725 0.8551 0.7554 0.7222 0.8446 1.178 1.1308 1.148 1.0457 1.3533 1.4291 nisinate (24:6n3) 1.4146 1.0929 1.1291 0.7479 2.8378 0.916 0.5244 0.2675 1.0475 0.496 0.6626 0.5786 1.324 0.3684 1.0872 1.3626 7.8807 0.5762 0.8118 0.9525 1.1376 1.0904 1.3503 0.8688 4.3895 1.4878 0.5394 1.2124 0.4834 1 0.4628 0.4628 0.4628 0.4628 0.4628 0.4628 nonadecanoate (19:0) 1.2208 1.1205 0.9441 0.7045 2.2912 0.9198 0.7818 0.4772 1.1079 0.7506 0.96 0.8729 1.5086 0.5289 1.1033 1.3159 5.8652 0.8771 1.0294 0.937 0.9887 1.0113 1.0766 1.0726 2.3304 0.9597 0.5907 1.0403 0.6307 0.8585 0.5072 1.6786 1.8309 0.8246 1.6221 1.2567 N-stearoyltaurine 2.8778 1.2588 0.646 1.3104 0.6921 0.9393 0.3776 1.0252 1.2612 0.3776 1 0.7263 octadecenedioate (C18:1-DC) 1 0.8059 1.0267 0.7142 0.7822 1.0143 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 0.7142 1.7141 0.7142 0.822 1.5601 oleate/vaccenate (18:1) 1.1657 0.9092 0.9645 0.7684 2.5769 0.891 0.588 0.3386 1.0355 0.6283 0.6763 0.6439 1.4447 0.4942 1.1629 1.4455 6.8791 0.748 0.8273 1.1658 1.1525 1.2085 1.2668 1.1238 2.6438 1.0506 0.4355 1.0239 0.5264 0.8239 0.3965 2.4185 2.5089 0.8897 1.9455 0.9761 O-sulfo-L-tyrosine 1.2539 0.9717 0.9735 1.0703 1.0698 1.4472 1.0884 1.2345 1.1514 1.1616 1.4305 0.9831 1.0827 0.9198 0.5522 0.8868 0.7317 0.878 0.8996 0.9812 1.3264 1.0169 0.8981 0.9631 1.4227 1.0172 1 0.8956 0.8076 1.5274 0.735 0.735 0.9734 0.8026 1.2744 1.1738 palmitate (16:0) 1.1176 0.8802 0.9398 0.7395 2.8688 0.9272 0.863 0.5103 1.3549 0.9553 0.9739 0.9384 1.6428 0.5869 1.2715 1.4034 7.6627 0.9573 0.8439 1.0678 1.0291 1.0544 1.1491 1.0261 2.6091 0.9134 0.4515 0.8753 0.4999 0.7537 0.4771 2.624 2.7377 1.0866 2.5925 1.4201 palmitoleate (16:1n7) 1.0474 0.8 0.838 0.6914 2.4158 0.8162 0.8943 0.5833 1.3768 0.9113 0.9974 0.9104 1.3719 0.5454 1.0711 1.2392 6.3073 0.804 0.8653 1.0026 1.0238 1.0588 1.1441 1.0855 2.0349 0.7883 0.3777 0.7937 0.4575 0.6462 0.6636 3.0914 3.1323 1.2063 2.0927 1.3584 pantetheine 1.081 1.044 0.9152 0.8937 0.9962 1.3867 1.0038 0.7773 0.8142 0.76 1.0719 1.024 penicillin G 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.8829 1.1171 1.282 0.6801 1.4432 0.7409 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.6801 0.9661 0.8441 0.9485 1.0036 0.9964 0.8399 0.9833 1.0791 1.1498 1.2006 1.1705 1.3442 pentadecanoate (15:0) 1.0082 0.8919 0.9333 0.6264 2.1977 0.7805 1.0398 0.7098 1.499 0.9719 1.2488 1.1551 1.7229 0.6433 1.2724 1.2398 6.1675 0.9918 0.9045 0.9562 0.9299 0.9766 1.1397 1.0502 2.1825 0.8894 0.5054 0.8599 0.5269 0.7859 0.6008 2.3898 2.472 1.1106 2.5002 1.4445 phenol red 0.9202 0.6753 0.8285 0.9798 0.8218 0.8684 1.0202 1.1454 1.1418 1.0636 1.2648 1.202 phenol sulfate 1.1777 0.9131 1.0848 0.8803 1.0117 1.385 0.8582 0.9628 1.0158 0.7746 1.1137 0.7281 1.5033 1.2101 0.9795 1.0918 1.0679 1.123 0.8202 0.9519 0.9826 0.976 0.9883 1.0296 1.1549 0.9004 0.831 1.1554 1.0575 1.1304 0.9477 0.7829 0.9022 0.903 1.2207 1.0523 phenyllactate (PLA) 1.1908 1.1162 1 1.1175 1.4351 1.8457 0.3944 0.4411 0.4116 0.1411 0.4556 0.2548 2.35 2.2674 1.4856 1.3057 1.1146 1.6166 0.3577 0.2622 0.2798 0.1411 0.2467 0.1828 1.1388 1.0957 1 1.0076 1.1424 0.9146 0.4565 0.3537 0.3537 0.3537 0.3607 0.3537 phosphoenolpyruvate (PEP) 0.0055 0.0104 0.0052 0.0045 0.0067 0.0098 1.1849 1.424 1.2678 1.191 1.4879 1.2115 1.3212 0.8105 0.9923 1.0076 0.8729 1.0501 0.5635 1.0871 1.3132 0.9924 0.5878 1.0286 0.5955 0.1778 0.2613 0.3253 0.1622 0.4778 2.0047 1.5952 1.6112 1.4045 1.6904 1.863 phosphopantetheine 0.7608 0.4497 0.4888 0.3144 0.3148 0.5422 1.14 1.4972 1.1678 1.3249 1.7827 1.3809 1.0755 1.1724 0.7887 0.9452 0.8373 1.1568 0.7125 1.0601 1.047 0.953 0.8797 1.2398 0.9073 0.8043 0.9064 0.99 0.8512 1.0326 1.0906 1.01 1.0145 0.9267 1.038 1.1424 propionylglycine (C3) 0.9053 0.9257 1.2197 1.0156 1.2983 1.21 0.3448 1 0.4041 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 0.3448 prostaglandin E2 1.0819 0.7533 0.9365 1.1643 0.9493 1.3569 1.1224 0.8711 1.0507 0.8817 0.8739 1.1441 prostaglandin F2alpha 0.0204 0.0204 0.0204 0.0204 0.0204 0.0204 0.4563 0.4589 0.5762 0.6389 1 0.88 0.9554 1.0626 0.9356 0.9835 1.1132 1.3506 1.1031 2.1342 2.0966 2.2527 1.1986 1.8805 0.8013 0.6823 0.7164 0.8983 0.753 1.0645 1.3145 1.2312 1.3689 1.1044 0.9355 1.1343 pseudouridine 1.497 1.207 1.4002 1.2133 1.2008 1.5579 0.6544 0.7543 0.5967 0.5414 0.6535 0.4296 1.5568 1.1758 1.0212 0.9879 0.7849 1.0656 0.9618 0.9098 0.9432 1.0977 1.0121 0.9133 1.2957 0.9717 0.8662 0.9138 0.9767 1.1475 1.0714 0.9388 1.0233 0.8717 1.1432 1.0578 pyridoxal phosphate 1.1923 1.2966 1.1395 0.5594 0.8546 1.1284 1 0.5594 1.1818 0.7695 0.7438 0.8369 pyridoxate 0.785 1 0.6726 1.2023 0.6093 1.3788 0.6073 1.5099 0.9369 0.6073 1.1617 1.101 pyridoxine (Vitamin B6) 1.1151 0.8121 0.9369 1.0342 0.8965 0.7647 1.2445 1.1212 1.0518 0.9658 1.1118 0.9506 S-adenosylhomocysteine (SAH) 1.6146 0.9961 1.3117 1.1359 0.9779 1.4221 0.7949 1.0436 0.8062 0.7935 1.0122 0.802 1.4512 1.3931 1.0529 1.1383 0.9089 1.2682 0.8414 0.7883 0.847 1.0039 0.9407 0.8677 0.8733 0.7293 0.7884 0.8566 0.759 0.9458 1.2895 1.1278 1.1294 1.0542 1.1357 1.2486 sedoheptulose-7-phosphate 2.0679 0.8246 1.3897 0.5284 0.8344 1.0298 0.6057 0.7137 0.9702 1.183 3.1336 2.8217 S-methylcysteine 3.4266 2.3175 2.3686 2.4135 2.0399 2.708 0.7185 0.583 0.8284 0.6583 0.7687 0.583 1 0.8807 0.7893 1.1081 0.9885 1.0176 0.9509 1.1286 0.8575 1.0784 1.2447 0.7439 stearate (18:0) 0.9645 0.7368 0.722 0.5386 1.9457 0.7769 0.6841 0.3939 1.0999 0.7602 0.8753 0.7891 1.6348 0.6437 1.2392 1.4727 6.1939 1.0355 0.9001 1.1471 1.1877 1.1439 1.1847 1.0813 2.3623 0.994 0.5497 1.006 0.6108 0.8763 0.4293 1.6972 1.9454 0.8257 1.9232 1.2664 sulfate* 0.7139 0.726 0.7863 0.607 0.7977 1.2156 1.0219 1.142 1.2459 0.7257 1.2759 0.6682 0.98 0.8864 0.7208 0.7807 0.6094 1.1653 1.02 1.4863 1.3082 1.2265 1.2438 1.2548 1.144 0.9519 1.0013 1.0504 1.0644 1.0031 0.8348 0.9987 0.8139 0.8996 0.7923 1.0153 taurochenodeoxycholate 0.2688 0.2204 0.2204 0.2204 0.2204 0.2204 0.2204 0.2204 0.6925 0.2204 0.2204 0.5152 0.2204 0.4082 0.4187 0.2204 1 0.2204 1.8027 2.2239 2.0136 2.3192 1.7635 2.3758 1.3161 0.5209 0.8402 0.9081 0.3811 0.9215 0.3811 1.358 1.1577 1 1.9261 1.4192 tetradecanedioate (C14) 1.5306 0.8193 0.9456 0.8193 0.903 0.9247 0.8193 0.8193 1.323 0.8193 0.8193 1.0639 0.8193 0.8193 0.8193 0.8193 0.8193 0.8193 1 0.8193 0.8193 0.8193 0.8193 1.1367 thymidine 0.7357 0.7275 1.0674 1.0608 0.9392 1.5589 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 0.7275 1.329 0.9869 1.0678 1.0131 1.0345 1.3223 0.7792 0.6362 0.571 0.4634 1.1003 0.9662 thymine 2.3076 1.5512 2.3292 1.9811 1.7894 3.0006 1.0271 0.9824 0.7935 0.7475 0.5364 0.4789 1.4875 1.5031 1.0592 1.0176 0.8684 1.1496 0.6163 0.4851 0.4883 0.5118 0.6442 0.5091 1.7764 1.0384 0.8101 1.0103 0.9897 1.3846 1.1179 1.0416 0.7401 0.5617 0.5306 0.7641 thymol sulfate 1.0992 1.0335 1.5341 0.81 0.8885 0.9821 0.5669 0.5669 0.775 1.1115 1.1947 0.5669 1.0179 1.1143 1.1103 0.9039 0.7309 0.5669 0.5669 0.5669 0.5669 0.5669 0.5669 0.6022 TMP 0.9865 0.9527 1.5002 1.3501 1.4176 2.0335 1.086 1.0318 1.1125 1.0414 1.2758 1.017 1.1049 1.0135 0.8167 0.6274 0.5064 0.6966 0.3929 0.6859 0.5753 0.5557 0.5011 0.6086 0.5915 0.6336 0.6327 0.9288 0.6545 0.6613 1.5136 1.3107 1.5246 1.3207 1.0712 1.2999 tyrosylglycine 0.823 0.8838 0.5379 0.2784 0.3909 0.4337 1.2588 1.838 1.4014 1.6741 2.648 2.0325 0.8719 0.8003 0.6294 0.819 0.4758 0.9037 1.0963 1.5365 1.5703 1.5548 1.1309 1.4545 1.6186 0.7986 1.3396 0.6947 1.2014 1.625 0.4831 0.3444 0.5874 0.6139 3.0567 3.2339 UDP-glucuronate 2.2422 1.2927 1.4835 1.2625 0.9654 1.1032 1.3835 1.5267 0.8175 1.7732 0.9952 0.4545 1.445 1.4589 1.0048 1.0975 0.7502 0.5247 0.6553 0.4692 0.6111 0.7838 0.7775 0.2067 0.9233 0.9153 1.0042 0.8388 0.7518 0.829 1.4185 1.0916 1.057 1.0443 0.9958 1.0303 uridine 3.4836 3.633 4.0017 3.7276 3.3511 5.2061 0.7585 0.8279 0.8178 0.903 0.5882 0.5026 1.9847 2.2142 1.249 1.2054 1.097 1.2877 0.6896 0.7063 0.6156 0.641 0.6527 0.533 1.2751 1.022 1.0936 0.7533 1.123 1.5365 0.6014 0.5554 0.496 0.407 1.1683 0.978 uridine 5'-diphosphate (UDP) 1.4204 1.0073 1.3123 0.7961 1.1041 1 0.7424 0.7424 0.767 0.7424 0.7424 0.781 X - 11979 1.6849 0.8126 1.1809 1.0655 0.9345 1.4078 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2854 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 0.2694 1.2543 0.9293 0.9513 0.6466 1.0754 1.073 1.1572 1.0487 0.8822 0.6466 0.6466 0.8252 X - 12015 2.4048 1.8238 2.2356 2.1869 1.8888 2.6997 0.6128 0.6793 0.6495 0.6658 0.5721 0.3801 1.0098 1.1245 0.6267 0.7912 0.4816 0.5006 1.3101 0.9902 0.9894 1.2074 1.2431 1.1233 X - 12411 2.9228 2.2647 3.5043 2.8206 2.3201 3.7912 0.5062 0.6059 0.3685 0.3736 0.4645 0.3747 1.6144 1.2186 0.9606 0.7348 0.6108 1.0451 1.1354 0.8322 0.6833 1.0735 1.0394 0.9363 X - 21342 0.6298 0.9384 0.9226 0.7596 0.9787 1.0278 0.9698 0.9181 1.0594 1.002 1.3819 0.9162 1.5925 1.1709 1.3285 1.8231 1.8518 1.4547 0.7938 0.998 1.1008 0.9962 0.9813 1.2295 1.2497 1.0192 0.8636 0.9627 0.9087 1.1451 0.9017 0.805 1.1854 0.9808 1.3047 1.0558 X - 21362 0.5227 0.6312 0.6418 0.5577 1.6245 0.6959 0.795 0.3931 0.8358 0.9168 1.1239 1.0085 1.9107 0.7916 1.2909 1.1664 5.5453 1.5185 0.9915 1.2368 1.1777 1.0688 1.1945 0.9407 X - 21796 1 0.6201 0.7983 1.0219 0.7577 1.4815 0.5953 0.5953 1.0699 1.3363 0.9919 1.1935 X - 22771 1.2759 0.9088 0.9563 0.9534 1.0574 1.39 1.0418 0.9582 0.9543 0.8148 1.1522 1.1877 X - 22776 1.7408 0.8278 1.0529 0.9712 0.9936 1.5791 0.5831 0.739 1.0064 0.3764 1.9066 1.8473 X - 24257 0.7136 0.5137 0.6594 0.6091 0.7086 0.8145 1.4544 1.1855 1.6489 1.4502 1.2465 1.418 X - 24952 2.2254 0.5787 0.5787 1.0381 0.6988 0.696 0.5787 1.4168 0.5787 0.5787 1.1972 0.9619 X - 25003 1.0281 0.9462 1.1181 1.0767 0.9371 0.8515 1.4385 1.0534 1.0945 0.7656 0.9055 0.9719 xanthosine 5.6399 3.0639 4.5928 4.5114 4.2563 5.8067 1.2175 0.7212 0.378 0.5001 0.1584 0.1106 2.1324 2.2539 1.1524 1.0463 0.8002 0.9537 1.1447 0.297 0.2509 0.5713 0.8166 0.5207 1.3794 1.2863 0.8523 0.9815 1.0185 1.801 1.0376 1.1705 0.4717 0.3642 0.3011 0.5137 xanthosine 5'-monophosphate (xmp) 3.5942 1.8458 2.574 2.3352 2.4895 3.5537 0.7644 0.384 0.5019 0.4543 0.2774 0.2329 1.4331 1.543 1.0558 1.165 1.05 1.2427 0.95 0.4398 0.4417 0.6132 0.8499 0.6019 0.9258 1.4566 0.8704 1.4145 1.0742 1.3244 1.2882 1.1835 0.6388 0.5441 0.1869 0.4152 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER PATHWAY SUB PATHWAY COMP ID PLATFORM CHEMICAL ID RI MASS PUBCHEM CAS KEGG HMDB (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.2487 8181;17903417 C16995 HMDB0061859 (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 3083779 2724-59-6 HMDB0037397 10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33971 LC/MS Neg 100001278 5555 267.233 5312435 29743-97-3 HMDB0060038 10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid 33972 LC/MS Neg 100001277 5780 295.2643 5312513 73033-09-7 HMDB0013622 12-HHTrE Lipid Eicosanoid 57393 LC/MS Neg 1261 5175 279.1966 5283141 54397-84-1 C20388 HMDB0012535 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.2283 5312830;1424;5282947;5282944;5282945 C14767,C14762 HMDB0004667,HMDB0004670 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 39609 LC/MS Neg 100002953 5236.2 271.2279 10466 506-13-8 C18218 HMDB0006294 1-arachidonoyl-GPC* (20:4)* Lipid Lysophospholipid 34061 LC/MS Neg 100001551 6074 618.3413 24779476 C05208 HMDB0010395 1-arachidonoyl-GPE (20:4n6)* Lipid Lysophospholipid 35186 LC/MS Neg 100001571 5874 500.2783 42607465 HMDB0011517 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 34397 LC/MS Neg 100001433 6250 303.2329 16019980;5282281 35474-99-8 C13857 HMDB11578 1-carboxyethylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62558 LC/MS Neg 100020427 2628 202.1085 1-carboxyethylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62559 LC/MS Neg 100020425 2663 202.1085 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 62566 LC/MS Neg 100020419 2844 236.0928 59100900 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 62562 LC/MS Neg 100020423 2008 188.0928 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6400 305.2486 1-docosahexaenoylglycerol (22:6) Lipid Monoacylglycerol 35153 LC/MS Neg 100001481 6150 309.2224 53480995 HMDB0011587 1-eicosapentaenoylglycerol (20:5)* Lipid Monoacylglycerol 53220 LC/MS Neg 100009403 6088 301.2173 53480988 HMDB11580 1-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 62449 LC/MS Neg 100020769 6390 267.2329 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 34393 LC/MS Neg 100001435 6214 277.2173 53480978 124151-74-2 HMDB0011569 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.2329 5283469 2277-28-3 HMDB0011568 1-linoleoyl-GPI* (18:2)* Lipid Lysophospholipid 36594 LC/MS Neg 100001778 5494 595.2889 11124828 1-margaroylglycerol (17:0) Lipid Monoacylglycerol 34391 LC/MS Neg 100001429 6571 269.2486 107036 68002-72-2 1-meadoylglycerol (20:3n9)* Lipid Monoacylglycerol 62431 LC/MS Neg 100020746 6450 305.2486 1-myristoylglycerol (14:0) Lipid Monoacylglycerol 35625 LC/MS Neg 100001618 6353.3 227.2016 10957631 75685-84-6 C01885 HMDB0011561 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6650 281.2486 5283468 111-03-5 HMDB0011567 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52431 LC/MS Neg 100008952 6094 253.2173 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 21127 LC/MS Neg 100000827 6550 255.2329 14900 542-44-9 HMDB0011564 1-palmitoyl-GPG (16:0)* Lipid Lysophospholipid 45970 LC/MS Neg 100005717 5570 483.2728 3300276 1-palmitoyl-GPI* (16:0) Lipid Lysophospholipid 35305 LC/MS Neg 100001655 5564 571.2889 71296207 HMDB0061695 1-palmitoyl-GPS (16:0)* Lipid Lysophospholipid 46130 LC/MS Neg 100005805 5572 496.2681 9547100 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 47898 LC/MS Neg 100001431 6200 241.2173 190750 104140-07-0 1-stearoyl-GPG (18:0) Lipid Lysophospholipid 34437 LC/MS Neg 100001462 5816 511.3041 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62805 LC/MS Neg 100020893 1156 177.0227 HMDB0240388 2,3-diphosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 15664 LC/MS Neg 1227 555 264.952 186004 102783-53-9 C01159 HMDB0001294 2,4-di-tert-butylphenol Xenobiotics Chemical 64328 LC/MS Neg 100021918 5749 205.1597 96-76-4 2'-AMP Nucleotide Purine Metabolism, Adenine containing 36815 LC/MS Neg 100001694 1497.7 346.0558 94136 130-49-4 C00946 HMDB0011617 2-arachidonoylglycerol (20:4) Lipid Monoacylglycerol 19266 LC/MS Neg 100000584 6170 303.2329 5282280 53847-30-6 C13856 HMDB0004666 2'-deoxyadenosine 3'-monophosphate Nucleotide Purine Metabolism, Adenine containing 40663 LC/MS Neg 100003420 1162 330.0609 167350 102832-10-0 2'-deoxyguanosine Nucleotide Purine Metabolism, Guanine containing 1411 LC/MS Neg 348 1700 266.0895 135398592 961-07-9 C00330 HMDB0000085 2'-deoxyinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15076 LC/MS Neg 100000135 1688 251.0786 135398593 890-38-0 C05512 HMDB0000071 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 52602 LC/MS Neg 536 1586 227.0673 13712 951-78-0 C00526 HMDB0000012 2-docosahexaenoylglycerol (22:6)* Lipid Monoacylglycerol 48675 LC/MS Neg 100006352 6050 309.2224 46896303 HMDB0011557 2-eicosapentaenoylglycerol (20:5)* Lipid Monoacylglycerol 53221 LC/MS Neg 100009404 5943 301.2173 11660820 HMDB0011550 2-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 62448 LC/MS Neg 100020770 6284 267.2329 2-hydroxyarachidate* Lipid Fatty Acid, Monohydroxy 61700 LC/MS Neg 100019892 5990 327.2905 5225199 2-hydroxybehenate Lipid Fatty Acid, Monohydroxy 57663 LC/MS Neg 100015637 6384 355.3218 193484 HMDB0061660 2-hydroxyoleate Lipid Fatty Acid, Monohydroxy 54920 LC/MS Neg 100010866 5560 297.2435 9796304 56472-29-8 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.2279 12575964;92836;11065598 764-67-0 HMDB0031057 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.2592 69417;439885;439887 629-22-1 C03045,C03042 HMDB0062549 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.2329 5365676 3443-82-1 HMDB0011538 2-methylcitrate/homocitrate Energy TCA Cycle 52282 LC/MS Neg 100008929 575 205.0354 515;439459 C01251 HMDB0003518,HMDB0000379 2-myristoylglycerol (14:0) Lipid Monoacylglycerol 34383 LC/MS Neg 100001408 6230 227.2016 137938 27214-38-6 HMDB0011530 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 21232 LC/MS Neg 100000943 6500 281.2486 5319879 3443-84-3 HMDB0011537 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 57655 LC/MS Neg 100010896 1831 257.0779 102212 2140-76-3 2-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52432 LC/MS Neg 100008953 6016 253.2173 53480960 HMDB0011534 2-palmitoleoyl-GPC* (16:1)* Lipid Lysophospholipid 47118 LC/MS Neg 100001561 5720 568.3256 122164832 HMDB10383 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 33419 LC/MS Neg 100001048 6400 255.2329 123409 23470-00-0 HMDB0011533 2-palmitoyl-GPC* (16:0)* Lipid Lysophospholipid 35253 LC/MS Neg 100001562 6215 570.3413 15061532 HMDB0061702 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 41220 LC/MS Neg 100003901 6350 480.3096 90658453;53480667 HMDB0011129 3-(4-hydroxyphenyl)lactate (HPLA) Amino Acid Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.0506 9378 6482-98-0 C03672 HMDB0000755 3'-AMP Nucleotide Purine Metabolism, Adenine containing 35142 LC/MS Neg 100001449 1245 346.0558 41211 84-21-9 C01267 HMDB0003540 3'-dephospho-acetyl-CoA Cofactors and Vitamins Pantothenate and CoA Metabolism 54675 LC/MS Neg 100010805 2313 728.1522 193680 3'-dephosphocoenzyme A Cofactors and Vitamins Pantothenate and CoA Metabolism 18289 LC/MS Neg 100000138 2013 686.1416 444485 3633-59-8 C00882 HMDB0001373 3-hydroxy-2-ethylpropionate Amino Acid Leucine, Isoleucine and Valine Metabolism 32397 LC/MS Neg 100001170 975 117.0557 188979 4374-62-3 HMDB0000396 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 53230 LC/MS Neg 100006367 1725 131.0714 151492 10191-24-9 HMDB0061652,HMDB0010718 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.1653 94216 53941-38-1 HMDB0000387 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.1027 26613 88930-08-9 C20793 HMDB0001954 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 52938 LC/MS Neg 100008933 5674 299.2592 5282907 45261-96-9 HMDB10737 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 15676 LC/MS Neg 100000036 2064.2 129.0557 440877;439286 1460-34-0;51829-07-3 C00671,C06008,C03465 HMDB0000491 4-chlorobenzoic acid Xenobiotics Chemical 63988 LC/MS Neg 100021784 3015 154.9905 6318 74-11-3 C02370 4-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 541 LC/MS Neg 144 1361 151.0401 127 156-38-7 C00642 HMDB0000020 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 1669 LC/MS Neg 1141 1690 179.035 979 156-39-8 C01179 HMDB0000707 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.0557 70 816-66-0 C00233 HMDB0000695 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.002 54104170 HMDB0240459 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 5312378 2430-94-6 HMDB0000529 5-methyltetrahydrofolate (5MeTHF) Cofactors and Vitamins Folate Metabolism 18330 LC/MS Neg 1244 1820 458.1794 3729 68703-91-3;68792-52-9 C00440 HMDB0001396 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.0779 445408 1463-10-1 HMDB0000884 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.0353 439685;7405 98-79-3 C01879,C02237 HMDB0000267 acetyl-CoA Lipid Fatty Acid Metabolism 43840 LC/MS Neg 1830 1691 403.5556 444493 102029-73-2 C00024 HMDB0001206 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.0092 643757;444212 C02341,C004174 HMDB0000958,HMDB000072 adenosine 3',5'-cyclic monophosphate (cAMP) Nucleotide Purine Metabolism, Adenine containing 2831 LC/MS Neg 207 1952.2 328.0452 6076 60-92-4 C00575 HMDB0000058 adenylosuccinate Nucleotide Purine Metabolism, Adenine containing 18360 LC/MS Neg 1303 560 230.5297 440122 19046-78-7 C03794 HMDB0000536 adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.2643 5497181;5282844 2091-25-0 C16527 HMDB0002226 arachidate (20:0) Lipid Long Chain Saturated Fatty Acid 1118 LC/MS Neg 893 6240 311.2956 10467 506-30-9 C06425 HMDB0002212 azelate (C9-DC) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.0976 2266 123-99-9 C08261 HMDB0000784 behenate (22:0)* Lipid Long Chain Saturated Fatty Acid 12125 LC/MS Neg 314 6745 339.3269 8215 112-85-6 C08281 HMDB0000944 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 243 65-85-0 C00180 HMDB0001870 beta-citrylglutamate Amino Acid Glutamate Metabolism 54923 LC/MS Neg 100003271 530 320.0623 189741 73590-26-8 C20775 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Neg 1442 1027 117.0557 69362 625-08-1 HMDB0000754 biopterin Cofactors and Vitamins Tetrahydrobiopterin Metabolism 12358 LC/MS Neg 1548 1398 236.0789 445040 22150-76-1 C06313 HMDB0000468 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.0765 8892 142-62-1 C01585 HMDB0000535 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.1078 379 124-07-2 C06423 HMDB0000482 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.9863 3083879 4918-96-1 HMDB0059724 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.0197 311 77-92-9 C00158 HMDB0000094 CoA Cofactors and Vitamins Pantothenate and CoA Metabolism 46322 LC/MS Neg 270 1448 382.5503 87642 85-61-0;18439-24-2 C00010 HMDB0001423 cysteine sulfinic acid Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 37443 LC/MS Neg 100002113 637.5 152.0023 109 207121-48-0 C00606 HMDB0000996 dexamethasone Xenobiotics Drug - Antiinflammatory, Immunosuppressant 42618 LC/MS Neg 100004014 4974 391.1926 5743 50-02-2 C15643,D00292 HMDB0015364 dihomolinoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.2643 6439848 2091-39-6 C16525 HMDB0005060 dihomolinolenate (20:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 5280581 17046-59-2 C03242 HMDB0002925 docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.2956 5282807 7370-49-2 C16533 HMDB0061714 docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.233 445580 6217-54-5 C06429 HMDB0002183 docosapentaenoate (DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 6441454 2234-74-4 C16513 HMDB0001976,HMDB0006528 docosatrienoate (22:3n6)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57467 LC/MS Neg 100015762 5850 333.2799 75955220 dodecadienoate (12:2)* Lipid Fatty Acid, Dicarboxylate 62276 LC/MS Neg 100020478 5146 195.1391 25480 eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 446284 10-2005-9;10417-94-4 C06428 HMDB0001999 eicosenoate (20:1n9 or 1n11) Lipid Long Chain Monounsaturated Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282769;5282768;94159 C16526 HMDB0002231,HMDB0062436 erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 8216;5281116 112-86-7 C08316 HMDB0002068 FAD Cofactors and Vitamins Riboflavin Metabolism 2134 LC/MS Neg 327 2425 784.1499 643975 146-14-5;84366-81-4 C00016 HMDB0001248 gamma-glutamyltryptophan Peptide Gamma-glutamyl Amino Acid 33947 LC/MS Neg 100001295 1960 332.1252 3989307 66471-20-3 HMDB0029160 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.0401 753 56-81-5 C00116 HMDB0000131 glycochenodeoxycholate Lipid Primary Bile Acid Metabolism 32346 LC/MS Neg 1628 5236.1 448.3068 12544 16564-43-5 C05466 HMDB0000637 guanosine Nucleotide Purine Metabolism, Guanine containing 1573 LC/MS Neg 1099 1662 282.0844 6802 118-00-3 C00387 HMDB0000133 heneicosapentaenoate (21:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57658 LC/MS Neg 100015797 5514 315.233 11998573 24257-10-1 HEPES Xenobiotics Chemical 21248 LC/MS Neg 100000843 1022 237.0915 23831 7365-45-9 heptanoate (7:0) Lipid Medium Chain Fatty Acid 1644 LC/MS Neg 925 3670 129.0921 8094 111-14-8 C17714 HMDB0000666 hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57652 LC/MS Neg 100009394 5398 251.2017 13932172 28290-73-5 HMDB0000477 hexadecanedioate (C16) Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.2071 10459 505-54-4 C19615 HMDB0000672 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.051 464 495-69-2 C01586 HMDB0000714 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 6274 5934-29-2 C00135 HMDB0000177 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.0312 790;135398638 68-94-0 C00262 HMDB0000157 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.0666 92904 832-97-3 C02043 HMDB0000671 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.0735 6021 58-63-9 C00294 HMDB0000195 Isobar: hexose diphosphates Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 46896 LC/MS Neg 100002180 551 338.989 10404962;3934;90658350;124383956;4453;445557;718;82400 C05378,C00354,C01231 HMDB0003514,HMDB0001058 isoleucylglycine Peptide Dipeptide 40008 LC/MS Neg 100003169 1992 187.1088 342532 868-28-0 HMDB0028907 linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.233 5280450 60-33-3 C01595 HMDB0000673,HMDB0006270 linolenate (18:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280933;5280934 C06426,C06427 HMDB0001388,HMDB0003073 linoleoyl ethanolamide Lipid Endocannabinoid 52608 LC/MS Neg 100006726 6150 322.2752 5283446 68171-52-8 HMDB0012252 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.0143 525 6915-15-7 C00497,C00149,C00711 HMDB0000744,HMDB0031518,HMDB0000156 margarate (17:0) Lipid Long Chain Saturated Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 10465 506-12-7 HMDB0002259 mead acid (20:3n9) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 35174 LC/MS Neg 100001472 5650 305.2486 5312531 20590-32-3 HMDB0010378 methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant 46144 LC/MS Neg 100005864 1070 193.0718 445238;3036743;2108 HMDB0029965 myristate (14:0) Lipid Long Chain Saturated Fatty Acid 1365 LC/MS Neg 519 5440 227.2017 11005 544-63-8 C06424 HMDB0000806 myristoleate (14:1n5) Lipid Long Chain Monounsaturated Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 5281119 544-64-9 C08322 HMDB0002000 N6-acetyllysine Amino Acid Lysine Metabolism 36752 LC/MS Neg 100001734 1059 187.1088 92832 692-04-6 C02727 HMDB0000206 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.127 161466 24719-82-2 HMDB0041623 N6-succinyladenosine Nucleotide Purine Metabolism, Adenine containing 48130 LC/MS Neg 100001664 940 382.1004 165243 4542-23-8 HMDB0000912 N-acetylalanine Amino Acid Alanine and Aspartate Metabolism 1585 LC/MS Neg 1110 861 130.051 88064 97-69-8 C02847 HMDB0000766 N-acetyl-aspartyl-glutamate (NAAG) Amino Acid Glutamate Metabolism 35665 LC/MS Neg 100001612 575.3 303.0834 188803 3106-85-2 C12270 HMDB0001067 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.0979 70912 1188-21-2 C02710 HMDB0011756 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.0543 448580 65-82-7 C02712 HMDB0011745 N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 33950 LC/MS Neg 100001256 2597 206.0823 74839 2018-61-3 C03519 HMDB0000512 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.0615 152204 17093-74-2 HMDB0062557 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.0823 66789 96-81-1 HMDB0011757 NAD+ Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 5278 LC/MS Neg 1310 1434 662.1018 5892 53-84-9 C00006 HMDB0000217 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43249 LC/MS Neg 100004523 858 173.0932 9920500 C00437 HMDB0003357 nervonate (24:1n9)* Lipid Long Chain Monounsaturated Fatty Acid 52674 LC/MS Neg 100001231 6804 365.3425 5281120 506-37-6 C08323 HMDB0002368 N-formylkynurenine Amino Acid Tryptophan Metabolism 64334 LC/MS Neg 186 2000 235.0724 910 1022-31-7 C02700,C02406,C15605 HMDB01200 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.0387 439750 4289-98-9 C03145 HMDB0001015 nisinate (24:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57810 LC/MS Neg 100015785 5657 355.2643 11792612 68378-49-4 HMDB0013025 nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 12591 646-30-0 C16535 HMDB0000772 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.2684 168274 63155-80-6 octadecenedioate (C18:1-DC) Lipid Fatty Acid, Dicarboxylate 61861 LC/MS Neg 100019978 4875 311.2228 9543674 oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid 52285 LC/MS Neg 100008930 5655 281.2486 637517;445639;5281127;5282761 C01712,C08367,C00712,C21944 HMDB0000207,HMDB0000573,HMDB0003231,HMDB0240219 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.0234 514186 palmitate (16:0) Lipid Long Chain Saturated Fatty Acid 1336 LC/MS Neg 424 5618 255.233 985 57-10-3 C00249 HMDB0000220 palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 445638 373-49-9 C08362 HMDB0003229 pantetheine Cofactors and Vitamins Pantothenate and CoA Metabolism 57555 LC/MS Neg 100001495 2765 277.1228 439322 496-65-1 C00831 HMDB0003426 penicillin G Xenobiotics Drug - Antibiotic 37468 LC/MS Neg 100002155 3855 333.0915 5904 69-57-8 C05551 HMDB0015186 pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 13849 1002-84-2;10002-84-2 C16537 HMDB0000826 phenol red Xenobiotics Chemical 36817 LC/MS Neg 100001724 3665.9 353.0489 4766 143-74-8 C12600 phenol sulfate Amino Acid Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 74426 937-34-8 C02180 HMDB0060015 phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 22130 LC/MS Neg 100000774 2208 165.0557 3848 828-01-3 C05607 HMDB0000779,HMDB0000563 phosphoenolpyruvate (PEP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 597 LC/MS Neg 463 587.3 166.9751 1005 10526-80-4 C00074 HMDB0000263 phosphopantetheine Cofactors and Vitamins Pantothenate and CoA Metabolism 15504 LC/MS Neg 100000328 1597 357.0891 987 NA C01134 HMDB0001416 propionylglycine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Neg 100001150 960 130.051 98681 21709-90-0 HMDB0000783 prostaglandin E2 Lipid Eicosanoid 7746 LC/MS Neg 487 4573 351.2177 5280360 363-24-6 C00584,DG00448,D00079 HMDB0001220 prostaglandin F2alpha Lipid Eicosanoid 19398 LC/MS Neg 100000574 4658 353.2333 5283078 551-11-1 C00639 HMDB0001139 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Neg 821 1100 243.0623 15047 1445-07-4 C02067 HMDB0000767 pyridoxal phosphate Cofactors and Vitamins Vitamin B6 Metabolism 5331 LC/MS Neg 492 943 246.0173 1051 41468-25-1 C00018 HMDB0001491 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.0459 6723 82-82-6 C00847 HMDB0000017 pyridoxine (Vitamin B6) Cofactors and Vitamins Vitamin B6 Metabolism 608 LC/MS Neg 936 1657 168.0666 1054 58-56-0 D08454 HMDB0000239 S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42382 LC/MS Neg 197 1832.4 383.1143 439155 979-92-0 C00021 HMDB00939 sedoheptulose-7-phosphate Carbohydrate Pentose Phosphate Pathway 35649 LC/MS Neg 100001628 599.6 289.033 616 2646-35-7 C05382 HMDB0001068 S-methylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 39592 LC/MS Neg 100002749 880 134.0281 88180;7058174;24417 1187-84-4 HMDB0002108 stearate (18:0) Lipid Long Chain Saturated Fatty Acid 1358 LC/MS Neg 439 5872 283.2643 5281 57-11-4 C01530 HMDB0000827 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 5152822 14808-79-8 C00059 HMDB01448 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.2895 387316 6009-98-9 C05465 HMDB0000951 tetradecanedioate (C14) Lipid Fatty Acid, Dicarboxylate 35669 LC/MS Neg 100001613 3985 257.1758 13185 821-38-5 HMDB0000872 thymidine Nucleotide Pyrimidine Metabolism, Thymine containing 2183 LC/MS Neg 872 1963.7 241.083 5789 50-89-5 C00214 HMDB0000273 thymine Nucleotide Pyrimidine Metabolism, Thymine containing 604 LC/MS Neg 882 1654 125.0357 1135 65-71-4 C00178 HMDB0000262 thymol sulfate Xenobiotics Food Component/Plant 36095 LC/MS Neg 100001757 4410 229.054 12456386 89-83-8 C09908 HMDB0062720 TMP Nucleotide Pyrimidine Metabolism, Thymine containing 12023 LC/MS Neg 1248 883 321.0493 9700 33430-62-5 C00364 HMDB0001227 tyrosylglycine Peptide Dipeptide 41375 LC/MS Neg 100003598 1635 237.0881 7021854 673-05-5 HMDB0029105 UDP-glucuronate Carbohydrate Nucleotide Sugar 2763 LC/MS Neg 1097 588 579.027 17473 28053-08-9;63700-19-6 C00167 HMDB0000935 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.0623 6029 58-96-8 C00299 HMDB0000296 uridine 5'-diphosphate (UDP) Nucleotide Pyrimidine Metabolism, Uracil containing 5345 LC/MS Neg 870 599.5 402.9949 6031 21931-53-3 C00015 HMDB0000295 X - 11979 47508 LC/MS Neg X - 12015 47390 LC/MS Neg X - 12411 46616 LC/MS Neg X - 21342 46387 LC/MS Neg X - 21362 46407 LC/MS Neg X - 21796 46972 LC/MS Neg X - 22771 48076 LC/MS Neg X - 22776 48081 LC/MS Neg X - 24257 52311 LC/MS Neg X - 24952 57719 LC/MS Neg X - 25003 61525 LC/MS Neg xanthosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15136 LC/MS Neg 100000299 1075 283.0684 64959 146-80-5 C01762 HMDB0000299 xanthosine 5'-monophosphate (xmp) Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 12024 LC/MS Neg 1251 580 363.0347 73323 25899-70-1 C00655 HMDB0001554 METABOLITES_END #END