#METABOLOMICS WORKBENCH BCM441E_20230809_074306 DATATRACK_ID:4211 STUDY_ID:ST002822 ANALYSIS_ID:AN004601 PROJECT_ID:PR001764 VERSION 1 CREATED_ON August 18, 2023, 3:17 pm #PROJECT PR:PROJECT_TITLE Effect of ERR Agonist in Mouse Heart Post Pressure Overload PR:PROJECT_SUMMARY The present heart dataset comprises a total of 855 biochemicals, 787 compounds PR:PROJECT_SUMMARY of known identity (named biochemicals) and 68 compounds of unknown structural PR:PROJECT_SUMMARY identity (unnamed biochemicals). The muscle dataset comprises a total of 711 PR:PROJECT_SUMMARY biochemicals, 663 compounds of known identity (named biochemicals) and 48 PR:PROJECT_SUMMARY compounds of unknown structural identity (unnamed biochemicals). Following PR:PROJECT_SUMMARY normalization to mass of sample extracted for heart tissue (equal mass was PR:PROJECT_SUMMARY extracted for muscle tissue samples, so no additional normalization was PR:PROJECT_SUMMARY performed on muscle samples prior to statistical analysis), log transformation PR:PROJECT_SUMMARY and imputation of missing values, if any, with the minimum observed value for PR:PROJECT_SUMMARY each compound, 2-way ANOVA or Welch’s two-sample t-test analyses were used to PR:PROJECT_SUMMARY identify biochemicals that differed significantly between experimental groups. A PR:PROJECT_SUMMARY summary of the numbers of biochemicals that achieved statistical significance PR:PROJECT_SUMMARY (p≤0.05), as well as those approaching significance (0.05<p<0.10), is shown PR:PROJECT_SUMMARY below. PR:INSTITUTE Baylor College of Medicine PR:LAST_NAME Xu PR:FIRST_NAME Weiyi PR:ADDRESS One Baylor Plaza, Houston, TX, 77030-3498, USA PR:EMAIL weiyi.xu@bcm.edu PR:PHONE 8322755836 #STUDY ST:STUDY_TITLE Effect of ERR Agonist in Mouse Heart Post Pressure Overload ST:STUDY_SUMMARY The present heart dataset comprises a total of 855 biochemicals, 787 compounds ST:STUDY_SUMMARY of known identity (named biochemicals) and 68 compounds of unknown structural ST:STUDY_SUMMARY identity (unnamed biochemicals). The muscle dataset comprises a total of 711 ST:STUDY_SUMMARY biochemicals, 663 compounds of known identity (named biochemicals) and 48 ST:STUDY_SUMMARY compounds of unknown structural identity (unnamed biochemicals). Following ST:STUDY_SUMMARY normalization to mass of sample extracted for heart tissue (equal mass was ST:STUDY_SUMMARY extracted for muscle tissue samples, so no additional normalization was ST:STUDY_SUMMARY performed on muscle samples prior to statistical analysis), log transformation ST:STUDY_SUMMARY and imputation of missing values, if any, with the minimum observed value for ST:STUDY_SUMMARY each compound, 2-way ANOVA or Welch’s two-sample t-test analyses were used to ST:STUDY_SUMMARY identify biochemicals that differed significantly between experimental groups. A ST:STUDY_SUMMARY summary of the numbers of biochemicals that achieved statistical significance ST:STUDY_SUMMARY (p≤0.05), as well as those approaching significance (0.05<p<0.10), is shown ST:STUDY_SUMMARY below. ST:INSTITUTE Baylor College of Medicine ST:LAST_NAME Xu ST:FIRST_NAME Weiyi ST:ADDRESS One Baylor Plaza, Houston, TX, 77030-3498, USA ST:EMAIL weiyi.xu@bcm.edu ST:PHONE 8322755836 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - WASH-02126 Treatment:Heart tissue vehicle with sham surgery Sample Name=Vehicle Sham SUBJECT_SAMPLE_FACTORS - WASH-02127 Treatment:Heart tissue vehicle with sham surgery Sample Name=Vehicle Sham SUBJECT_SAMPLE_FACTORS - WASH-02128 Treatment:Heart tissue vehicle with sham surgery Sample Name=Vehicle Sham SUBJECT_SAMPLE_FACTORS - WASH-02129 Treatment:Heart tissue vehicle with sham surgery Sample Name=Vehicle Sham SUBJECT_SAMPLE_FACTORS - WASH-02130 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02131 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02132 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02133 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02134 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02135 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02136 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02137 Treatment:Heart tissue vehicle with TAC surgery Sample Name=Vehicle TAC SUBJECT_SAMPLE_FACTORS - WASH-02116 Treatment:Heart tissue SLU915 with sham surgery Sample Name=SLU915 Sham SUBJECT_SAMPLE_FACTORS - WASH-02117 Treatment:Heart tissue SLU915 with sham surgery Sample Name=SLU915 Sham SUBJECT_SAMPLE_FACTORS - WASH-02118 Treatment:Heart tissue SLU915 with sham surgery Sample Name=SLU915 Sham SUBJECT_SAMPLE_FACTORS - WASH-02119 Treatment:Heart tissue SLU915 with sham surgery Sample Name=SLU915 Sham SUBJECT_SAMPLE_FACTORS - WASH-02121 Treatment:Heart tissue SLU915 with TAC surgery Sample Name=SLU915 TAC SUBJECT_SAMPLE_FACTORS - WASH-02122 Treatment:Heart tissue SLU915 with TAC surgery Sample Name=SLU915 TAC SUBJECT_SAMPLE_FACTORS - WASH-02123 Treatment:Heart tissue SLU915 with TAC surgery Sample Name=SLU915 TAC SUBJECT_SAMPLE_FACTORS - WASH-02125 Treatment:Heart tissue SLU915 with TAC surgery Sample Name=SLU915 TAC SUBJECT_SAMPLE_FACTORS - WASH-02120 Treatment:Heart tissue SLU915 with TAC surgery Sample Name=SLU915 TAC #COLLECTION CO:COLLECTION_SUMMARY Heart tissue were freshly isolated from experimental mice and then flash-frozen CO:COLLECTION_SUMMARY in liquid N2 CO:SAMPLE_TYPE Heart #TREATMENT TR:TREATMENT_SUMMARY Mice were subjected to 6-week Sham or Transverse aortic constriction (TAC) TR:TREATMENT_SUMMARY surgery, and treated with vehicle or SLU-PP-915 (10% Cremophor-10% DMSO-80% PBS) TR:TREATMENT_SUMMARY twice a day at ZT0 and ZT12 at the dose of 25mg/kg. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared using the automated MicroLab STAR® system from Hamilton SP:SAMPLEPREP_SUMMARY Company. Several recovery standards were added prior to the first step in the SP:SAMPLEPREP_SUMMARY extraction process for QC purposes. To remove protein, dissociate small SP:SAMPLEPREP_SUMMARY molecules bound to protein or trapped in the precipitated protein matrix, and to SP:SAMPLEPREP_SUMMARY recover chemically diverse metabolites, proteins were precipitated with methanol SP:SAMPLEPREP_SUMMARY under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by SP:SAMPLEPREP_SUMMARY centrifugation. The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample was reserved for backup. Samples were placed briefly on SP:SAMPLEPREP_SUMMARY a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were SP:SAMPLEPREP_SUMMARY stored overnight under nitrogen before preparation for analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME SLU_Heart_Metabolomics_method.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY High pH (LC/MS Neg) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - CH:METHODS_FILENAME SLU_Heart_Metabolomics_method.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE SLU_Heart_Metabolomics_method.pdf #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 log transformed data MS_METABOLITE_DATA_START Samples WASH-02116 WASH-02117 WASH-02118 WASH-02119 WASH-02120 WASH-02121 WASH-02122 WASH-02123 WASH-02125 WASH-02126 WASH-02127 WASH-02128 WASH-02129 WASH-02130 WASH-02131 WASH-02132 WASH-02133 WASH-02134 WASH-02135 WASH-02136 WASH-02137 Factors Treatment:Heart tissue SLU915 with sham surgery Treatment:Heart tissue SLU915 with sham surgery Treatment:Heart tissue SLU915 with sham surgery Treatment:Heart tissue SLU915 with sham surgery Treatment:Heart tissue SLU915 with TAC surgery Treatment:Heart tissue SLU915 with TAC surgery Treatment:Heart tissue SLU915 with TAC surgery Treatment:Heart tissue SLU915 with TAC surgery Treatment:Heart tissue SLU915 with TAC surgery Treatment:Heart tissue vehicle with sham surgery Treatment:Heart tissue vehicle with sham surgery Treatment:Heart tissue vehicle with sham surgery Treatment:Heart tissue vehicle with sham surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery Treatment:Heart tissue vehicle with TAC surgery (14 or 15)-methylpalmitate (a17:0 or i17:0) -0.145974125 0 0.139748897 -0.667336928 -0.968269038 -0.097794117 -0.256907055 0.060156804 -0.921115119 0.263994396 -1.557206316 0.143527254 0.062039074 0.132147567 0.124508066 0.271054774 -0.618386415 -0.148498013 0.104022811 -1.34377086 -0.024460191 (16 or 17)-methylstearate (a19:0 or i19:0) 0.044858992 0.266201298 0.400643763 -0.896213927 -1.223313615 -0.255257727 -0.138844505 0.562703386 -1.020193022 0.262284008 -1.889389571 -0.044212026 0 0.502080033 0.06709948 0.452863318 -1.002754717 -0.333620915 0.415221044 -1.69160648 0.225451725 (2 or 3)-decenoate (10:1n7 or n8) -0.516235744 -0.857184664 -0.509325158 -0.857184664 -0.857184664 -0.857184664 -0.323641658 -0.77629674 -0.857184664 1.243515089 0.794475554 0.120353779 -0.234412579 0.117949619 0.006171649 0.579262041 -0.006209975 -0.28504001 -0.25837183 0.698918066 0.187723554 1,2,3-benzenetriol sulfate (2) -0.893812984 1.237097405 1.79484683 -0.893812984 0.989415764 0.688830575 -0.893812984 -0.173955352 -0.893812984 -0.893812984 -0.7821957 -0.893812984 -0.893812984 -0.893812984 -0.046189852 -0.893812984 -0.893812984 0.17618954 -0.893812984 -0.893812984 -0.893812984 1,5-anhydroglucitol (1,5-AG) 0.102911021 0.197379902 0.222141502 0.011683543 0.036584617 0.038669155 0.182165034 0.152548214 0.064742836 -0.135179654 -0.035142638 0.068641392 -0.230635261 0 0.069571832 -0.010424399 -0.294596529 -0.001971364 -0.101928556 0.208041852 -0.156895722 10-heptadecenoate (17:1n7) -0.12293274 0.329853395 0.391635935 -0.608365669 -0.453519353 0.440226364 0.127268464 0.775439361 -0.752502471 0.42328754 -1.377820011 0.03293908 -0.081880731 0.444520825 0.459593787 0.584884206 -0.606854271 -0.192482244 0.376086167 -1.395759773 0.081918439 10-nonadecenoate (19:1n9) -0.190415752 0.355521559 0.376380898 -1.112705843 -1.468308024 0.216139521 0 0.596666985 -1.323290822 0.43920445 -1.922741419 0.200428311 0.021054274 0.582600892 -0.326753796 0.255740241 -1.041231362 -0.550789184 0.274106038 -1.935056928 0.050282197 12,13-DiHOME 0.628087653 -0.437436973 0.765374664 0.240792985 0.754225646 -0.684040215 -0.754998594 -1.080350975 0 0.465659121 0.052617633 -1.080350975 -0.436246049 0.403220768 -0.457182453 0.085942255 -0.749907235 -0.097234908 -0.492078896 -1.080350975 0.065550378 12-HETE -0.327392901 -0.028088587 0.449700474 -0.254374396 -0.376978711 -0.927335697 -1.077275807 0.290371069 -0.579183605 0.678068696 -0.814381131 0.446946122 0.874710347 1.278011824 1.292531898 0.411593195 -1.064789025 0.060819787 -0.370374286 -0.755815163 0 12-HHTrE 0.028119556 -0.182962336 -0.014518906 -0.83664608 -0.30132163 -0.636615321 -0.533000735 -0.469160163 -0.694510072 0.02338213 -0.078549004 0.180567929 0.491690292 0.631782192 0.450418045 -0.290201443 -0.169395141 0.166851434 0 -1.087744476 -0.154834647 13-HODE + 9-HODE 0.032998962 -0.158720029 0.06171852 -1.439424207 -0.451021477 0.002752291 -0.180339454 0 -0.923069726 0.279366867 -0.535425776 -0.039608917 0.253836118 0.186453654 0.144143941 -0.06876245 -0.500853911 -0.023494301 -0.371564838 -0.502067645 -0.055936312 16-hydroxypalmitate -0.970458902 -0.265993291 0 -0.174672257 -0.353081251 -0.236414415 -0.207700318 -0.668165606 -0.090926433 0.395635002 0.220561575 0.159293752 0.229285729 0.14968734 0.271408723 0.320065499 -0.537301442 0.090119952 0.072186874 -0.347640955 0.123961331 18-methylnonadecanoate (i20:0) 0.268617267 -0.09668272 0.416362968 -0.456604784 -1.379658843 -0.519976831 0.16794104 0.309450562 -0.714153278 0.443209131 -1.632682827 -0.03948131 0 0.274697895 -0.122959409 0.254927128 -1.150446869 -0.12197849 0.225327881 -1.653633064 0.040475503 1-arachidonoyl-GPA (20:4) 0.304658001 0.931273585 1.05285395 -0.820850219 -1.320575928 1.204412154 0.798241161 1.320831955 -1.396922802 0.687478046 -2.194051033 0.315271624 0.586905968 0.966405645 -0.057031206 0.463583649 -0.972114851 0.574291389 0.560685887 -1.834049901 0.085275026 1-arachidonoyl-GPC (20:4n6)* 0.082030063 0.674229429 0.469211821 0.002990883 -0.368858271 0.29638825 0.222051232 0.918201474 -0.564875144 0.041971059 -1.040465328 -0.558444798 0.590736148 0.605333149 -0.022110073 0.272196696 -0.757392715 -0.191144743 0.353829797 -0.764975872 0.138804947 1-arachidonoyl-GPE (20:4n6)* 0 0.404493849 0.382645323 -0.419077706 -0.788549945 0.373046385 0.396912619 0.503666258 -0.400524237 0.114542402 -1.684436669 -0.233952335 0.275078621 0.533576176 0.087980142 0.089016844 -0.753157325 0.033953689 0.324986793 -1.427239513 0.002540968 1-arachidonoyl-GPI (20:4)* 0.083732251 0.563163463 0.589175477 -0.251740988 -0.893299944 0.594547836 0.09919433 0.600439537 -0.412762391 0 -1.71323143 0.147800828 0.455894539 0.549330507 0.126356398 0.166498224 -1.026108135 -0.075916018 0.35791577 -1.660712367 0.051538255 1-arachidonylglycerol (20:4) 0.066044538 0.30041243 0.233079412 -0.275383956 -0.759749054 0.471233433 0.244797589 0.458550599 -0.413408996 0.105427367 -1.764119184 0.317596584 0.732998294 0.161782276 0.236610285 0.406753529 -0.105810585 0.232746361 0.265424166 -1.705668555 0.171806589 1-carboxyethylisoleucine 0.098950074 -0.261322085 -0.79279428 -0.200152113 0.075019089 -0.258414643 0.158275318 0.167967983 0.264047363 0.725872885 -0.142820412 -0.22235902 -0.224210317 0.10800605 0.306808 0.677444022 -0.493037862 0.65407081 0.845767912 0.245875322 0.483665674 1-carboxyethylleucine -0.251760967 -0.354964107 -0.278928024 -0.730268816 0.069036036 -0.257817459 0.029752937 -0.154775905 -0.003673604 -0.018168789 -0.087754506 -0.545521243 -0.334056607 0.043977503 0.602309463 0.194781348 -0.613758618 0.773022656 0.205657435 0.198352383 0.331691468 1-carboxyethylphenylalanine -0.713172051 -0.03611481 -0.530189326 -0.898434821 -0.082717678 -0.308326662 -0.246562737 -0.330308051 0.018617364 0.003984857 -0.05259019 -0.563265907 -0.040358854 0 0.499696131 0.157470771 -0.147544152 0.663458448 0.199859784 0.17624505 0.32425122 1-carboxyethyltyrosine -0.756432118 0.213689241 -0.620933036 -1.348494555 -0.322043847 -0.31237799 -0.866818195 -0.339152432 -0.21263136 -0.098376688 0.142138691 -0.492802263 0.454550291 -0.106557443 0.21047481 -0.420794764 0.030153234 0.552192942 0.061186443 -0.212140995 0.362130227 1-carboxyethylvaline -0.328257356 -0.304970029 -0.793125697 -0.806504635 0 -0.50915342 0.048572804 -0.190438836 0.093055201 0.580252651 0.046056034 -0.192650947 -0.257668863 -0.019992025 0.477163667 0.421589188 -0.148475089 0.56444766 0.482623952 0.392521198 0.297658423 1-dihomo-linolenylglycerol (20:3) 0.459115069 0.426445491 0.932245908 -0.304259604 -0.630140335 0.889528997 0.758565814 0.855990805 -0.045782386 0.677411083 -2.257347249 0.671936937 0.624280544 0 -0.294428058 0.564716277 -0.553906016 0.248256913 0.438325506 -1.911638325 0.276765275 1-dihomo-linoleoylglycerol (20:2) 0.741229862 0.324409044 1.091035496 -1.214203329 -1.391418798 1.200620218 0.89271231 0.173308331 0.40777382 0.8128621 -2.481147075 0.875512211 -0.368395034 -1.209550008 -0.604509851 0 -0.59492633 0.398346657 0.002355815 -1.689366838 -0.278244887 1-eicosapentaenoylglycerol (20:5)* -0.164168319 0.300164547 0.0167014 -0.983700072 -0.643097224 0.393110149 -0.06246943 0.112907991 -0.434083827 0.373225974 -2.074400604 0.519728437 0.245594262 0.483762358 0.28957358 0.799863022 0.187037052 -0.016985081 0.679672885 -2.233802044 0.832553945 1-heptadecenoylglycerol (17:1)* 0 0.106666912 0.787532094 -1.15907833 -0.899835799 0.939459889 0.543759138 0.661606362 -0.299844528 0.805337782 -2.102035412 0.664501239 -0.281795228 0.106752637 -0.046769769 0.137043352 -1.009307779 0.426646982 0.038269309 -2.22671195 -0.121753462 1-linolenoylglycerol (18:3) 0.146970354 0.723053192 0.906041954 -1.135068952 -0.278972627 0.758168547 0.366534032 0.54672086 -0.437218757 0.252038623 -2.388480881 -0.061388588 0.495805825 0.061404086 0 0.563683798 -0.396261783 0.028504629 0.412318664 -2.009939012 0.120764152 1-linoleoylglycerol (18:2) 0.375958462 0.34816992 0.708176123 -0.37700694 -0.513375092 0.900026285 0.518305546 0.691914004 0.033788511 0.700270497 -1.797351351 0.382570953 0.470151491 0.094333177 -0.074232549 0.377927727 -0.533776628 0.214088152 0.071131165 -1.585393172 -0.021984776 1-linoleoyl-GPG (18:2)* 0.410703515 0.890788901 1.45640591 0.157789946 0.009818749 0.985819784 0.520137461 0.918737647 0 0.283343038 -0.825710282 -0.690835236 0.306254285 0.954544858 0.026383511 0.263192179 -2.068962661 -0.143920586 0.351543019 -0.473986193 -0.092882856 1-linoleoyl-GPI (18:2)* 0.149054527 0.551670538 0.85571911 -0.088375889 -0.683115163 0.607986134 0.047554084 0.818019566 -0.279631343 0.087681587 -1.72560693 0.05748222 0.380775576 0.591419436 0 0.245279808 -1.202510086 -0.213167175 0.382673155 -1.26059609 0.065396193 1-margaroylglycerol (17:0) -0.167391997 0.736714308 0.78797252 -0.953885372 -0.53300492 0.21599143 -0.126097261 0.354245648 -0.842038172 0.006163555 -1.712089633 0.243943671 0.613803502 -0.027477173 0.383162789 0.651575136 0.301155847 -0.067369182 0.325838002 -1.712089633 0.123967133 1-meadoylglycerol (20:3n9)* -2.268945029 -0.206078847 -0.495232137 0.130403597 -0.149995446 1.253401483 -0.98483711 1.276471204 0.268941911 0.268362719 -1.688181985 -2.268945029 0.842609842 0.572802862 0.739882952 1.089263981 -0.764726521 -1.035176334 0.966148481 -1.525577426 0.520526105 1-methyl-5-imidazolelactate 0.051617182 0.163086499 -0.705154676 -0.1696094 -0.139673113 0.050957275 -0.30593713 -0.236568241 0.324306355 0.367906129 0.555939716 0.207226244 -0.705154676 0.00283463 -0.705154676 -0.705154676 -0.705154676 -0.705154676 -0.127674038 0.190741847 -0.002842688 1-myristoylglycerol (14:0) 0.233448692 0.79084413 0.459787825 -0.816651617 -0.670939704 0.550426918 0.051926635 0.658408567 -0.556065963 0.484227747 -1.933522254 0.181624509 0.937504743 0.308040289 0.077974088 0.765210489 -0.307071898 0.033893314 0.581708784 -1.819205635 0.349239309 1-oleoylglycerol (18:1) -0.047687198 0.930654138 0.59778782 -0.053076672 0.175210568 0.80796443 0.288584124 0.931874282 -0.378842592 0.390477248 -1.138818054 -0.080725432 0.686805744 0 0.112176375 0.842432765 0.041180125 -0.32756685 0.516438873 -1.464050561 0.298057846 1-oleoyl-GPG (18:1)* 0.479387231 0.718475587 0.783671068 0 -0.205899893 0.810314068 0.655136987 0.798037202 -0.160430745 0.447632504 -1.338317012 -0.269374531 0.406994324 0.765900672 0.287573379 0.204075809 -1.037751016 0.433299307 0.650509675 -0.994445029 0.180672497 1-oleoyl-GPI (18:1) 0.597575248 0.732760163 0.887607954 -0.19971755 -0.918142177 0.730737226 -0.05560383 0.740449131 -0.481078507 -0.11408139 -2.283898207 0.094132764 0.213312547 1.048296056 -0.076006184 -0.109746551 -1.063504032 -0.322351441 0.157421956 -2.046258146 0.126247873 1-palmitoleoylglycerol (16:1)* 0.160930879 0.672977998 0.425146189 -0.088260079 -0.028153226 0.907352854 0.109915156 0.781891064 -0.246782657 0.332345254 -1.434600076 0.136153162 0.835093956 0.584350542 0.277464876 0.803317467 0.030863207 0 0.675653419 -1.452016124 0.488839203 1-palmitoylglycerol (16:0) -0.090496298 0.350917979 0.431737482 -0.346760192 -0.363998155 0.384570146 0.013374221 0.443924105 -0.553348656 0.450224624 -1.430811453 0.460855057 0.432929513 0.066237819 0.330371378 0.439289268 -0.222351736 -0.054734712 0.488530334 -1.376646865 0.308319755 1-palmitoyl-GPA (16:0) 0.794367553 0.618400147 1.304752162 0 -0.271893762 0.789134234 0.880934278 1.182877582 -0.011471678 1.221279607 -0.461746436 0.40785306 0.965080539 1.144729793 0.176297368 0.813004935 -0.368157363 0.435856825 -1.937833596 -0.042029427 0.390606496 1-palmitoyl-GPI (16:0) 0.133196851 0.03656529 0.637689461 -0.521552027 -1.062390065 0.328235648 0.005452722 0.579242469 -1.005298105 0.170552917 -2.254298652 0.178695618 0.532234005 0.802313818 0.022440221 -0.175532962 -1.006834868 0 -0.012852393 -2.254176135 -0.069594952 1-pentadecanoylglycerol (15:0) -0.025406109 -0.052771583 0.258732422 -0.414265742 -0.698443499 0.37770295 0.033854211 0.291212449 -0.156129692 0.27193838 -1.502524091 0.370064648 0.119012496 0.261641242 0.298257984 0.274904808 -0.464474148 0.150431958 0 -1.525244417 0.075378827 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 0.19341559 0.298104323 0.074767807 0.224411467 0.415252902 0 0.00301683 0.287530011 0.175787712 -0.331592396 0.239039043 -0.203454186 0.485172433 0.124701404 0.221478068 -0.236034945 -0.52972878 -0.159181516 -0.03592449 0.055540687 0.248040631 2,4-di-tert-butylphenol 1.030997909 1.528333529 1.373947776 0.335690867 -0.331400351 0.453346592 0.599962349 1.081156928 0 0.526796795 -0.770788131 0.20418326 0.452167453 0.708436561 0.636036114 0.961261197 -1.046433516 -0.554678854 -0.766047336 -1.176939032 0.104443906 2,8-quinolinediol sulfate 1.025369231 0.726451571 0.913743901 1.432285297 0.999868198 -0.384253192 1.405067754 1.659057105 1.108655149 0.546546115 -0.646927286 0 0.28421991 -1.835598028 -1.835598028 -1.835598028 -1.835598028 -1.835598028 -1.835598028 -0.266960555 0.274347719 2-amino-p-cresol sulfate -0.466299313 -0.899593677 -0.043930532 -0.899593677 -0.078628545 -0.138624629 -0.40755385 -0.205809152 -0.320865833 0.255215261 -0.11255105 0.021119168 -0.899593677 -0.899593677 0.343765038 -0.899593677 -0.899593677 0.03620136 0.263679975 0.606481677 1.189431719 2-aminophenol sulfate 0.972868181 -0.707473866 1.299568349 -0.081129896 -0.174863589 -0.608629403 0.532598981 0.021646821 -0.1008797 -0.684962143 -0.179960567 0.422465187 0.895738015 -0.399945012 0.814303108 -0.423768407 -0.801853101 1.021106543 -0.495681813 -0.701443229 0.224389937 2-arachidonoylglycerol (20:4) -0.135192386 0.365188428 0.370728201 -0.461108238 -0.735533598 0.231185006 -0.034125402 0.427298857 -0.843536316 0.06829458 -1.961454947 0.098315235 0.400328897 0.007725973 0.312085954 0.470320584 -0.056987106 0.222170413 0.213509849 -1.77656794 0.172443465 2'-deoxyadenosine 5'-monophosphate 0.105946779 0.052825391 0.028856613 0.059323646 0.081493212 0.283118077 0.323399163 0.205544074 0.244410485 -0.163672325 -0.101953659 0.034762743 -0.282333639 -0.18942537 0.420861504 -0.032082311 -0.665090804 0.307694084 0 0.185042275 0.127235277 2'-deoxyguanosine -0.084995057 0.229037488 -0.106562364 -0.106994783 -0.049128352 -0.092731394 -0.4232459 -0.157612437 0.020431944 0.003059378 0.096507305 -0.527509705 0.15496914 -0.40591993 -0.527509705 -0.276019315 -0.527509705 -0.078938906 -0.527509705 0.191396218 -0.41688013 2'-deoxyinosine -0.218633646 -0.239669382 -0.042021071 -0.227428955 0.090393111 -0.298834822 0.001095458 -0.12353547 -0.03969206 -0.017748653 -0.159788531 -0.314284575 0 -0.316822178 0.53192338 -0.11749585 -0.383481193 0.693856954 0.191692428 0.215502228 0.051193852 2'-deoxyuridine 0.351754548 0.060851139 0.515886923 0.055541065 0.272261104 0.520977123 0.043307696 0.397134626 0.242955844 0.37377942 -0.146725222 0.0550551 0.002335975 -0.63943267 0 0.039951342 -0.188049288 0.239484768 -0.500525776 0.467910173 -0.015866315 2-dihomo-linoleoylglycerol (20:2)* 0.211401316 0.726656904 0.994489688 -0.106293854 -0.456520514 0.55416016 0.531446754 0.82142927 -0.392183759 0.263261474 -1.487309023 -0.017127788 0.581637991 -0.008980091 0 0.748839019 -0.144627639 0.092137451 0.16741163 -1.183698739 0.077235935 2-docosahexaenoylglycerol (22:6)* 0.061331401 0.645628754 0.591867462 -0.277479287 -0.575946102 0.24509265 -0.160188494 0.518600144 -0.862530769 0.413841665 -1.82189118 0.485424728 0.437619769 0.073954804 0.419906272 0.831816424 0.047142319 -0.067862029 0.450147323 -1.678897107 0.384809414 2-heptadecenoylglycerol (17:1)* 0.144358512 0.368091287 0.765018979 -0.855936354 -0.329888736 0.883790625 0.502025679 0.66901092 0 0.614903961 -1.57893433 0.179960654 0.080355668 0.215629679 0.186206455 0.627701073 -0.537159181 0.144199894 0.01243037 -1.563050518 -0.041094734 2-hydroxyarachidate* -0.329373592 0.062567962 -1.500479297 -0.702301084 -1.500479297 -0.608960081 -1.500479297 0.357878045 -1.215876631 0.198027338 -1.284325653 0.184286134 0.839355413 1.058236257 0.516954314 0.44895779 -0.37964411 -0.127822734 0.611000604 -0.660156834 0.40491408 2-hydroxydecanoate 0.08947141 0.724406588 -0.063930589 -0.161155219 -0.465718166 -0.384565233 0.020145393 -0.695937957 -0.191872618 0.757822746 0.486985327 0.504047345 0.605337122 0.331508075 0.712342033 0.318216028 -0.50489874 -0.097510449 0.381269573 0.522620802 0.38410652 2-hydroxyoctanoate 0.228683979 -0.075289439 -0.26918172 0.234738904 -0.150140307 -0.385747451 0.145638641 0.142069932 0.11794186 0.496725889 0.474377057 0.222551447 0.711438459 0.352908856 0.667202059 0.28059621 -0.193553185 0.177036137 0 0.661017662 0.441843928 2-hydroxypalmitate -0.143973795 0.158798908 0 -0.826123157 -1.127139231 -0.074342995 -0.274813736 0.374832999 -1.14255732 0.566341967 -1.120942009 0.456572476 0.592674252 0.869374711 0.624757691 0.527695905 -0.284488168 0.199607417 0.06060821 -1.124660438 0.085734217 2-hydroxystearate -0.228113376 -0.162613693 0.054402716 -0.250910202 -0.912530739 -0.35373933 -0.400720183 0.194738668 -1.059844512 0.78983836 -0.952762911 0.690879748 0.727320371 0.788956674 0.437117859 0.23151179 -0.295389248 0.325466234 -0.024553885 -0.969492637 -0.117884826 2-linoleoylglycerol (18:2) 0.192575176 0.541900028 0.798156006 -0.376384368 -0.150392787 0.645412021 0.240794771 0.666540973 -0.356224021 0.405712361 -1.67332444 -0.095976386 0.285598355 0.029005464 0.050450075 0.498709882 -0.376997893 0.122851051 0.069847025 -1.312122318 0.043829623 2-myristoylglycerol (14:0) 0.64618313 1.153876466 0.689141518 -0.309326772 -0.138713632 0.985475291 0.253745568 1.058594493 0 0.386938985 -1.083086827 0.279516596 0.92370798 0.503990332 0.398039886 0.981353094 -0.03740997 0.194459631 0.771532599 -1.227257259 0.577947034 2-oleoylglycerol (18:1) 0.25493355 0.729636945 0.926793666 -0.359986355 0 0.829074741 0.425578529 0.828907727 -0.097126127 0.362526228 -1.641747554 0.026331512 0.185583971 -0.165233778 0.076205193 0.503883107 -0.418640534 0.03937625 0.2499076 -1.530800148 0.082315038 2'-O-methyluridine 0.376810556 0.254571407 -0.143767378 -0.221694534 0.396921379 -0.180109649 0.134606509 0.118323316 -0.018663726 0.030501185 -0.251543375 0.051215389 -0.039666913 -0.177204438 0.27213071 0.018321764 -0.31790796 0.454774036 0.256012927 0.228968802 0.292735941 2-oxindole-3-acetate -0.766059771 -0.736066703 -0.515087069 -1.581413112 -1.17003628 -1.581413112 -0.77916225 -1.581413112 -0.046932201 -1.581413112 0.086878586 -0.699889906 -1.351694651 0.646106305 0.685016625 0.686116814 0.819681703 1.310521749 0.627934506 0.236672316 0.389705916 2-palmitoleoylglycerol (16:1)* 0.455422497 1.2183484 1.023028044 -0.548140906 0.215211081 1.366404167 0.485923304 1.048127871 0 0.458192725 -1.917687167 -0.156558029 0.712485297 0.576844581 0.381118945 1.14010554 -0.033424046 0.16268216 0.745653203 -1.85980238 0.628904152 2-palmitoylglycerol (16:0) 0.246856788 0.695828396 1.069331672 -0.741542244 -0.34843743 1.044684425 0.313220715 0.77317375 -0.467446372 0.645445989 -1.994242004 0.360229783 0.420393883 -0.022968526 -0.054284977 0.483371194 -0.588517181 0.376397878 0.171865912 -1.893561976 0.134229663 2-palmitoyl-GPC (16:0)* 0.290365309 0.683112371 0.595698964 -0.277880711 -0.664798334 0.464303567 -0.001874715 1.054880416 -0.649205622 0.158129127 -1.250396247 0.066806839 0.734565009 1.255919842 0.392002349 0.567201178 -0.604424689 0.000712797 0.50863807 -1.091035122 0.337662142 2-stearoyl-GPE (18:0)* 0.004295951 0.457873722 0.469937048 -0.713953129 -0.867562232 0.298855446 0.318158649 0.327848383 -0.378842925 0.829449085 -1.975359889 0 0.009252353 0.619554335 -0.1256901 0.106803017 -0.690602127 0.231618654 0.56580352 -1.634574796 0.018865904 3-(3-hydroxyphenyl)propionate sulfate -0.034988361 -1.217340326 0.258030024 -1.217340326 -0.804871586 2.051026123 -0.528250849 0.033805448 3.184083972 -1.080840307 -0.3116316 -0.144782022 -0.218144449 -0.639540064 0.94875941 -0.473503429 0.569921008 0.40924125 -0.134266601 -0.220791884 1.008528373 3-(4-hydroxyphenyl)lactate -0.168313725 0.652276653 -0.346937216 -0.297519732 0.068408633 0.137727725 -0.444460616 -0.135624074 0.145947354 0.080813979 0.179336595 -0.147273485 0.806884903 -0.063568545 0.250860144 -0.27167369 0.133157645 -0.36684789 -0.260975804 -0.211904826 0.088974208 3,5-dichloro-2,6-dihydroxybenzoic acid 0.168986404 0.575547383 0.838983408 -0.203468432 0.222472519 0.470939075 0.389220077 0.940697775 -0.300757761 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 -1.509354969 3-bromo-5-chloro-2,6-dihydroxybenzoic acid* 0.307389308 0.637025189 0.892337547 -0.080478012 0.074480939 0.503103362 0.269172621 0.814262812 -0.196085452 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 -1.687350982 3'-dephospho-acetyl-CoA 0.071380637 -0.570736599 0.544915253 -0.928205388 0.300006365 0 -0.358733881 -0.565658301 -0.392110518 -0.299874849 0.487481464 0.240866678 -0.400649802 -0.299593968 0.727792449 0.840271394 -0.190987819 0.433033966 0.2526232 0.465007417 0.160974831 3'-dephospho-CoA-glutathione* 0.206163417 -0.158627975 -0.095199598 -0.161904443 -0.372047389 0.12070921 -0.283368186 -0.01202722 -0.063751885 -0.267334974 -0.037852032 0.324236913 -0.088014697 -0.269939011 0.142911682 0.035418886 -0.409237518 0.015941518 -0.082155677 0.034081843 0.021651782 3'-dephosphocoenzyme A 0.285839158 -0.090816419 0.821099526 0.342961045 0.403783406 0.398721262 0 -0.448919098 0.15729082 0.176239382 0.54034934 0.401115482 -0.534987638 -0.388955295 -0.147283089 0.303465187 -0.473374645 0.005340361 -0.189055912 0.504949661 0.170742758 3-hydroxydecanoate -0.311642586 -0.743805788 -0.225747031 -0.693458991 -0.370059994 -0.513886005 -0.155308369 -0.349337133 -0.351177104 1.910044354 0.883866139 0.270863294 0.250241611 0.741897682 0.520283724 1.118444988 -0.148871906 0 0.203130845 1.138285421 0.824555438 3-hydroxyhexanoate -1.037273004 -1.037273004 -1.037273004 -1.037273004 -1.037273004 -1.037273004 -1.037273004 -1.037273004 -1.037273004 0.888721866 -0.293841633 -1.037273004 -1.037273004 -1.037273004 -0.079960873 -0.324853458 -1.037273004 -1.037273004 -0.495843328 0.275968934 0 3-hydroxylaurate -0.350011146 -0.860141294 -0.333688116 -0.872105177 -0.459812277 -0.604448227 -0.10003863 -0.443223028 -0.556934738 1.82915197 1.071009562 0.478422382 0.282659065 0.635271083 0.266370248 1.314268733 0 -0.074661559 0.389914272 1.098530916 0.968178967 3-hydroxymyristate -0.145718512 -0.35979929 -0.237797051 -0.994583779 -0.642369904 -0.480656837 0 -0.317468451 -0.849140674 1.632343403 0.319076085 0.457439761 0.683464199 0.60414148 0.422765911 1.290023594 -0.017362787 -0.600062982 0.567694145 0.453767503 0.91591153 3-hydroxyoctanoate -0.423343324 -0.697543175 -0.460655952 -0.833585736 -0.582257537 -0.858419923 0 -0.441125186 -0.396198067 2.003386383 0.772324479 0.081177191 0.053702319 0.519362955 0.77556206 0.925329314 -0.124357716 -0.19023579 0.022924912 1.115810804 0.886267532 3-hydroxyoleate* -0.828778636 -0.320810584 -0.229526261 -1.335288358 -1.067922907 -0.45556945 -0.338112949 0.050471726 -1.401016145 1.206860387 -0.609843626 0.020362104 -0.109753591 0.412600582 0.455847272 0.90548781 0 0.202596107 0.347698875 -0.28979757 0.696566392 3-hydroxypalmitate -0.635798099 -0.211532853 0.083131307 -1.437564406 -1.314516787 -0.521427414 -0.019344534 0.0339517 -1.596728271 1.261845331 -1.015226105 0 0.364079717 0.731410192 -0.004223244 0.957045244 -0.170882574 0.001054494 0.312842675 -0.607211275 0.654905766 3-hydroxystearate -0.571392968 -0.603705192 -0.280450759 -1.09978416 -1.154175166 -0.901317802 -0.615600156 -0.455099705 -1.357413989 0.344049962 -1.017713431 0.073493953 0.473785329 0.192021393 0.210900862 0.078066785 -0.484757029 0 -0.020915081 -0.646297485 0.076091918 3-hydroxytridecanoate 0.081632815 -0.060400761 0 -0.616539591 -0.590574121 0.230498769 0.150083726 0.313107042 -0.450175334 0.671178707 -0.110410031 0.292902297 -0.002106291 -0.25162551 0.53535293 0.271741096 -0.045400661 0.138197778 0.375886598 -0.395788464 -0.025999054 3-indoleglyoxylic acid -0.634778093 0.539574346 0.197036689 -0.634778093 -0.280132527 -0.307468881 -0.634778093 -0.422709926 -0.634778093 -0.634778093 -0.089804068 -0.634778093 -0.258456874 -0.634778093 0.473118165 -0.634778093 -0.569405505 -0.373922143 -0.634778093 -0.634778093 -0.488792895 3-indoxyl sulfate 0.365928863 -0.210436714 0.138922539 0.220572788 0.448010642 0.113676752 -0.148180634 -0.25275787 -0.146051766 0.333561417 -0.311310339 0.29351087 0.046118261 0 0.654648904 -0.468932119 -0.434451264 0.449007206 -0.150328814 -0.397390377 0.479910072 3-methylhistidine -0.275542385 0.204077294 -0.379621271 -0.078475586 0.156649167 0.376173185 0.17607067 0 0.251213208 0.263231774 0.432772496 0.371996953 0.244688949 0.079215785 0.231366983 0.042057481 -0.442797714 -0.193551799 0.042549191 0.055363667 0.202890305 3-phenylpropionate (hydrocinnamate) 0.500886416 -0.637289849 0.151512825 -0.472966581 -0.637289849 -0.637289849 0.386534721 0.156158741 -0.637289849 -0.637289849 -0.637289849 -0.343060239 2.074409304 -0.637289849 0 -0.637289849 -0.637289849 0.214788476 -0.135190102 -0.637289849 -0.637289849 3-phosphoglycerate 0.560275726 0.608295418 0.111138301 -0.214682355 0.524393879 1.026754316 0.22087837 0.258570913 0.323333165 0.014584264 -0.291040429 0.384372801 0.123404207 -0.500028038 0.191472541 -0.126925503 -0.212811365 0.354845454 -0.419192017 0 -0.099940286 4-chlorobenzoic acid 0.158292709 0.113974427 -0.320053596 -0.449963484 -0.01899536 0.138645811 -0.077769759 0.600705965 -0.27472233 0.287751429 -0.251292603 0.419432513 0.182330231 -0.333516779 0 -0.005214754 0.174840204 -0.072044591 -0.071047536 -0.266874288 -0.145859564 4-ethylcatechol sulfate 0.86949813 -0.496668295 0.500076118 3.15515E-05 -3.15525E-05 -0.172777528 0.260961237 0.497815537 0.509181463 -0.496668295 -0.496668295 -0.496668295 -0.496668295 -0.496668295 -0.35288922 -0.496668295 -0.496668295 -0.02346389 -0.496668295 -0.496668295 -0.239884537 4-HDoHE 0.247064909 0.7845955 0.522171895 -0.847691223 -0.857121886 0.542091663 0 1.209004781 -0.995799467 0.162844986 -1.54003239 0.372377447 0.305216233 0.361957116 0.227875127 0.117159681 -0.465079227 -0.348210675 0.026411014 -1.686912708 0.102537381 4-hydroxycinnamate -0.811973462 -0.599777326 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.811973462 -0.288242874 -0.811973462 -0.648486867 -0.811973462 -0.811973462 0.093431348 -0.282053101 4-hydroxyhippurate 0.291751581 0.040164074 -0.637554278 -0.220759198 0.162032866 -0.393870829 -0.526082537 0.193317643 -0.895477787 0.500425146 0.477652488 -0.389008243 -0.978516061 0.242036892 0.413451051 0.294508116 0.206454523 -0.553267771 0.12699876 0.44087537 0.747623585 4-hydroxynonenal 0.897787765 0.638586086 0.683236727 -1.468986414 -0.293044643 1.115012231 0.889343685 1.431123325 -0.472634513 -0.22669688 -1.444671157 0.01114296 0.146221776 0 0.141786415 -0.416338472 0.480120337 0.744800209 -0.068780756 -1.281948707 0.259096663 4-hydroxy-nonenal-glutathione 0.069603017 -0.102343588 0.085859969 -0.477130183 -0.316781793 0.33821584 0.145720051 0.318533833 -0.45209138 0.208699536 0 0.252824995 -0.202312009 -0.281138872 0.057839042 -0.051164298 -0.169030003 0.033776028 -0.225067534 0.010253131 -0.091977927 4-hydroxyphenylpyruvate -0.1735432 -0.550316545 -1.094303354 -1.094303354 -0.283115857 0.19984752 -1.094303354 -1.094303354 -0.028510398 -1.094303354 -1.094303354 -0.049973295 0.377334493 -1.094303354 0.146659765 -0.425536973 -0.944346602 0.000235808 0.139571649 -1.094303354 0.215681263 4-methylcatechol sulfate 0.947568962 -0.200190153 0.636390837 1.108351183 0.388343562 0.427414958 0.467943949 0.342983788 1.172413292 -0.434231044 -0.754658889 -0.494726948 0.641760891 -0.213519915 -0.241252223 -0.645004966 -2.047103325 -0.446841594 0 0.23124198 0.140404839 4-methylhexanoylglycine -0.4592362 -0.940074476 -0.940074476 -0.214843843 -0.940074476 -0.940074476 -0.293426537 0.056284231 -0.087985635 0.088244233 -0.940074476 -0.940074476 -0.940074476 -0.708243661 -0.075118716 0.209443412 0.189124895 0.061085979 -0.059642078 0.58316172 -0.168113174 4-vinylphenol sulfate -3.333938952 -3.333938952 -3.096659369 -3.333938952 -3.333938952 -3.333938952 -3.333938952 -3.333938952 -3.333938952 -0.006188416 -0.470451028 -0.47690399 -0.603220327 0.153459931 0.603156751 0.006150354 -0.293559124 0.51521305 0.364219206 0.386687821 0.580557519 5,6-dihydrouridine 0.032216626 0.210102377 -0.044756254 -0.279697128 0.267440173 0.162554585 0.044441812 0.39673159 0.194519166 0.151752577 0.071710732 -0.053668065 0 -0.09069707 0.589179265 0.201866023 -0.171741248 0.082431693 0.014477391 0.173526014 0.296958405 5-dodecenoate (12:1n7) 0.111595457 -0.55056132 -0.411063907 -0.311965861 -0.055774926 -0.003478168 -0.098449608 0.178901747 -0.08459421 1.151110042 0.378477764 0.488949145 1.096615973 0.677392524 0.439058507 0.498462108 0 -0.293200501 -0.773177207 0.693343572 0.399055065 5-KETE 0.476222706 1.013226426 0.709639715 -0.767210526 -0.809647842 0.90056081 0.728135048 1.712167553 -1.054548206 0.011562111 -1.60011442 0.039192005 0.05101353 0.031848052 -0.021198164 -0.090192806 -0.217997063 -0.084047848 0.353973545 -1.629113478 0.386638566 5-methyl-2'-deoxycytidine 0.073069665 0.051782485 -0.295238403 -0.50138523 -0.196513935 0 -0.50138523 0.014609709 -0.014673527 -0.50138523 -0.50138523 -0.226144404 -0.107719634 0.054281148 -0.50138523 -0.50138523 -0.50138523 0.018977175 -0.50138523 0.139231579 0.14796953 5-methyltetrahydrofolate (5MeTHF) -0.027571501 -0.414791354 0.278334997 -0.028797881 0.442386166 0.306573375 0.144836336 -0.024408729 0.348056643 0.166875073 0.224048764 0.129097299 0 -0.279302191 0.120727559 0.134959819 -0.850931573 0.084096156 0.581863278 -0.308700692 0.429761211 5-methyluridine (ribothymidine) -0.577528021 -0.598728106 -0.270855498 -0.313606212 0.301618282 -0.541031985 0.688583939 0.266802693 0.39903212 -0.689668916 -0.689668916 -0.689668916 -0.529237635 -0.689668916 1.127760151 -0.524428148 -0.510089323 0.907074324 0.386043075 0.401100095 0.093462623 5-oxoproline -0.121325014 0.061180361 -0.05081991 -0.104373664 0.093169335 0.000117649 -0.081388258 0.076148605 0.216168131 0.161805822 0.056796674 0.161893222 0.145764764 -0.04328856 0.130826719 0.166204602 -0.495243335 0.084315936 0.247351666 0.018975274 0.21162271 6-phosphogluconate 0.576449599 0.507738303 0.358427864 0.583659337 0.429139628 0.506368751 0.318887967 0.608398532 0.432465683 -0.045923731 0 0.455773313 -0.104195553 -0.012314145 0.14935614 0.138412952 -0.26599286 0.201067097 0.546673924 -0.318702005 0.116911857 7-ketodeoxycholate 0.293541548 -1.340282034 -0.566124713 0.58683442 -0.216150335 -0.241099304 0.074877836 -2.08049141 0.888360417 0 0.186564809 0.089306462 3.275080801 0.319882878 0.114832237 0.05553935 -0.878162576 1.175565427 -0.768003408 0.22920118 0.907726575 7-methylguanine -0.161478514 -0.113094479 -0.521554357 -0.032670782 0.149451293 0.158306401 0.129370157 0.173393467 0.252252427 -0.521554357 -0.173600731 -0.521554357 -0.0847775 -0.521554357 0.288233492 0.267949216 -0.521500155 0.193705463 0.038024926 0.031637085 0.124879205 9,10-DiHOME 0.458886798 -0.102837716 0.958423761 -0.173091894 0.853637885 0.121043057 -0.301558941 -0.759199522 -0.000225592 0.187488157 0 -0.41220151 -0.759199522 -0.006031915 -0.194095186 -0.759199522 -0.650394913 -0.212676458 -0.759199522 -0.759199522 -0.447477068 acetyl CoA 0.479032463 -0.275768348 0.702723396 -0.454022363 0.40642447 0.238172203 -0.031163688 -0.339066638 0 0.220072896 0.882948557 0.861380965 0.079033225 -0.17831466 0.818054688 1.041466618 0.197692344 0.722411656 -0.174852489 0.977289953 0.272870246 aconitate [cis or trans] -0.26537908 -0.631655295 -0.055254175 -0.650177979 -0.452316493 -0.689378161 -0.531632229 -0.591370722 -0.505841671 0.685114815 0.490932106 0.155973733 0.411670638 0.206115176 0.286582116 0.331380197 -0.500216671 0.14639189 0.030807646 0.311773084 0.124648369 adenosine 2'-monophosphate (2'-AMP) -0.180527985 -0.493317188 -0.493484368 -1.095478508 -1.095478508 -0.246592942 -1.095478508 -0.8555314 -1.095478508 -1.095478508 -1.095478508 -0.119875751 -1.095478508 -1.095478508 -1.095478508 -1.095478508 -1.095478508 -0.351948015 -0.355261655 -1.095478508 -1.095478508 adenosine 3',5'-cyclic monophosphate (cAMP) 0.167610634 -0.017852445 0.204923705 -0.206190704 -0.007410678 0.057709826 0.168700884 -0.182659645 -0.002992554 0.155551832 0.279528147 0.193995842 0 0.039174838 0.335407681 0.08325763 -0.685934892 0.437733464 0.130967182 0.175363758 0.021638252 adenosine 3',5'-diphosphate 0.400864399 0.252238409 0.143802792 0.314901432 -0.00607089 0.140791019 0.0044026 0.102458069 0.128768581 0.463486946 0.368455595 0.312667342 0.319748242 0.192512709 -0.350726011 0 -0.525518355 -0.578928475 0.040140685 -0.111003329 0.161466202 adenosine 5'-diphosphate (ADP) 0 0.092982212 0.086820849 -0.092570724 0.080875153 0.09798999 -0.100818184 0.079542725 -0.175164313 0.427779961 0.089319416 0.370450403 0.02407615 -0.072643545 0.121217463 0.168451816 0.085074327 0.123527952 0.00627111 0.217255132 -0.028447644 adenosine 5'-diphosphoribose (ADP-ribose) 0.246883083 0.241533758 0.741090842 0.069873316 0.436730346 0.408799245 0 0.105948272 -0.240501641 0.187718662 0.212909477 0.407987672 -0.008812704 -0.278235911 0.289973605 0.226473283 -0.33684785 -0.106478417 -0.122417714 0.462223676 0.318342183 adenylosuccinate -0.37147678 -0.199827241 -0.737961032 0 -1.017897782 -0.473930491 -0.478418671 -0.395033082 -0.267388308 1.136462623 0.180493328 -0.034471859 0.479884804 0.439215728 -0.112396977 -0.160666135 -0.604500558 0.41334748 -0.615914136 0.770320985 0.556508542 adrenate (22:4n6) 0.113931365 0.1620951 0.143214464 -0.244175825 -0.87720514 -0.053428461 0 0.248454214 -0.807494757 -0.036355062 -1.52366988 0.261061767 0.129453314 0.551300941 -0.176146515 0.118978382 -0.773385896 -0.435319631 0.157910982 -1.515269558 0.055608959 arachidate (20:0) 0.215523309 -0.06704827 0.673905272 -0.702677267 -1.47749779 -0.007810438 0.083076346 0.05881307 -0.802353938 0.561516522 -1.81812516 0.445474057 0.015792817 0.20536059 -0.414462242 0 -1.000388619 0.090339078 0.040413502 -1.897376355 -0.093219841 benzoate 0.192662455 0.555420504 -0.138745872 0.138046281 -0.041800243 0.058563556 0.095015521 -0.211033522 -0.282445764 1.065577344 0.951784488 0.773588356 0.443496224 -0.184353022 0.713046846 0.532307787 -0.555179777 -0.399965283 0.463757843 0.346848481 0.029981595 beta-citrylglutamate -0.143647758 -0.31518215 -0.362847422 0.027897975 -0.362847422 -0.362847422 -0.362847422 -0.362847422 -0.362847422 -0.362847422 -0.074059026 -0.362847422 0 -0.362847422 -0.004377009 -0.362847422 -0.362847422 0.457108195 -0.362847422 -0.362847422 -0.362847422 beta-muricholate 1.384444822 -0.726148127 -0.267948453 1.059072243 0.526922384 0.519700152 0 -0.756868112 0.980744531 0.186149094 0.515987668 0.37706468 3.396123793 0.52102242 0.328267113 -0.054121321 -0.740280186 0.526336742 0.099102619 0.738516715 1.039613871 biopterin -0.761322155 -0.761322155 -0.698251403 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 -0.761322155 butyrylglycine -0.310790139 -0.370695101 0 0.041574111 -0.098827522 -0.038824675 0.065041278 0.044796476 0.523206433 -0.815252295 -0.815252295 0.31143408 -0.815252295 -0.193359232 0.379580101 -0.432973338 0.355149251 0.193109221 -0.815252295 0.001650676 -0.235545276 caprate (10:0) 0.248116146 0.398510769 -0.092404099 0 -0.133115517 -0.19812298 0.186253765 -0.045886698 -0.222984399 0.889140031 0.696216156 0.861527057 0.698299371 -0.052524543 1.033523517 0.275720504 -0.373561759 -0.389687362 0.252510162 0.181262598 0.048299598 caproate (6:0) 0.33653703 0.089101296 0.256325117 -0.390488755 -0.853169905 0.462572417 0.32747638 0.799565999 -0.159667937 0.032812413 -0.43181634 0.13828826 0.00011527 -0.000115283 0.369392112 -0.228472375 0.194004658 -0.210493856 0.414918387 -0.309016513 0.140854689 caprylate (8:0) 0.470977835 0.677099703 0 0.490478629 -0.435033629 0.036074463 0.363251831 0.341312717 -0.152569114 0.50617982 0.312455588 0.843318027 0.828757452 -0.349617391 1.00191392 0.433457556 -0.46179858 -1.073278223 -0.287042883 0.016885255 0.229481024 catechol sulfate 0.433648427 -1.439086741 0.696462471 -0.576280076 -0.862926891 -1.342168404 -0.047910561 -0.495218905 -1.301465988 -1.413765416 -0.770101164 -0.428949986 0.15794966 -0.839468622 0.907645544 0 -0.390243572 0.770079219 0.291486592 0.483510162 0.349030666 chenodeoxycholate 0.031267968 -0.159112018 -0.036705942 -0.032277298 -1.076533073 0.390811009 0.123059133 -1.593595854 0.942897795 -0.225878222 0.518228336 -0.328713097 2.593924037 0.077457525 0.054958691 -0.323454139 -1.593595854 0.078445132 -0.299543534 0.207539103 0.629707497 cholate 1.286779394 0 -0.147280599 1.890031122 0.490788583 0.825407094 0.58832627 -0.012612419 1.418379959 -0.359642947 0.861748488 -0.111285008 3.857580506 0.023048166 0.353359345 -0.520201685 -1.076511942 0.029092348 -0.196658442 0.678666608 1.770744493 cinnamoylglycine -0.130613537 -1.127314095 0.309959961 -0.215958015 -0.46456073 -1.127314095 0.359476256 -0.041156271 -1.127314095 -0.824466395 -0.575660792 -0.183642115 -0.411663201 -1.095721804 0.244287028 -0.823189399 -0.475740902 0.556192999 0.15945628 0 0.550262442 cis-4-decenoate (10:1n6)* 0.179527698 0.184804501 -0.13831183 0.025303682 -0.498215272 0.089733418 0.163795268 0.123065027 -0.249300238 0.590267321 0.092893185 0.366626101 0.22862148 0.184697742 0.782006426 -0.028983382 -0.863480805 -0.089732361 0.104052144 0.694430573 -0.072159345 citrate -0.206424824 -0.590738638 -0.127009412 -0.60851616 -0.424841909 -0.590662342 -0.434195038 -0.537938815 -0.397676361 0.833498833 0.515415412 0.293805513 0.452573099 0.196471321 0.365397732 0.452520387 -0.350450809 0.135944616 0.016589709 0.443610429 0.170303809 CoA-glutathione* 0.401732172 0.069326332 0.026696435 0.11241689 -0.239140947 0.270390496 0.021233587 0.094067698 0 0.096649424 0.133520233 0.446419831 0.195050628 -0.203463286 0.209523706 0.150237761 -0.105676696 0.156463785 -0.563174141 0.392150913 -0.004296879 coenzyme A 0.457440308 0.378715674 1.189628784 0.524423007 0.696815634 0.871483764 0.509992321 -0.303030962 0.533187142 0.65319035 0.955846916 0.738354233 -0.238392277 -0.210468759 0 0.896799404 -0.016106337 0.209223113 -0.197549746 1.068516761 0.239963319 corticosterone 0.422803602 0.037312088 -0.136915745 -0.053256766 -0.563735576 0.10292904 -1.060902471 0.233056626 0.450770576 -0.440028824 0 0.093257508 0.056641346 0.52751541 -0.047187851 0.104576106 -0.856477625 -0.554754006 -0.308980936 -0.253138527 -0.347209906 dehydroascorbate 0.007370096 -0.423969201 0 -0.507769893 0.117562118 0.008290933 -0.085265355 -0.351275368 -0.303859607 0.057346211 0.060357879 -0.241353315 -0.398932369 -0.286735055 -0.032259211 -0.28637968 -0.941493571 0.136411728 -0.41242472 0.154906559 -0.066860769 deoxycholate 0.811192754 0.189362812 0.012796578 0.368153089 -0.166977982 0.529071324 0.108819521 -0.70166121 1.121099446 0.69346497 0.877696009 0.463605595 2.461930146 -0.139606985 0.072445482 -0.889010323 -0.089641788 0 0.008911004 0.777315028 0.855254755 dihomo-linoleate (20:2n6) -0.1145177 0.221393071 0.291398748 -0.734121437 -1.150861708 0.064286771 0 0.310627795 -1.030889533 0.198008884 -1.98443239 0.127352691 0.071840222 0.389479139 -0.341798008 0.131511125 -0.932379187 -0.437775395 0.216278108 -1.928889822 0.006793636 dihomo-linolenate (20:3n3 or n6) 0.039687957 0.28402172 0.27234132 -0.309506143 -0.764387081 0.009489916 0.131045005 0.428091979 -0.732304006 0.233843418 -1.355408 0.288512796 -0.189418639 0.455280026 -0.1306297 0.282917893 -0.535171949 -0.416262513 0.255638011 -1.224294205 0.212693384 docosadienoate (22:2n6) -0.034052865 0.116319874 0.385702482 -0.459245621 -1.11315305 -0.107089106 -0.068720988 0.489007588 -1.00683213 0.101671908 -1.783630883 0.329171274 0.197630201 0.771235318 0 0.433978871 -0.598688647 -0.316477177 0.597632475 -1.602759067 0.369796519 docosahexaenoate (DHA; 22:6n3) 0.147841672 0.377166275 0.310058346 -0.08055175 -0.779389995 -0.038415344 0.028958534 0.250080612 -0.671627648 0.570008545 -1.144038071 0.603552555 0.460799938 0.56841975 0.15216296 0.469020464 -0.615826799 -0.248712417 0.427694365 -1.298407159 0.326341063 docosapentaenoate (n3 DPA; 22:5n3) 0.00954824 0.381649729 0.334850743 -0.290377362 -1.115589021 -0.035860014 0.000437627 0.409560065 -0.91994248 0.635371239 -1.390928797 0.473265999 0.238671838 0.78674643 -0.093299955 0.595258662 -0.648862232 -0.267862701 0.576671222 -1.498398544 0.62676757 docosapentaenoate (n6 DPA; 22:5n6) 0.153004363 0.012658886 0.019075269 -0.236814968 -0.915115656 -0.374216895 0.011059286 -0.110419762 -0.770909387 -0.237626967 -1.371487738 0.253994063 0.493792357 0.502546673 -0.051348656 0 -0.752491494 -0.556777753 0.124541277 -1.583903735 0.030706454 docosatrienoate (22:3n3) 0.016051565 0.197045415 0.544175398 -1.03280132 -1.405067323 0.063423272 0 0.53917897 -0.841585294 0.318294477 -2.1608559 0.463871171 -0.333402949 0.716000505 -0.628045063 0.258831172 -0.957754073 -0.703115062 0.14983235 -2.006350074 0.014316154 docosatrienoate (22:3n6)* 0.429552435 0.303295616 0.062392734 -0.079231845 -0.816150606 0.274659243 0.319931881 0.444214749 -0.371970549 0.134548224 -1.266840287 0.270544921 0.351392209 1.048322508 -0.191057322 0.263428226 -0.549644975 -0.580701436 0.606097483 -2.309146884 0.270927992 dodecadienoate (12:2)* 0.458707811 0.072936041 -0.068818146 -0.68150647 -0.555861572 0.113809534 0.109760371 2.041876565 -0.466177511 0.684422107 -0.235136637 0.256285485 -0.200108196 -0.20081566 1.302510864 0.14439081 -0.317616736 -0.094605603 -0.235500759 0.080394966 0.271485211 eicosapentaenoate (EPA; 20:5n3) -0.234621968 0.860715957 0.832288321 -0.822533304 -1.028962509 0.273977501 0.151800679 0.662528539 -1.205262126 0.984913015 -1.607165112 0.292249365 0.162878599 0.831989711 0.195528503 1.080237226 -0.727727029 0.004402127 0.583847377 -1.550577643 0.830065762 eicosenoate (20:1) 0.234964593 0.217620014 0.343704612 -0.63622597 -1.038903933 -0.121637463 -0.064356393 0.390971977 -0.73183493 0.129937836 -1.892627707 0.08560141 0 0.45436966 -0.465613092 0.219973185 -0.893360238 -0.617501537 0.361188599 -1.936990552 0.178914071 equol sulfate -1.388560944 -1.524093094 -0.936837435 -1.524093094 -1.524093094 -1.524093094 -1.524093094 -0.332678738 -1.524093094 -0.016672001 0.000550313 -0.175928328 0.584258145 -0.328445968 0.602727423 0.346028928 0.129702382 0.71740674 0.468547267 0.485333448 1.113209271 erucate (22:1n9) 0.402243003 -0.36180805 0.652816517 -0.913460673 -1.827173165 -0.06923607 0.141395957 0.095092365 -0.738543601 0.619728356 -2.027598572 0.614307584 0 0.291013596 -0.451459425 0.069699031 -1.439045622 0.068903662 0.149151465 -1.974231984 -0.05249359 ethyl beta-glucopyranoside -0.194685239 -0.257841755 -0.334671813 -0.329535079 0.08808973 4.29927E-05 -4.29945E-05 -0.101529152 -0.39149806 -0.159086631 -0.061855522 -0.699252443 0.317939032 -0.072649617 0.241643394 -0.247069593 -0.699252443 0.194692387 -0.008636784 0.028535915 0.210929099 ethylparaben sulfate 3.305130299 0 0.441471518 -0.401643674 0.303737481 -0.84833446 0.924838174 -0.446395415 0.589087371 -1.732794218 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 -2.733892587 ferulic acid 4-sulfate -1.63433693 0.447307453 0.180143926 -1.941883617 0.026946038 -0.100842576 -1.430061409 -0.530789883 -1.275935024 -1.941883617 -0.582549876 -1.546427671 -1.941883617 -1.941883617 -0.082616743 -1.941883617 -0.665477046 -0.027692282 -1.941883617 -0.397754086 0.194097193 flavin adenine dinucleotide (FAD) 0.264453811 0.09736254 0.148545918 0.011652477 -0.02679507 0.293942517 0.008152148 0.026506354 0.142635691 0.167034019 0.14572723 0.322751391 0.192922878 -0.168542948 0.048843856 0 -0.447993858 -0.071945157 -0.109736179 0.081904603 0.182212699 flavin mononucleotide (FMN) 0.20091235 0.11520468 0.136910113 0.006636267 -0.166841579 0.166893448 -0.085150758 -0.103397282 0.046883621 0.226528427 0.033471686 0.275262491 0.156213838 -0.101794312 0.083630985 0.054227972 -0.628550388 0 -0.09144049 0.051070714 0.058520156 fructose 1,6-bisphosphate 0.35792473 0.529316977 0.75115179 -0.759564883 1.13200114 1.063990583 -0.180852609 -0.267241638 -0.167804109 -0.594747702 0 -0.12810519 -1.365401018 -0.99300691 0.393699514 -0.19272283 -0.246828944 0.742029179 0.207700542 -0.354055238 -0.110054635 gamma-glutamylphenylalanine 0.058786384 0.362708612 0.132539513 -0.092939579 0.34963057 0.175449528 0 0.234156639 0.026083991 -0.202171704 0.178536275 0.143400118 0.510540638 0.256283664 0.184403628 -0.244258039 -0.364727163 0.103612963 0.042522269 -0.079536044 -0.00324577 glycerol -0.086985273 -0.056360807 0.206419312 -0.164621493 0.073034979 0.248078322 0.047495728 0.213404085 -0.195692676 0.415629181 0.042465831 -0.195729404 -0.088939815 0 -0.128090126 0.23883887 -0.862645098 -0.271651086 -0.11933371 -0.117870205 0.208590607 guanosine 5'-monophosphate (5'-GMP) -0.127719806 0.058274136 -0.138890659 0.220434784 0.073218057 -0.144787077 0.112752798 0.119719223 -0.200190836 0.183093975 0.122621168 0.214182506 0.194489331 0.068756425 0.473982438 0.07877855 -0.011907785 0 0.252164255 0.238918726 0.041814574 heneicosapentaenoate (21:5n3) -0.180996039 0.53022452 0.31147754 -0.937016411 -0.860746836 0.345978448 -0.015372358 0.531442886 -0.671866547 1.04294178 -1.290342364 0.55120983 -0.281083143 0.880053451 0.414395483 0.76367558 -0.567201993 0.18996324 0.401834969 -1.821228496 0.567098122 heptadecatrienoate (17:3)* -1.163839701 0.193229454 0.512238348 -1.163839701 -0.70455254 -1.163839701 -1.163839701 -0.095766217 -1.163839701 0.038159843 -1.163839701 -1.163839701 -0.283695715 0.367528705 0.213312016 0.140228871 -1.163839701 -1.163839701 -0.237149848 -1.163839701 -0.128561465 hexadecadienoate (16:2n6) 0.208695761 0.61836269 0.712670866 -0.664950682 -0.247259315 0.596893089 0.029396759 0.481974083 -0.608604927 0.397760318 -1.253398364 0 0.285852772 0.438577902 -0.095494959 0.491464757 -1.056833765 -0.282008885 -0.138570368 -0.864026896 0.125670726 hexadecatrienoate (16:3n3) -0.139459711 -0.444437666 0.057254813 -0.96760772 -0.426404814 0.105270297 -0.180904096 -0.004874322 -0.88032271 1.015226086 -0.177950265 0.596649229 1.301038813 0.771695558 0.027165617 0.524546634 -1.341035101 -1.341035101 0 0.043314265 0.487791857 hexadecenedioate (C16:1-DC)* -0.160599535 0 -0.580662792 -0.170650019 -0.580662792 -0.168703091 0.296895966 0.202102952 0.220531272 -0.574055788 -0.580662792 -0.580662792 1.010732649 0.335134655 -0.580662792 0.037765811 -0.580662792 -0.580662792 -0.580662792 -0.146995674 0.077585191 hexanoylglycine -0.386372657 -0.416319994 -0.374102125 0.35952103 -0.410864111 -0.553389246 0.016954047 0.690470655 0.568956497 -0.081377609 -0.941213663 -0.360728019 -0.568152507 -0.031771574 -0.040003454 0.502705976 -0.032873156 0.372324307 0.325070346 1.001720101 0.036643782 hexanoyltaurine 0.86598993 0.137574835 0.057147577 -0.721525009 -0.919124351 0.673227826 0.525168617 2.174145986 -0.414584583 0.333001463 -0.186248616 0 0.07374401 -0.202081266 1.030042869 -0.204645194 -0.050707305 0.371523945 -0.479409792 -0.350627943 -0.234279644 hippurate 0.497182689 -1.037780246 0.489036762 -0.263286509 -0.167698625 -3.074360384 0.361958479 -0.091486164 -3.457731795 -0.47055532 -0.257507321 0 -0.199724684 -0.680727006 0.65902046 -0.22429404 -0.170148528 0.837356355 0.284747592 0.334605557 0.649216958 histidine 0.058889368 0.084881235 0.065234674 0.015943334 0.090675991 0.085994754 -0.027149899 0.115223151 0.021329979 0.213790703 0.165780105 0.086613776 0.424578252 -0.125346324 0.018265962 0.055351244 -0.416964915 -0.076404599 0 -0.227580096 0.000346378 hypoxanthine -0.074798851 -0.323609865 -0.168849051 -0.254337397 -0.232362522 -0.211220638 -0.293759836 -0.067395432 -0.224814099 0.091809816 -0.045248666 0.009164643 0.086145084 -0.126332126 0 -0.169580427 -0.553989459 -0.211576797 0.077009691 -0.215971191 0.043747697 indoleacetate 0.041385977 -0.417572565 0.347267888 -0.844486738 0.209110919 -0.844486738 -0.844486738 0.024031194 -0.327822425 -0.844486738 -0.145712994 -0.844486738 0.494784417 -0.108076057 0.206893091 -0.844486738 -0.844486738 0.923946513 -0.844486738 -0.782025929 -0.844486738 indoleacetylglycine -0.239313727 -0.110001826 0.781876303 -0.571742478 0.197765862 -0.234358911 -0.270041416 -0.105246352 -0.244293216 -1.097589095 -0.954884448 -0.102323635 -1.097589095 0.365659377 1.057736067 -0.683552875 -0.187225672 1.511682962 -0.466354273 -0.521967888 0.416158978 indoleacrylate -0.595942759 0.605027152 1.053226602 -1.067291262 0.56437463 0.209299391 -0.53970826 -0.957564544 -1.067291262 -1.067291262 -0.308906495 -1.067291262 0.426510955 -0.284965544 -0.128913306 -1.067291262 -1.067291262 0.262620279 -1.067291262 -1.067291262 -0.187404086 indolelactate 0.068934407 0.236180333 0.147257509 -0.237402131 0.114861013 -0.135376376 -0.149109741 -0.093056403 0.24179265 -0.083043949 -0.043822558 -0.045811239 0.294633152 0.128558658 0.401191431 0 -0.001681555 0.255223867 0.072600917 0.065128788 0.346349119 indolepropionate 0.320869285 0.047432132 0.440674008 0.09376636 0.643827278 0.108092689 0.239105518 0.12156454 -1.510117032 -0.084966365 -0.176649159 0.055610016 0.780550148 -0.693012668 0.291407863 -0.883136496 -1.246985661 0.624114959 0.019319601 -0.332386022 0.26841809 inosine -0.096112508 -0.273896437 -0.035960099 -0.26547197 -0.054417041 -0.091209919 -0.239699614 -0.136938141 -0.209787015 0.123736498 0.00340953 -0.004733216 0.166574609 0.045037827 0.047830141 -0.077006274 -0.443001557 -0.166046068 -0.000612212 -0.130879397 0 isocaproylglycine -0.19774255 -0.427523196 0 0.047074932 -0.350244857 -0.523849636 -0.014370832 0.46879729 0.605305752 -0.379811579 -0.495695209 -0.523849636 -0.523849636 -0.243902756 0.21862657 -0.004575549 0.986582668 0.464974264 -0.211353639 0.554683267 -0.087441178 isoleucylglycine 0.025544533 -0.163014087 0.444426752 -0.237527329 0.039680952 0.13323149 0.110558112 -0.132848212 0.020163763 0.194238426 -0.022536064 0.11924638 -0.257632927 -0.208687166 0.320383836 0.227087448 -0.572068683 0.637177933 -0.060861178 0 0.188588613 isovalerylglycine -0.411977842 -0.216897714 0.084321305 -0.312718696 -0.093358407 -0.328804317 0 0.00365114 0.092942292 -0.396090962 -0.338686445 0.298644204 -1.387137617 -0.031488114 0.547117089 -0.18297951 0.091648917 0.005981695 -0.141643365 -0.15082224 0.183069032 kynurenate -0.931922888 -0.016021337 0.020345363 -0.11080918 -0.112570346 -0.425787897 -0.385311085 0.109173707 -0.053637032 -0.931922888 -0.474072062 -0.931922888 -0.931922888 0.063970496 0.128389523 -0.931922888 0 0.309824243 0.181612812 0.158949833 0.419429775 lactate 0.04397667 -0.118483153 0.195724244 -0.338687687 0.02952662 0.06416733 -0.150470639 -0.12808021 -0.119571515 0.189791661 0.225322577 0.076913457 -0.354839117 -0.205324829 0.34494207 0.201153141 -0.581624008 0.221259061 0.055464753 0.197914839 0.169244778 linoleate (18:2n6) 0 0.21424088 0.340618511 -0.319222482 -0.333306341 0.203499317 0.005696643 0.290108655 -0.580519536 0.433498589 -1.109250677 0.24871488 0.236732762 0.121816776 -0.165877127 0.21504981 -0.633232585 -0.288954116 0.062744047 -1.132011505 -0.068932968 linolenate [alpha or gamma; (18:3n3 or 6)] -0.228933941 0.537130928 0.938958801 -1.023192162 -0.551860868 0.420508339 -0.017325629 0.383956696 -1.311009773 0.344677561 -1.933260373 -0.19969492 0.473807399 0.543991795 0 0.426455599 -1.072837978 -0.210236918 0.070320713 -1.882904419 0.227856362 linoleoyl ethanolamide -0.140523117 0.408068425 0.319627465 -0.453341814 -1.089089296 -0.159264917 -0.198821807 0.547878325 -0.869533219 0.006288027 -2.080840341 -0.204499904 0.773335017 0.160508909 0.095517829 0.078966726 -0.688701108 -0.155873799 0.17709315 -1.66266686 0.147841314 malate -0.030868962 0.076455498 -0.291068522 0.127713739 -0.038237005 -0.210087616 -0.15252259 0.1664175 0.001388826 0.498442274 -0.022559645 0.003065736 0.164929163 0.044930755 -0.14158172 -0.124240223 -0.356899881 0.064416886 0.014299049 0.160927987 0.202766189 maltitol/lactitol/cellobiotol/palatinol -0.089110068 0.094594143 0.122685882 0.168091276 -0.005179784 0.019433956 0.133322649 0.235207242 0.164091238 0.513743866 0.419284196 0.471163672 0.173718946 0.157233752 -0.03501285 0.287125522 -0.35433853 0 0.068549428 0.674759708 -0.196681483 maltopentaose -2.203976668 -0.302794004 0.72947474 -2.203976668 0.698062081 0.662885095 -0.113363612 0.096461909 -0.726798432 -2.203976668 -2.203976668 -2.203976668 -2.203976668 -2.203976668 -0.106769989 0.29524145 -2.203976668 -2.203976668 -2.203976668 -2.203976668 -2.203976668 maltose 0.080687346 0 0.532625732 0.153471443 0.483222957 0.170869363 0.077252409 0.262866112 -0.057722241 -0.256056234 -0.05587483 0.097154932 -0.96599254 -0.31508269 0.03109784 0.589333861 -0.981220307 0.208837003 0.618024586 0.100415512 -0.009651211 maltotetraose 0.185224873 0.535866057 1.275189588 -0.136847306 1.134281653 1.005969682 0.561720031 0.599686895 -0.017855188 -1.594309848 -1.116251633 -0.280117912 -3.111548929 -1.697842873 0.54430269 0.809669733 -0.417237794 0.093856749 0.222563505 -0.057597601 0 maltotriose 0.245541997 0.512743532 1.038512552 -0.029045162 0.888406851 0.660583833 0.393280277 0.470336201 0 -0.887161968 -0.432387155 0.059144746 -1.737573249 -1.078291056 0.594167546 0.836157517 -0.450459342 0.209698253 0.385535859 0.182621407 -0.653167648 margarate (17:0) -0.185746912 0.101478871 0.304047903 -0.913665334 -1.032596849 0.018630171 -0.171204311 0.287494244 -1.239682677 0.221686252 -1.964156683 0.129246697 0 0.244910215 0.014519727 0.191335518 -0.805265053 -0.180895773 0.101585211 -1.970395785 -0.067484748 mead acid (20:3n9) 0.070265396 0.55205533 0.528932528 -0.258633088 -0.692447307 0.302917916 0.282605627 0.510424336 -0.719755595 0.337382266 -1.114337666 0.381302789 0.104157047 0.643325385 0.140465945 0.43796985 -0.268833994 -0.195190385 0.558060098 -1.462987875 0.363029706 methyl glucopyranoside (alpha + beta) 0.429739723 0.529014043 0.650510308 0.225154194 0.599522871 0.616134053 0.383300918 0.147291001 0.245971906 -0.317024353 0 -0.023757989 0.061344198 -0.396052544 0.440376372 0.049679093 -0.413398734 0.370643481 -0.049534875 0.014899232 0.099095987 methyl vanillate sulfate -0.004752798 -0.272997637 -0.336588402 -0.486146443 0.16040475 -0.442180451 0.004730316 0.246306816 -0.805925607 0.146959499 0.064329197 -0.475456806 0.207419491 0.025393891 0.039748489 -0.409300124 -0.158198177 0.343898369 -0.337930538 0.575671825 0.114240772 methyl-4-hydroxybenzoate sulfate 0.632923468 0.078616931 -0.075296085 -0.122146337 0.286631849 -0.042600404 -0.000342904 0.046704971 -0.30310828 0.401354301 0.308042603 -0.066999031 0.000342786 0.217305191 0.333727467 0.135778507 -0.129333954 0.112455994 0.020419145 0.162568917 0.25211862 myristate (14:0) -0.041565572 0.294699578 0.38308253 -0.678018527 -0.884983461 0.079801036 -0.107344662 0.387883092 -1.037877735 0.495414943 -1.45225727 0.173396022 0.651863959 0.649969471 0.174350334 0.503788779 -0.796765691 -0.057537935 0.319588803 -1.458178585 0.26515811 N-(ADP-ribosyl)-arginine (1)* 0.369628475 0.274943799 0.070056648 0.593690196 0.215757256 0.585496421 0.454055135 0.544196868 0.792320856 0.035579377 -0.418961603 0.081866912 0.07443564 -0.220712459 -0.34522894 0.157383397 -0.683782917 -0.036892119 -0.37718742 -0.199177095 0.186153348 N-(ADP-ribosyl)-arginine (2)* 0.80424099 -0.027388612 -0.031439645 -0.158753702 0.503789213 0.772914095 0.730883023 0.680356574 0.378333704 -0.253768679 -1.537491124 0 0.139741903 -0.951346238 0.576953904 -0.046094528 -1.370672873 0.082168235 -1.338864902 -1.537491124 0.386740253 N1-Methyl-2-pyridone-5-carboxamide -0.047618421 0.055398728 -0.227724065 -0.469644202 0.236371706 0.05075622 0.289198439 0.502106082 0.304266857 0.393352631 0 0.399247639 0.390846641 0.041341903 0.668055146 0.365732335 -0.277907221 0.273933753 0.055451921 -0.285099098 0.171552353 N6-acetyllysine 0.132898335 0.307564647 0.19850335 0.017360326 0.310872476 0.239786481 -0.158718521 0.08640134 0.043216678 0.197578027 0.260271064 0.262481877 0.017290554 -0.038349194 0.19439184 0.027358828 -0.365811992 -0.185159423 -0.084818832 0 0.139599421 N6-succinyladenosine -0.405271311 -0.15516473 -0.848101698 0.079058134 -0.878525049 -0.638156156 -0.718672825 -0.418224008 -0.341696151 0.880100608 0.293024786 -0.20023747 0.598045755 0.136108283 -0.243476427 -0.277448333 -0.494938495 0.116308511 -0.571243749 0.503819302 0.364789487 N-acetyl-2-aminooctanoate* 0.088172063 0.330681726 -0.100356155 0.227217283 0.273437854 0 0.035681203 0.389440579 0.262353553 0.383690199 0.168716023 -0.078569204 -0.199412044 0.20304347 0.368338493 0.173377997 -0.101430623 0.07186213 -0.019061985 0.28178366 0.286854378 N-acetylalanine -0.077395957 -0.044484023 -0.283672925 0.115851836 0.007481147 0.074722544 -0.05348388 0.042230313 0.006874125 0.309273138 -0.076328162 0 0.136323884 -0.170149594 0.159634053 0.061063862 -0.840919101 -0.013371985 0.098783098 -0.34894475 0.105856334 N-acetylisoleucine 0 -0.083580135 0.019189508 0.152862048 0.265496252 -0.335829986 0.281800253 -0.008914226 0.5781598 0.270707385 0.013895495 -0.89998574 -0.356364034 -0.89998574 0.145591933 0.161351337 -0.412873735 0.063792534 0.24048356 -0.601136744 -0.206647274 N-acetylleucine -0.422553234 0.348654236 0 -0.423277893 0.302118643 0.107557027 0.008251627 0.076459999 0.143732712 -0.533027612 -0.374089696 -0.230909945 -0.460414661 -0.222952274 0.30696133 -0.111076111 -0.039765538 0.350750716 0.041922423 -0.241239238 0.185887908 N-acetylmethionine 0.041518927 -0.26324209 -0.132157966 -0.131330357 0.203420694 -0.040105164 0.061467501 0.090185628 0.083461676 -0.221657889 2.91632E-05 -0.115411219 -0.139541215 0.016895609 0.187588579 0.01504378 -0.847044498 -0.029937053 0.35235245 -0.296313249 0.338231792 N-acetylphenylalanine -0.006324672 0.403036365 0 -0.24273807 0.25884488 0.295489301 0.077450535 0.305135425 0.437401692 -0.159959365 0.2448978 -0.03867788 0.64976284 0.137949508 0.429879055 0.009917436 0.117686746 0.357345424 0.164413978 -0.181241585 0.444731733 N-acetylthreonine 0 0.024762138 -0.030238186 0.051558786 0.153671612 0.048673715 0.022235536 0.189823813 0.148393242 0.041572096 0.11894411 0.106446423 -0.041362106 -0.064303119 0.130781836 -0.020550936 -0.278946381 -0.053078552 -0.027972506 -0.031262324 0.084655426 N-acetyltryptophan -0.127751451 0.269917476 0.208220247 0.058988365 -0.116360338 0.158722525 -0.363152 0.113499681 0.411276635 0.019394289 -0.119268278 -0.326618326 0.575982665 -0.052378399 0.35863783 0.183491685 0.157128357 0.258690777 0.389493576 0.295653124 0.359106483 N-acetyltyrosine -1.173253168 0.635842507 -0.379060163 -1.173253168 -0.017295857 -0.170236 -1.173253168 0 -0.496245222 -1.173253168 0.286065558 0.159523069 1.559171492 -1.173253168 0.110679071 -1.173253168 0.28032959 -0.453452008 -0.782443677 -1.173253168 0.247366816 N-arachidonoyltaurine -0.32323577 0.495917014 0.054270578 -0.44615989 -1.291295112 0.155813853 0 0.568730283 -0.942167471 0.290304646 -1.637583415 0.264867949 0.616452925 0.536485061 0.086669394 0.151382194 -0.581520787 -0.199553131 0.25196495 -1.611993981 0.09340592 N-delta-acetylornithine -0.02473213 0.235117172 0.03830816 0.025929236 0.024903691 0.185953616 0.017053873 0.032689705 0 -0.227913642 0.069289685 -0.122036384 0.01159323 -0.081685999 0.185011789 0.118325645 -0.447887641 0.279545368 0.149016557 0.19086892 0.009954775 N-formylanthranilic acid -0.37050812 -0.238948345 -0.37050812 -0.30272925 -0.37050812 -0.37050812 -0.078684979 -0.202007812 -0.37050812 -0.37050812 -0.334595732 -0.37050812 0.193885178 -0.37050812 -0.37050812 -0.37050812 -0.37050812 0.142092739 -0.37050812 0.069975433 -0.37050812 N-formylphenylalanine 0.043363644 -0.623990007 -0.333966117 -0.623990007 -0.237388955 -0.076973126 -0.623990007 1.825991188 0.009684693 -0.218404781 -0.623990007 -0.623990007 0.570864122 0.087332007 -0.623990007 -0.52367985 -0.623990007 -0.464659118 0.057845477 -0.069496168 -0.623990007 nicotinamide adenine dinucleotide (NAD+) 0.777822027 0.473483846 0.425797946 0.46167711 0.412065243 0.889974836 0.291618153 0.36947742 0.546832447 0.239620987 0 0.83743799 0.448021931 -0.112723239 0.143105832 0.013253828 -0.069674679 -0.006202798 -0.809887917 0.458413495 -0.096720308 nisinate (24:6n3) -0.059937192 0.147408147 0.073425252 -0.330116616 -0.905952664 0.033742183 -0.091217411 0.308256219 -0.735455539 0.658583305 -0.754576873 0.878861021 0.368963093 0.845395704 0 0.358901514 -0.240405808 -0.31527088 0.536115718 -1.328022669 0.547789505 N-linoleoyltaurine* -0.089494919 0.537691275 0.371988758 -0.725279354 -0.931776524 0.319572378 0.075427904 0.83383514 -0.863128001 0.574948147 -1.726337585 0.058299135 0.333804753 0.534895349 0.23963434 0.334353032 -0.55769335 0 0.199583051 -1.367442863 0.167929516 N-myristoyltaurine* -0.059951359 0.582554286 0.326893949 -0.387143769 -1.005926327 0.239442739 0.219562515 1.070441638 -0.503937507 0.948719808 -0.966055791 0.301532212 0.924848542 0.70225212 0.530857389 0.764119968 -0.325427885 0.056559577 0.343183477 -0.379439314 0.527613465 N-oleoyltaurine -0.036525299 0.591527031 0.337219027 -0.477560906 -0.720738405 0.598060996 0.425731609 1.202428246 -0.525164475 1.036062185 -1.454684272 0.271931885 0.457053528 0.857099607 0.374097808 0.753347976 -0.199137013 0.235590951 0.481763215 -1.005297346 0.557340892 nonadecanoate (19:0) -0.085871779 0.012783347 0.185373849 -0.535203687 -1.042504614 -0.273653175 -0.14387052 0.3797343 -1.073203104 0.108746214 -1.819869097 0.001896185 0.134080531 0.432047498 0.1258719 0.366542433 -0.732237647 -0.336383214 0.35698267 -1.577734229 0.183079588 N-palmitoleoyltaurine* -0.196766336 0.389420662 0.071014627 -0.861610968 -1.064547587 0.33825677 0.213112509 1.019022108 -0.804651184 0.958103919 -1.514759899 -0.01620523 0.655815911 0.620055708 0.399411602 0.759349299 -0.446906817 0.015946802 0.498399411 -0.859863037 0.476004307 N-palmitoyltaurine -0.21926573 0.257691681 0.162882176 -0.604807656 -0.958663402 0.066766197 0.045080182 0.763648877 -0.733212151 0.656688721 -1.423179458 0.207372025 0.590252415 0.618953028 0.270068394 0.372925762 -0.367021067 0.138491364 0.293185329 -1.034838263 0.411860646 N-stearoyltaurine -0.415711693 0.404046867 0.328876526 -0.968426524 -1.01787454 0.312541576 0.283515786 0.615500175 -0.781557414 0.459255302 -1.918345207 0.133041563 0.52660815 0.528096582 0.224029844 0.463142852 -0.431084717 0.221304569 0.360518278 -1.344610045 0.31845984 octadecenedioate (C18:1-DC) -0.018586536 -0.474574095 -0.456027508 -0.400881221 -0.385285975 -0.402854803 -0.510181354 -0.205283684 0.078133674 0.125265917 0.462730452 0.436821467 0.522641749 0.417815958 -0.475255053 0.435200602 -0.437778704 0.243469487 -0.197049092 0.289949493 0.12666243 oleate/vaccenate (18:1) 0.009281642 0.400397938 0.360140802 -0.319942631 -0.244263014 0.382128519 0.087733351 0.416070746 -0.444531441 0.538566997 -0.925173416 0.209300305 0.184161022 0.337435578 0 0.394880769 -0.450341347 -0.266816445 0.30787543 -1.19616152 0.103533339 O-sulfo-L-tyrosine 0.290178722 0.452128497 0.739918559 -0.106341147 0.757791056 0.744819756 0.401142088 0.622470022 0.4019535 -0.563143618 0 -0.002524892 -0.449357348 -0.032226754 0.64338897 0.329294444 -0.329520656 0.475991176 0.282816198 0.235819202 0.358376341 oxalate (ethanedioate) -0.054803647 -0.13229162 -0.425391383 -0.372935424 -0.13083168 -0.027101383 -0.085369894 0 -0.013351762 0.10377343 -0.08533074 0.337325187 0.129121635 -0.16467258 0.257334508 0.014178547 -0.151749608 -0.112088774 0.005257457 -0.191732515 -0.122132792 palmitate (16:0) -0.170187013 0.036878532 0.138217879 -0.42859506 -0.521427933 0.003126709 -0.160101764 0 -0.671407046 0.475343726 -0.963689101 0.344302635 0.211195457 0.206959097 -0.01373561 0.242586101 -0.359055343 -0.055142252 0.202040583 -1.022018956 0.071269828 palmitoleate (16:1n7) -0.101824228 0.758141164 0.657798363 -0.494155445 -0.140908526 0.877403598 0.250398403 0.743477899 -0.419876153 0.473446969 -1.30486156 -0.121272201 0.50989886 0.885877064 0.483304378 0.885472137 -0.604306886 0.010994672 0.72701815 -1.626503033 0.558065687 pantothenate 0.109904773 0.270662579 0.011310618 0.009975203 0.221731791 0.230725897 0.013777305 0.104698332 0.08887921 0.376956986 0.29216322 0.144537433 0 -0.025852058 -0.00923828 0.062479571 -0.38165052 -0.236079099 -0.009493835 -0.022049453 0.130964827 p-cresol glucuronide* 0.683016648 -0.67297227 0.535695994 0.058478666 -0.281964911 0.492268364 0.086396607 -0.042455513 0.233287688 -0.097755194 -0.163960033 0.186471291 0.276929595 0.743422593 0.272879967 -0.700736724 -1.036957267 -1.052754507 0.804808711 0.191577415 0.846491343 p-cresol sulfate 0.104867841 -0.467253196 0.371855627 -0.03894946 -0.187651094 0.452552183 0.255149817 -0.057054794 0.060232485 0.056822123 -0.276992959 0.095510365 0.0885144 0.105803577 -0.131149348 -0.989941732 -1.295299284 -4.316859031 0.182363624 0.009902322 0.285394531 pentadecanoate (15:0) 0 0.047817033 0.079325085 -0.535038236 -0.546518901 0.126965503 -0.093505713 0.760645587 -0.552206853 0.274196914 -0.949596795 0.325290781 0.045533464 0.18478224 0.470073657 0.210533955 -0.303557313 0.004387386 -0.017056252 -0.983344545 -0.112444814 phenol glucuronide 1.095669935 -0.995628367 0.37218398 0.338582499 0.645498013 -0.753477556 -1.099235111 0 -1.099235111 0.832728433 -0.334944073 0.183388814 0.193841217 -1.099235111 -0.377229376 -1.099235111 -1.099235111 0.874965968 -0.273140787 -1.099235111 0.699508846 phenol sulfate 0.659675078 -0.220061618 0.514701954 0.51773731 0.704988204 -0.00499377 -0.165053815 0.309038238 -0.424030686 0.852960005 -0.159751201 0.39478452 0.422552353 -2.372340737 -0.219662701 -1.566918756 -1.863414974 0.674187795 -0.136050521 -0.747601449 0.469058217 phenyllactate (PLA) -0.412678585 0.081183092 0.322542138 -0.496690047 0.427038167 0.3326095 -0.150591665 0.172660331 -0.224995037 -0.496690047 0.02994936 -0.496690047 -0.030874091 -0.135363323 0.094447956 -0.496690047 -0.220779402 -0.094439593 -0.496690047 -0.230470985 -0.333366976 phenylpropionylglycine -0.954421289 -1.240205304 0.863810814 -0.304598755 -0.821784047 -1.416039508 -0.056841423 0.432955202 -1.416039508 -1.192507079 -1.416039508 -0.634873767 -1.26077022 -1.416039508 0.053783512 -0.6917475 0.135924202 1.038011662 -0.239545324 -0.307846656 0.114732293 phosphate 0 -0.111116612 -0.192718609 -0.114556338 -0.267706939 -0.205411435 -0.205245994 -0.089745737 -0.118763683 0.288174762 0.135423936 0.261032838 0.137756069 -0.032950605 -0.085708867 -0.07276468 -0.405200106 -0.170192368 -0.032087531 0.023899676 -0.006939414 phosphoenolpyruvate (PEP) 0.856691326 0.753139184 0.182815264 -0.561031427 0.602346355 1.468479085 -0.065314272 -0.215134166 0.341184222 0.437472823 -0.554929139 0.522254623 0 -0.625030315 0.224268666 0.118259934 0.164298354 0.101070859 -0.528523727 -0.209197782 -0.208015117 phosphoethanolamine 0.00882106 0.074094351 0 0.024652035 0.086443973 0.119503219 -0.019530778 0.115774177 -0.03494483 0.242056221 -0.023540718 0.190372374 0.231839757 0.025302645 0.127612331 0.349277971 -0.267535473 -0.093807872 0.116824563 -0.098389742 0.118227335 phosphopantetheine 0.342185392 0.228994869 0.701609176 0.744160216 0.513065169 0.304569409 -0.016592458 -0.403638347 0.343230285 0.238409049 0.403706813 0.218998612 0.028429584 0.046583027 -0.494272723 0 -0.706029278 -0.634596781 -0.106665579 0.038804818 0.062643149 propyl 4-hydroxybenzoate sulfate 0.931025032 0.021177047 -0.385019879 -0.410345947 0.339589988 -0.462042418 -0.004440429 -0.118905366 -0.543915956 0.33970754 -0.071507461 -1.388585574 0.547794188 0.509518509 0 0.282273345 -0.565919273 0.435492028 -0.343343341 0.435047198 0.336613129 pseudouridine 0.010327723 0.078390398 -0.19072701 0 0.207453235 0.184214191 0.023804959 0.287272946 0.175931271 0.151650919 -0.015157607 0.033091177 -0.04315496 0.065366291 0.44532015 0.213064797 -0.17938754 -0.09159488 0.054665339 0.211860322 0.105146932 pterin 0.382040749 0.222368629 0.211809116 -0.017292101 0.161609425 0.280662791 -0.506861734 0.020442749 -0.088389579 -0.506861734 0.057334921 0.495482939 0.366550736 -0.05627619 0.1139441 0.01699816 0.130552686 0.231521216 -0.266215709 -0.214664981 -0.064615363 pyridoxal -0.004115084 0.321550283 0.224208365 0.108472098 -0.022232985 0.191030105 -0.652437322 -0.250251771 0.140923889 0.025077205 0.386041456 0.010267382 0.207295242 -0.188288837 -0.428273276 -0.119689477 -0.267602483 -0.612120947 -0.003547842 -0.287921371 0 pyridoxal phosphate 0.259611073 0.078719978 -0.014480615 -0.084905185 0.084777268 0.089103237 0.008060077 0.053264031 0.138348328 0.314254341 0.040874934 0.032058617 0.353985533 0.092393041 0.105444624 0 -0.281587475 0.085545932 -0.167923878 -0.093688045 -0.011728164 pyrraline 0.143683596 0.152312049 0.410364239 -0.998803817 -0.417865178 -0.20126172 -0.559704972 -0.709136015 -1.337892203 -1.337892203 -1.01830506 -0.890533636 -1.337892203 0.545068575 0.528756934 -1.077896697 -0.589023513 0 -0.440725407 -0.209697579 -0.022000292 riboflavin (Vitamin B2) -0.06561569 0.085633386 0.079146601 0 0.061132456 0.065449008 -0.024951178 0.027432064 0.01411236 0.228136548 0.02857398 0.153184719 0.247093627 -0.022290081 0.003372197 0.092050329 -0.343064446 -0.0246886 -0.036798117 -0.188369367 -0.030799995 S-(3-hydroxypropyl)mercapturic acid (HPMA) -0.918174503 -0.101555819 0.438532532 -0.909028917 0.097093598 -0.319980273 0 0.278058101 -0.209269113 -0.918174503 -0.680273898 -0.918174503 -0.918174503 -0.918174503 0.511901157 -0.017694685 0.147080671 0.124772423 0.164849956 0.442406263 0.413813246 S-adenosylhomocysteine (SAH) 0.172043872 0.33614064 0.00861012 0.233013469 0.106566702 0 -0.417007206 0.060889612 -0.106598745 0.123828505 0.164394158 0.240435211 0.374355528 0.166569023 -0.074840191 -0.15145513 -0.655628961 -0.57873787 -0.084704303 -0.133273258 0.128561835 sebacate (C10-DC) -0.016081333 -0.231933024 -0.966516514 -0.262063635 -0.274721692 -0.992470114 -0.496867172 0.031621134 -0.349907704 -0.041575989 0.482856188 0.171893777 -0.133222007 0.238377621 0.397695993 0 -0.689021996 0.722869208 0.37800209 0.225506318 0.076554526 sedoheptulose-7-phosphate 0.240615941 0.287217155 0.300866862 0.207292799 0.595487309 0.287069922 0.227788176 0.596157394 0.362430142 -0.206610819 -0.176514516 0 -0.228846048 0.152203768 0.408180756 0.385023611 -0.595615383 -0.068415491 0.618019701 -0.425471636 0.1901487 S-lactoylglutathione 0.510593542 0.528254312 0.245278172 0.428774927 0.778395821 0.623736085 0.009223157 -0.259743222 -1.122308628 -1.122308628 0.445506071 0 -1.122308628 -1.122308628 -1.122308628 -0.090014533 -0.326605352 0.023461496 -1.122308628 0.382127062 0.285708532 S-methylglutathione 0.023694591 -0.005869322 -0.059020622 0.210116821 0.080993383 -0.032622409 0.160258246 0.039516146 0.076380064 0.149959442 0.242209943 0.125379584 0.192138445 -0.051390867 0.151064699 -0.11422162 -0.596977869 0.05806767 0.005835074 0.271797567 0.171081146 stearate (18:0) -0.189117276 0.116848107 0.135955577 -0.490057925 -0.761056413 -0.069938935 -0.119429126 0.035292762 -0.730963273 0.353363989 -1.112789374 0.321074676 0.250639592 0.303176951 0.026874928 0.255816102 -0.3388127 -0.048394429 0.262458602 -1.134290265 0.075436671 stearidonate (18:4n3) -0.354864935 0.710083672 0.779837869 -0.66089152 -0.877928906 0.144371806 0 0.594946777 -1.087082183 0.530733583 -1.097549883 -0.145863118 -0.09618573 0.571123036 0.481751545 0.862713337 -0.499550818 0.422482584 0.176628707 -0.652881715 0.939278631 succinoyltaurine 0.143060585 0.045557383 0.213975686 -0.042257789 0.348238933 0.329387964 0.284400526 0.157505876 0.263973323 -0.018857287 0.124279349 0.162434769 0.037296093 -0.066493928 0.136550659 0.154399127 -0.391698578 -0.214326243 0 0.16817311 0.114064812 sulfate* 0.066529554 0.011704061 0.081483389 -0.129688878 0.158367505 0.164471288 0.101645824 0.198624212 -0.210051795 0.104020934 0.045982024 0.54683821 0.515572875 0.029639507 0.204218478 0 -0.212828148 -0.105964569 0.094207621 -0.131916142 -0.011399104 tartronate (hydroxymalonate) 0 -0.061298386 -0.200577101 -0.466320883 0.047441923 0.25057039 -0.094004289 -0.005087303 -0.127609296 -0.095921682 -0.095701776 0.066512619 -0.18895788 -0.250584129 0.386230903 0.067619764 -0.463720555 0.009818577 -0.049644222 -0.066228413 0.089490841 tauro-beta-muricholate -0.857494789 0.688605287 0.837898246 4.294220971 2.203706829 -0.232183943 1.938524771 0.47478105 1.963364193 -2.18907187 -0.678830934 -2.18907187 4.020218138 0.356372177 0.032080313 -0.387614222 -2.18907187 -0.722440829 -1.468508287 1.655509946 4.15297419 taurochenodeoxycholate -0.860160493 -0.860160493 -0.860160493 2.079433533 -0.465199523 -0.860160493 0 -0.860160493 -0.860160493 -0.860160493 -0.860160493 -0.860160493 1.868361574 -0.860160493 -0.860160493 -0.860160493 -0.860160493 -0.860160493 -0.860160493 -0.276109516 2.382991073 taurocholate -0.786018847 0.749412042 0.746892947 4.528904582 2.282930818 -0.784378083 1.372442663 0.14662704 1.872635494 -1.261907209 -0.488081556 -1.623313826 4.17980473 0.852713144 0.455254712 0.197008859 -1.231705693 -0.171882661 -1.457734949 2.102682828 4.568972381 taurodeoxycholate -1.452461231 0.094095324 -1.452461231 2.608284692 0 -1.452461231 -0.600077417 -1.452461231 -0.051417813 -1.452461231 -1.452461231 -1.452461231 1.709343198 -0.513477018 -1.452461231 -1.452461231 -1.452461231 -1.452461231 -1.452461231 0.152139262 2.835390839 taurohyodeoxycholic acid -1.903765981 -1.903765981 -1.903765981 1.462721436 -0.93291075 -1.903765981 -1.903765981 -1.903765981 -1.506602047 -1.903765981 -1.903765981 -1.903765981 0.474115829 -1.903765981 -1.903765981 -1.903765981 -1.903765981 -1.903765981 -1.903765981 -1.903765981 1.468393016 tauroursodeoxycholate -1.265189468 -1.265189468 -1.265189468 2.342307276 0.101616181 -1.265189468 -0.113122247 -1.265189468 -0.23467465 -1.265189468 -1.265189468 -1.265189468 1.585220138 -1.265189468 -1.265189468 -1.265189468 -1.265189468 -1.265189468 -1.265189468 -0.360754892 2.425291073 tetradecadienoate (14:2)* 0.231555551 -0.488246986 -0.258702745 -0.532531607 -0.454219975 -0.108854192 0.160051978 0.132731468 -0.278310138 0.86077036 0 0.386713318 0.31422434 0.173048365 0.023496523 0.411379306 -0.434619527 -0.257044052 -0.360503124 0.406651764 0.203722113 thiamin diphosphate 0.152167934 0.114748285 0.127557469 -0.132767178 0.138736233 0.210663059 0.038066494 0.228888614 0.112847808 0.023877268 0.411564163 -0.483090682 -0.178449833 -0.115660318 0.51391438 0.197753459 -0.104204617 0.377922699 0.012868555 0 -0.004719246 thiamin monophosphate 0.213957818 -0.074694027 -0.042044027 -0.178652369 -0.030139348 0.035750433 0.057758612 0.028492524 0.199769392 -0.295290458 -0.510381237 -0.172599173 -0.360701413 -0.309774063 -0.224118818 -0.387873292 -0.927586341 -0.436357348 -0.122904465 -0.287719523 0 threonylphenylalanine -0.258539776 -0.563211717 0.427322032 -1.170593448 0 0.029795605 -0.588443763 -0.100825607 -0.643676797 0.027954807 0.270472523 -0.343590927 -0.291383331 -0.065933086 0.417760591 0.126940904 -0.395965062 0.849460688 -0.20863403 0.165865587 0.479994947 thymidine 0.239029453 0.117540053 0.315423796 0.201432988 0.263874411 0.147704761 0.078820934 0.160960201 0.217330457 0.060229756 -0.077097738 0.206767442 0.248482973 0.021770355 0 -0.040557196 -0.163430259 -0.005796006 -0.190777908 0.340555801 0.072026943 thymidine 5'-monophosphate -0.020615891 0.072074586 0.083412763 0.431559239 0.174684229 0.299020216 0.458196283 0.272196829 0.443679104 -0.132689942 -0.240541972 0.233214469 0.099841763 -0.124884996 0.730944418 0.440868138 -0.166295606 0.927527339 0 0.967746413 0.342247719 thymine -0.191004923 -0.591495484 -0.581609161 -0.591495484 0.303821142 -0.01665374 0.504420978 0.215924887 0.3832848 0.040506143 -0.591495484 -0.591495484 -0.52123025 -0.515379195 0.655538511 -0.461242864 -0.591495484 0.914654199 0.372045045 0.512584914 0.205014923 tryptophylglycine -0.157215897 -0.753953208 0.081758214 -0.753953208 -0.138193335 -0.107702623 -0.149557267 -0.486507603 -0.532886617 -0.753953208 -0.154203449 -0.753953208 -0.753953208 -0.365054786 0.32521047 0.423269289 -0.753953208 0.56341537 0.20150709 -0.339537454 0.172813497 tyrosylglycine 0.334308677 -0.175455452 0.582790813 -0.06224997 0.289593608 0.297867733 -0.067388301 0.241206647 0.096567522 -0.221857028 -0.151476091 0 -0.059538232 0.059380544 0.414616593 0.2447502 -0.504613018 0.477818011 0.493026998 -0.203836715 0.316691384 UDP-glucuronate 0.162872293 -0.137533299 0.091935357 -0.053839672 -0.07227535 0.124427215 0.091891145 0.178418426 0.066263363 -0.053773911 0.035271732 0.14264096 0.148214872 0.186916014 0.503430063 0 -0.235020075 0.636972255 0.196423097 0.202484415 0.388183326 urate -0.000325479 0.103019906 0.000389763 0.115868977 0.048418233 0.013133045 -0.204125619 0.129649246 0.09932439 0.152094803 0.097077964 0.225317787 0.249286754 0.065692057 0.209126141 0.092677354 -0.461996795 0 -0.121874884 -0.210545835 0.008103846 uridine 0.089936268 0.068716358 0.165702893 -0.099306464 0.023701146 0 -0.082074529 0.044158671 -0.087803693 0.263745561 0.030943553 0.163236555 0.082350787 0.001573621 0.053840276 0.116092955 -0.304121888 -0.211707551 0.055528151 0.057118495 0.028147917 ursodeoxycholate -0.00600288 -1.241631949 -1.241631949 -1.241631949 -1.241631949 -1.030617786 -0.847957307 -1.241631949 0.560359937 -0.056890927 -0.025274203 -0.373356522 2.51904031 0.239580801 0.00596706 0.029037658 -1.241631949 0.721488386 -0.466515654 0.756396424 0.22846226 valerylglycine -0.381191657 -1.417139835 0.268942927 -0.196954329 -0.354436853 -1.417139835 -0.164034586 0.74361644 0.166897493 -0.18311812 -1.417139835 -1.417139835 -1.417139835 -1.417139835 0.501743519 -0.010321981 -0.207113263 0.350796896 -0.579030203 -0.091887319 0.04338521 valylglutamine -0.071442913 -0.293612459 1.243272513 -0.362913506 0.026104109 -0.067756501 -0.325065369 -0.649169638 -0.209123299 -0.085658359 0.394330965 -0.23604963 -0.447972637 -0.362628155 0 -0.206628979 -0.800257312 0.747974862 -0.351177228 0.125895006 0.482294739 valylglycine 0 -0.843408198 0.787189956 -0.892575174 -0.286164188 -0.268294988 -0.564885382 -0.808521704 -0.329345378 -0.198032647 0.126678946 -0.100673113 -0.507175681 -0.708242767 -0.052226516 0.090506659 -0.540229065 0.78800795 -0.485204814 -0.026472088 0.085152928 valylleucine 0.009100814 -0.22225183 0.930538665 -0.599342712 0.235870462 0.109705113 -0.22370974 -0.298494777 -0.323567244 0.116367491 0.565280938 -0.002497139 -0.343420954 -0.339833108 0.354767402 0 -0.536014706 0.811783767 -0.135117986 0.152812507 0.411673057 X-11580 0.528440578 0.429767159 0.030181704 0.496772033 0.035052445 0.275675858 -0.009890125 0.537611385 0.297497583 -0.177370919 0 0.399516481 0.541074414 0.117945764 0.099026358 -0.03522544 -0.594891767 -0.524452885 0.11269339 -0.380039688 0.289662944 X-11612 -0.537419757 -0.548182434 -0.442120448 -0.48635367 0.10508063 -0.579208738 0.130347755 -0.082623276 0 -0.331373238 -0.819060932 -0.381004135 -0.444680468 -0.417551515 0.705951745 -0.00054258 -0.988833323 0.381022312 0.513663379 -0.311507442 -0.139837352 X-12015 0.207351433 0.008180872 0 0.085366365 0.053054615 0.166190571 0.03001994 -0.167568147 0.337460373 0.246378011 0.171804403 0.164166869 0.020830603 -0.147789567 -0.129316853 -0.243685072 -0.916365345 -0.214607291 -0.139254584 -0.348454906 -0.199048533 X-12027 0.334513485 0.161517698 -0.119897331 0.818120457 0.647603325 0.148173589 0.970568127 1.453040666 1.184277522 0.665874421 -0.546862562 0.308528417 1.273188636 -2.151167522 -2.151167522 -2.151167522 -2.151167522 -2.151167522 -2.151167522 0 0.752488065 X-12104 -0.414274775 -0.339795743 -0.164617817 -0.017051025 -0.4630611 -0.198059014 -0.103837204 -0.597251781 -0.303563869 0.003661955 -0.320043273 -0.334614098 -0.160553516 -0.597251781 0.302987252 0.052591587 -0.557700533 0.478340572 0.092980182 -0.003675414 0.38823055 X-13695 -0.968680117 0.177417366 0.064213567 -0.968680117 -0.20119384 -0.026725943 -0.968680117 -0.968680117 -0.968680117 -0.968680117 -0.968680117 -0.968680117 -0.968680117 0.061118766 0.026030221 -0.54340122 -0.968680117 0.328038372 -0.968680117 -0.968680117 -0.256264954 X-15220 0.094546519 -0.014030557 0.072440665 0.149678735 -0.012594695 -0.023051706 0.375104015 1.339712496 0.14733185 0.572978886 0.366639097 0.436946825 0.344798813 -0.050438637 0.505489804 0.701973494 -0.449880881 -0.074936962 0.081067286 0 0.21089625 X-15503 -0.292856057 -0.729723176 0.519923237 -0.343665777 -0.067331654 -0.041621407 -0.473126301 -0.729723176 -0.084321863 -0.729723176 -0.729723176 -0.061003514 -0.729723176 -0.729723176 0.05383237 -0.412153121 -0.567413832 0.002006878 0.002255068 0.491346403 0.787326872 X-15520 0.069539291 -0.449171827 -0.083440791 -0.363057843 0.083380343 -0.062129346 -0.723647834 0.735721303 -0.307599929 -0.723647834 -0.723647834 -0.723647834 -0.723647834 -0.24206894 0.173493279 -0.723647834 -0.723647834 -0.723647834 -0.723647834 -0.723647834 0.064180365 X-15523 2.220049087 1.85306948 1.825411942 1.629358731 1.217507647 2.08579602 2.27421068 1.497467318 1.376975919 0.272635567 0.013973513 0.399037664 0.009636372 -0.022819871 -0.0674596 -0.041937742 -0.239563243 -0.090398844 0 -0.062645572 -0.04328799 X-17010 0.506025828 0.300049613 0.369313127 -1.1579052 -0.940073925 0.891160593 0.638562496 1.249564625 -1.080842775 -0.056275657 -0.710043523 0.057153502 -0.135722113 -0.570887898 0.20235344 -0.322256868 0.31253949 0.347416391 -0.164717093 -0.822181539 0.071139536 X-17325 -1.203236831 -1.203236831 -0.438755146 -1.203236831 -1.203236831 -1.203236831 -1.203236831 -0.836965291 -1.203236831 -1.203236831 -1.203236831 -1.203236831 -1.203236831 -1.203236831 0.451781783 -0.089483672 0.043293274 -0.792756251 0.692080944 1.144540482 0.758653724 X-18913 -0.241277852 -0.025772832 0.085133901 -0.642835817 -0.048567404 0.089135804 -0.350363077 -0.507133556 -0.642835817 -0.642835817 0.131070485 -0.042845906 0.229246168 0.05070016 -0.507871487 -0.642835817 -0.642835817 0.330153959 -0.642835817 0 -0.294459547 X-21353 0 -0.319574662 0.067687954 -0.498909889 -0.17786351 -0.104473117 0.156722468 -0.186658769 -0.375708239 1.814932905 0.867144828 0.689563986 0.406912738 0.44499605 0.256464768 1.030939628 -0.215842008 0.245989149 -0.110332181 1.285354393 0.68669905 X-21788 0.185357175 0.01594688 -0.162055966 0.131663299 -0.313647827 -0.449545606 -0.5915179 0.629463826 -0.355328989 -0.484286267 -0.048389556 -0.134910019 0.778033715 0 0.461107095 -0.355425419 -0.223481235 0.087076307 -0.200153942 0.346116318 0.10648938 X-21796 0.400778052 0.431412541 0.049164016 -0.002815509 0.27672214 0.237465811 0.119313916 0.418095866 0.210452753 0.233821751 -0.059960753 0.320796037 0.172312259 -0.181836458 0 -0.13684351 -0.057547252 0.097730376 -0.136234968 -0.037376371 -0.064855863 X-22498 -0.333003608 -0.175904369 0.764056459 0.467025323 0.65834479 0.006928921 0.135485583 -1.459055514 0.250597557 -0.578280276 0.540437797 -0.536983119 -1.994408571 -1.994408571 -0.52550942 -0.067582639 -1.994408571 0.00191496 -0.506236769 0.57904231 0 X-22770 0.388750798 0.23754499 -0.183177142 0.035745469 0.14831826 0.361904337 -0.080362235 0.183697483 0.202677724 0.413265873 0.165380178 0.321993877 0.53307502 0.439141537 -0.161017097 -0.142973281 -0.427234252 -0.114532554 0 -0.192810221 0.07144293 X-22771 0.068297703 0.052198421 0.216887993 0.162134459 0.292472991 0.233954154 0.295573756 0.368803595 0.09103494 -0.087622751 0.009231101 -0.045604661 0 -0.015095488 0.189690147 0.240340621 -0.506281901 0.073968293 -0.000487392 0.267390614 0.326114734 X-22772 -0.281144776 -0.263038454 -0.416742496 -0.144284635 -0.513195752 -0.195918475 -0.486271709 0.047295388 -0.401925419 0.324724257 0.16316985 0.404883442 0.123901675 0.004147111 0.187041183 0.461246805 -0.383857404 -0.276499123 0 -0.15167453 0.012644541 X-22773 0.799118057 0.541200844 0.906165421 -0.224502416 -0.295103739 1.089154944 0.390891302 1.096685007 -0.541135292 0.310097144 -0.010594082 0.532931686 -0.360733617 -0.54633076 -0.021275346 0.060181937 0 0.003927342 -0.052687644 -0.149645219 0.130689941 X-22774 0.558957917 0.229458123 0.72055597 -0.425315773 -0.251720225 0.805269256 0.425068351 1.075490753 -0.342094951 0.01807937 -0.092939904 0.410821843 -0.349305532 -0.235784572 0.056257076 -0.155584756 0.012409123 -0.031873078 -0.037035463 -0.165373362 0.155387251 X-22776 -0.159341311 -0.182762247 -0.364254437 -0.306501712 -0.410419559 -0.328789698 -0.719451037 0.281040302 -0.449114411 0.456076116 0.002803092 0.497551582 0.181680459 -0.277672205 0 -0.006818252 -0.126931714 -0.430036522 -0.245184286 -0.267024385 -0.294002119 X-22918 0.140612061 0.276471282 -0.988454749 -0.062592217 -0.130717775 0.170770304 0.251661393 0.266512704 -0.027227007 -0.133027366 -0.272840821 0 0.061591969 -0.07852536 0.463242098 0.221592096 -0.558850203 0.005047442 -0.313916996 0.146150376 0.24489834 X-23890 1.343920818 0.711149929 1.165837435 1.165707077 1.17229112 0.069984111 1.225907778 1.590035142 1.120431658 0.367690141 -0.563547975 -0.270578813 0 -1.209373972 -1.209373972 -1.209373972 -1.209373972 -1.209373972 -1.209373972 -0.173139235 0.42187524 X-24076 0 0.411735725 0.272853471 -0.13086206 0.258096961 0.101095976 0.292706673 0.217510245 0.209475752 0.029310307 0.009306488 -0.042913578 0.11821718 -0.025083765 0.218537913 0.180556847 -0.340633369 -0.031311085 0.255607479 0.256431268 0.274775064 X-24257 -0.028459399 -0.060594722 0.070803321 -0.277677613 0.020248087 -0.178732318 -0.085872414 -0.026480433 -0.209372805 0.533518693 0.593062337 0.278593487 0.534561519 0.399319898 0.597910519 0.693519741 0.003246579 0.243165343 0.362225933 0.453518477 0.303717029 X-24428 -0.520829742 -0.181009692 -0.520829742 -0.293749383 -0.01404191 0.013847462 -0.290129356 -0.215954393 -0.520829742 -0.301576166 -0.214349115 -0.09051425 -0.15994939 -0.13849857 0.19557689 0.055639082 -0.520829742 -0.114182293 -0.184980749 -0.072223219 0.11804626 X-24430 0.529837116 0.125335353 -0.28271894 0.00408718 0 0.516482914 0.646376086 0.62349397 -0.007517457 -0.127228532 -0.228740323 1.024871456 -0.031983975 -0.297366234 -0.741106974 0.124882866 -0.336550183 0.509765613 0.092861958 -0.257102661 0.04021309 X-24541 0.808135313 0.246271036 -0.244533287 -0.0164379 0.386396401 -0.297253028 0.134990143 0.131504673 -0.68411551 0.769092478 0.491190799 -0.593226819 -0.018489299 0.259306093 -0.033629146 -0.28949653 -0.444131755 0.01617206 -0.20959642 0.700344489 0.257617398 X-24642 -1.131453834 -0.049731336 0.270784901 -1.131453834 -1.131453834 -0.463177045 -0.384344596 0.674648619 -1.131453834 -1.131453834 -1.131453834 -1.131453834 -1.131453834 -0.715486004 -0.009337014 -0.925507487 0.503076498 -1.131453834 0 -0.035823401 -0.274664479 X-24952 0.072529023 0.381460168 0.28282192 -0.453840702 -1.380757989 -0.224538722 -0.311819666 -0.12347232 -0.834913763 0.720261843 -0.845115479 0.755238668 0.601453309 0.775975845 0.401102187 0.639648914 -0.847673894 -0.473969123 0.369537538 -0.891092378 0.249777367 X-25009 0.345587478 0.653296624 0.417953654 -0.306078709 0.244523273 0.343270956 -0.08334411 -0.101970529 0.338336214 -0.49005993 -0.029235919 -0.187944079 -1.061600577 -0.176392231 0.327214725 0.052656004 0.252233916 0.708832495 0.328002214 -0.184059016 0.018876122 X-25035 -0.350643365 -0.236645816 -0.073355991 -1.204543286 0.111598513 -0.032307826 0.17402516 -0.415360272 -0.133853497 0.325797698 -0.257365306 -0.198186931 -0.180066584 0.077649475 0.546461469 -0.061055196 -0.528713774 0.981897046 0.000519368 -0.08483527 0.225946847 X-25984 -0.191116439 0 0.289623845 -0.197956375 0.215593377 -0.212383693 -0.554618983 -0.278071205 -0.670812297 -0.215444942 -0.058915317 -0.197999018 -0.710539437 -0.40276043 0.347005852 0.304674474 -0.854296051 -0.420259253 0.504404355 -0.182607756 0.164407822 X-26062 -1.941380905 -1.388995155 -0.924805519 -1.941380905 -1.941380905 -1.941380905 -1.941380905 -1.941380905 -0.250985288 2.033386319 0.812186466 0.316911915 0.024956049 1.678501529 0.580681804 1.612020667 -0.025594829 -0.867002838 -0.209609162 -0.113260137 1.054889666 X-26127 0.004992291 -0.334589265 -1.641997361 -0.885195643 0.229091057 -0.046096497 -1.641997361 -0.211078962 -0.758397616 -1.232771468 -0.02481681 -1.641997361 -1.641997361 -0.704932735 -0.005017339 0.129741711 -0.423600916 -0.896689212 0.316596398 -0.51722012 0.066388737 xanthosine -0.104552948 -0.170657088 -0.008836689 -0.306598066 -0.109327275 -0.079873534 -0.443771337 -0.137352312 -0.216238805 -0.027452047 0.131636307 0.140602648 -0.159993952 -0.376913296 0.382991991 0.246761524 -0.314505765 0.133088688 0.290842724 0 0.349649579 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY PATHWAY_SORTORDER TYPE INCHIKEY SMILES CAS CHEMSPIDER HMDB KEGG PUBCHEM PLATFORM (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 1643 NAMED CC(CCCCCCCCCCCCCC(O)=O)C HMDB0061859 C16995 8181,17903417 Neg (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 1649 NAMED YETXGSGCWODRAA-UHFFFAOYAR OC(CCCCCCCCCCCCCCCC(C)C)=O 2724-59-6 2340933 HMDB0037397 3083779 Neg (2 or 3)-decenoate (10:1n7 or n8) Lipid Medium Chain Fatty Acid 1499 NAMED CCCCCCC/C=C/C(O)=O Neg 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 6219 NAMED OC1=C(O)C(OS(=O)(O)=O)=CC=C1 HMDB0060018,HMDB0060016 92013662,54110629 Neg 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1220 NAMED MPCAJMNYNOGXPB-SLPGGIOYBT O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 154-58-5 HMDB0002712 C07326 64960 Neg 10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid 1532 NAMED GDTXICBNEOEPAZ-FPLPWBNLBM O=C(O)CCCCCCCC/C=CCCCCCC 29743-97-3 4471860 HMDB0060038 5312435 Neg 10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1541 NAMED BBOWBNGUEWHNQZ-KTKRTIGZBX O=C(O)CCCCCCCC/C=CCCCCCCCC 73033-09-7 4471938 HMDB0013622 5312513 Neg 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 2031 NAMED CQSLTKIXAJTQGA-FLIBITNWBI CCCCCC(C(C/C=CCCCCCCCC(O)=O)O)O 263399-35-5 8412123 HMDB0004705 C14829 10236635 Neg 12-HETE Lipid Eicosanoid 2142 NAMED ZNHVWPKMFKADKW-VXBMJZGYBY OC(CCC/C=CCC=C/C=C/C(C/C=CCCCCC)O)=O 73837-14-6,71030-37-0 21509475 HMDB0006111 C14777 5283155 Neg 12-HHTrE Lipid Eicosanoid 2149 NAMED KUKJHGXXZWHSBG-WBGSEQOABE O[C@@H](CCCCC)/C=C/C=C/C/C=CCCCC(O)=O 54397-84-1 4446265 HMDB0012535 C20388 5283141 Neg 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 2015 NAMED OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O HMDB0004670,HMDB0004667 C14767,C14762 5312830,5282945,1424,5282947,5282944 Neg 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 2011 NAMED 4000 OC(CCCCCCCCCCCCCCCO)=O 506-13-8 10034 HMDB0006294 C18218 10466 Neg 18-methylnonadecanoate (i20:0) Lipid Fatty Acid, Branched 1654 NAMED UCDAVJCKGYOYNI-UHFFFAOYAP OC(CCCCCCCCCCCCCCCCC(C)C)=O 3584985 4383090 Neg 1-arachidonoyl-GPA (20:4) Lipid Lysophospholipid 2593 NAMED CCCCCC=C/C/C=CC/C=CC/C=CCCCC(OCC(O)COP(O)(O)=O)=O 799268-65-8 HMDB0062312 42607498 Neg 1-arachidonoyl-GPC (20:4n6)* Lipid Lysophospholipid 2636 NAMED LAXQYRRMGGEGOH-JXRLJXCWBN C[N+](C)(C)CCOP(OC[C@@](O)([H])COC(CCCC=C/CC=C/C/C=CC/C=CCCCCC)=O)([O-])=O 21403155 HMDB0010395 C05208 24779476 Neg 1-arachidonoyl-GPE (20:4n6)* Lipid Lysophospholipid 2687 NAMED ROPRRXYVXLDXQO-XSQXPFHXBE NCCOP(OC[C@@](O)([H])COC(CCCC=C/CC=C/C/C=CC/C=CCCCCC)=O)(O)=O 21403171 HMDB0011517 42607465 Neg 1-arachidonoyl-GPI (20:4)* Lipid Lysophospholipid 2732 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061690 121596217 Neg 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 2863 NAMED DCPCOKIYJYGMDN-DOFZRALJBT O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)OCC(O)CO 35474-99-8 4445452 HMDB11578 C13857 16019980,5282281 Neg 1-carboxyethylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 391 NAMED O=C(O)C(C(C)CC)NC(C)C(O)=O Neg 1-carboxyethylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 340 NAMED O=C(O)C(NC(C)C(O)=O)CC(C)C Neg 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 146 NAMED O=C(O)C(NC(C)C(O)=O)CC1=CC=CC=C1 19276386 59100900 Neg 1-carboxyethyltyrosine Amino Acid Tyrosine Metabolism 164 NAMED O=C(O)C(NC(C)C(O)=O)CC1=CC=C(O)C=C1 Neg 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 420 NAMED CC(C)C(NC(C)C(O)=O)C(O)=O Neg 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 2862 NAMED OCC(O)COC(CCCCCC/C=CC/C=CC/C=CCCCCC)=O HMDB0011577 Neg 1-dihomo-linoleoylglycerol (20:2) Lipid Monoacylglycerol 2885 NAMED QRBGFYBOCBYOSN-HZJYTTRNBF O=C(OCC(O)CO)CCCCCCCCCC=C/C/C=CCCCCC 21403143 Neg 1-eicosapentaenoylglycerol (20:5)* Lipid Monoacylglycerol 2864 NAMED DFRRSBYSSXKROX-GABUGCEHBQ OC[C@@](O)([H])COC(CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 24765798 HMDB11580 53480988 Neg 1-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 2878 NAMED CCCCCC/C=CCCCCCCCCC(OCC(O)CO)=O 58191491 Neg 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 2858 NAMED XQBHBEXBUZDCRY-QNEBEIHSBO O=C(OCC(O)CO)CCCCC=C/CC=C/CC=C/CCCCC 124151-74-2 21403134 HMDB0011569 53480978 Neg 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 2857 NAMED WECGLUPZRHILCT-HZJYTTRNBQ CCCCC/C=CC/C=CCCCCCCCC(OCC(O)CO)=O 2277-28-3 4446589 HMDB0011568 5283469 Neg 1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid 2716 NAMED [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O HMDB0240600 Neg 1-linoleoyl-GPI (18:2)* Lipid Lysophospholipid 2726 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0240597 11124828 Neg 1-margaroylglycerol (17:0) Lipid Monoacylglycerol 2854 NAMED SVUQHVRAGMNPLW-UHFFFAOYAY OCC(O)COC(CCCCCCCCCCCCCCCC)=O 68002-72-2 96316 107036 Neg 1-meadoylglycerol (20:3n9)* Lipid Monoacylglycerol 2880 NAMED CCCCCCCC/C=CC/C=CC/C=CCCCC(OCC(O)CO)=O Neg 1-methyl-5-imidazolelactate Amino Acid Histidine Metabolism 93 NAMED MXETUSMIYKMMAT-UHFFFAOYAG CN1C=NC=C1CC(O)C(O)=O 2022510-60-5 65563369 Neg 1-myristoylglycerol (14:0) Lipid Monoacylglycerol 2849 NAMED DCBSHORRWZKAKO-UHFFFAOYAJ O=C(CCCCCCCCCCCCC)OCC(O)CO 75685-84-6 71382 HMDB0011561 C01885 10957631 Neg 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 2856 NAMED RZRNAYUHWVFMIP-KTKRTIGZBM O=C(OCC(O)CO)CCCCCCC/C=CCCCCCCCC 111-03-5 4446588 HMDB0011567 5283468 Neg 1-oleoyl-GPG (18:1)* Lipid Lysophospholipid 2714 NAMED O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O 34999689 HMDB0240602 Neg 1-oleoyl-GPI (18:1) Lipid Lysophospholipid 2724 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061693 86289645 Neg 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 2853 NAMED CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O HMDB0011565 Neg 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 2852 NAMED QHZLMUACJMDIAE-UHFFFAOYAU O=C(CCCCCCCCCCCCCCC)OCC(O)CO 542-44-9 14201 HMDB0011564 14900 Neg 1-palmitoyl-GPA (16:0) Lipid Lysophospholipid 2583 NAMED YNDYKPRNFWPPFU-GOSISDBHBW OP(OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O)(O)=O 17618-08-5 4925335 HMDB00327 C04036 6419701 Neg 1-palmitoyl-GPI (16:0) Lipid Lysophospholipid 2718 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061695 71296207 Neg 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 2851 NAMED QSKPZDMBULYMDQ-UHFFFAOYAZ O=C(CCCCCCCCCCCCCC)OCC(O)CO 104140-07-0 165667 190750 Neg 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 448 NAMED OC(C(O)=O)C(O)/C=C/SC HMDB0240388 Neg 2,4-di-tert-butylphenol Xenobiotics Chemical 6178 NAMED CC(C)(c1cc(C(C)(C)C)c(O)cc1)C 96-76-4 Neg 2,8-quinolinediol sulfate Xenobiotics Food Component/Plant 4778 NAMED O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1 HMDB0240658 Neg 2-amino-p-cresol sulfate Xenobiotics Benzoate Metabolism 4555 NAMED CC1=CC(N)=C(OS(=O)(O)=O)C=C1 Neg 2-aminophenol sulfate Xenobiotics Food Component/Plant 5251 NAMED VSTZVCJQGSLNLL-UHFFFAOYAM NC1=CC=CC=C1OS(O)(=O)=O 158022 HMDB0061116 181670 Neg 2-arachidonoylglycerol (20:4) Lipid Monoacylglycerol 2874 NAMED RCRCTBLIHCHWDZ-DOFZRALJBN CCCCCC=C/CC=C/CC=C/C/C=CCCCC(OC(CO)CO)=O 53847-30-6 4445451 HMDB0004666 C13856 5282280 Neg 2'-deoxyadenosine 5'-monophosphate Nucleotide Purine Metabolism, Adenine containing 4168 NAMED KHWCHTKSEGGWEX-UHFFFAOYAP NC1=C2C(N(C3C([H])C(O)C(COP(O)(O)=O)O3)C=N2)=NC=N1 653-63-4 601 HMDB0000905 C00360 12599 Neg 2'-deoxyguanosine Nucleotide Purine Metabolism, Guanine containing 4201 NAMED YKBGVTZYEHREMT-KVQBGUIXBI OC1=C(N=CN2C(CC3O)OC3CO)C2=NC(N)=N1 961-07-9 163230 HMDB0000085 C00330 135398592 Neg 2'-deoxyinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4128 NAMED VGONTNSXDCQUGY-RRKCRQDMBC OC[C@@H]1[C@H](C[C@H](N2C=NC3=C2N=CN=C3O)O1)O 890-38-0 58569 HMDB0000071 C05512 135398593 Neg 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 4236 NAMED MXHRCPNRJAMMIM-SHYZEUOFBK O=C(NC1=O)N(C=C1)C(CC2O)OC2CO 951-78-0 13118 HMDB0000012 C00526 13712 Neg 2-dihomo-linoleoylglycerol (20:2)* Lipid Monoacylglycerol 2861 NAMED OCC(OC(CCCCCCC/C=CC/C=CCCCCCCC)=O)CO Neg 2-docosahexaenoylglycerol (22:6)* Lipid Monoacylglycerol 2876 NAMED NHNGEAQTTQPSCX-KUBAVDMBBH O=C(OC(CO)CO)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC 24765781 HMDB0011557 46896303 Neg 2-heptadecenoylglycerol (17:1)* Lipid Monoacylglycerol 2879 NAMED OCC(OC(CCCCCCCC/C=CCCCCCC)=O)CO Neg 2-hydroxyarachidate* Lipid Fatty Acid, Monohydroxy 1974 NAMED CPLYLXYEVLGWFJ-UHFFFAOYAX CCCCCCCCCCCCCCCCCCC(O)C(O)=O 4395406 5225199 Neg 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 1963 NAMED GHPVDCPCKSNJDR-UHFFFAOYAC OC(C(O)=O)CCCCCCCC 5393-81-7 20195 HMDB0094656 21488 Neg 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 1961 NAMED JKRDADVRIYVCCY-UHFFFAOYAG O=C(C(CCCCCC)O)O 617-73-2 84994 HMDB0002264 94180,6995013,5312860 Neg 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 1969 NAMED JGHSBPIZNUXPLA-UHFFFAOYAI O=C(O)C(O)CCCCCCCCCCCCCC 764-67-0 83805 HMDB0031057 12575964,92836,11065598 Neg 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 1972 NAMED KIHBGTRZFAVZRV-UHFFFAOYAD OC([C@H](O)CCCCCCCCCCCCCCCC)=O 629-22-1 62625 HMDB0062549 C03042,C03045 439887,439885,69417 Neg 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 2873 NAMED IEPGNWMPIFDNSD-HZJYTTRNBY O=C(OC(CO)CO)CCCCCCC/C=CC/C=CCCCCC 3443-82-1 4517636 HMDB0011538 5365676 Neg 2-myristoylglycerol (14:0) Lipid Monoacylglycerol 2868 NAMED TVIMZSOUQXNWHO-UHFFFAOYAT O=C(CCCCCCCCCCCCC)OC(CO)CO 27214-38-6 121585 HMDB0011530 137938 Neg 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 2872 NAMED UPWGQKDVAURUGE-KTKRTIGZBO O=C(OC(CO)CO)CCCCCCC/C=CCCCCCCCC 3443-84-3 4478086 HMDB0011537 5319879 Neg 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 4224 NAMED SXUXMRMBWZCMEN-ZOQUXTDFBL CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O 2140-76-3 92343 HMDB0240328 102212 Neg 2-oxindole-3-acetate Xenobiotics Food Component/Plant 4782 NAMED ILGMGHZPXRDCCS-UHFFFAOYAC O=C(NC1=C2C=CC=C1)C2CC(O)=O 2971-31-5 2338343 HMDB0035514 3080590 Neg 2-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 2870 NAMED CCCCCC/C=C/CCCCCCCC(OC(CO)CO)=O HMDB0011534 53480960 Neg 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 2869 NAMED BBNYCLAREVXOSG-UHFFFAOYAG OCC(CO)OC(CCCCCCCCCCCCCCC)=O 23470-00-0 110006 HMDB0011533 123409 Neg 2-palmitoyl-GPC (16:0)* Lipid Lysophospholipid 2602 NAMED NEGQHKSYEYVFTD-HSZRJFAPBY OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O 21403165 HMDB0061702 15061532 Neg 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 2671 NAMED KIHAGWUUUHJRMS-JOCHJYFZBB OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O 24769218 HMDB0011129 90658453,53480667 Neg 3-(3-hydroxyphenyl)propionate sulfate Xenobiotics Benzoate Metabolism 4569 NAMED IQWLPDPKVFZEOK-UHFFFAOYAQ OS(OC1=CC=CC(CCC(O)=O)=C1)(=O)=O 86321-32-6 162993 HMDB0094710 187488 Neg 3-(4-hydroxyphenyl)lactate Amino Acid Tyrosine Metabolism 181 NAMED JVGVDSSUAVXRDY-UHFFFAOYAV OC(C(O)=O)CC1=CC=C(O)C=C1 6482-98-0 9010 HMDB0000755 C03672 9378 Neg 3,5-dichloro-2,6-dihydroxybenzoic acid Xenobiotics Chemical 6260 NAMED ClC1=C(O)C(C(O)=O)=C(O)C(Cl)=C1 24339141 24721632 Neg 3-bromo-5-chloro-2,6-dihydroxybenzoic acid* Xenobiotics Chemical 6261 NAMED OC(C1=C(O)C(Cl)=CC(Br)=C1O)=O 134581543 Neg 3'-dephospho-acetyl-CoA Cofactors and Vitamins Pantothenate and CoA Metabolism 4342 NAMED XEFUABMMGJVHSD-ZSJPKINUBB O[C@@H]([C@H](N1C2=NC=NC(N([H])[H])=C2N=C1)O[C@@H]3COP(OP(OCC(C)(C)[C@H](C(N([H])CCC(N([H])CCSC(C)=O)=O)=O)O)(O)=O)(O)=O)[C@@H]3O 168079 193680 Neg 3'-dephospho-CoA-glutathione* Amino Acid Glutathione Metabolism 592 NAMED CC(COP(O)(OP(O)(OC[C@]1([H])[C@](O)([H])[C@@H](O)[C@@](N2C=NC3=C2N=CN=C3N)([H])O1)=O)=O)(C(O)C(NCCC(NCCSSC[C@@](NC(CC[C@H](N)C(O)=O)=O)([H])C(NCC(O)=O)=O)=O)=O)C Neg 3'-dephosphocoenzyme A Cofactors and Vitamins Pantothenate and CoA Metabolism 4341 NAMED KDTSHFARGAKYJN-IBOSZNHHBK SCCNC(CCNC([C@H](O)C(C)(C)COP(OP(OC[C@H]([C@H]1O)O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)(O)=O)(O)=O)=O)=O 3633-59-8 392407 HMDB0001373 C00882 444485 Neg 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 1983 NAMED FYSSBMZUBSBFJL-UHFFFAOYAJ OC(CC(O)=O)CCCCCCC 5561-87-5 24790 HMDB0002203 26612 Neg 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 1980 NAMED HPMGFDVTYHWBAG-UHFFFAOYAJ CCCC(O)CC(O)=O 10191-24-9 133518 HMDB0061652,HMDB0010718 151492 Neg 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 1986 NAMED MUCMKTPAZLSKTL-UHFFFAOYAV OC(CC(CCCCCCCCC)O)=O 53941-38-1 85026 HMDB0000387 94216 Neg 3-hydroxymyristate Lipid Fatty Acid, Monohydroxy 1987 NAMED ATRNZOYKSNPPBF-UHFFFAOYAM CCCCCCCCCCCC(O)CC(O)=O 3422-31-9 15252 HMDB0061656 16064 Neg 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 1981 NAMED NDPLAKGOSZHTPH-UHFFFAOYAI OC(CC(O)=O)CCCCC 88930-08-9 24791 HMDB0001954 C20793 26613 Neg 3-hydroxyoleate* Lipid Fatty Acid, Monohydroxy 1991 NAMED CCCCCCCC/C=C/CCCCCC(O)CC(O)=O Neg 3-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 1988 NAMED CBWALJHXHCJYTE-UHFFFAOYAR OC(CC(O)=O)CCCCCCCCCCCCC 928-17-6 266538 HMDB0010734 15569776 Neg 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 1990 NAMED POMQYTSPMKEQNB-UHFFFAOYAI OC(CC(O)CCCCCCCCCCCCCCC)=O 45261-96-9 4446034 HMDB10737 5282907 Neg 3-hydroxytridecanoate Lipid Fatty Acid, Monohydroxy 1984 NAMED CWSNHZHHWHLJIM-UHFFFAOYAP CCCCCCCCCCC(O)CC(O)=O 32602-69-0 4472174 HMDB0061655 5312749 Neg 3-indoleglyoxylic acid Xenobiotics Food Component/Plant 5215 NAMED DWLVFWDCSFTDOD-UHFFFAOYAW OC(C(C1=CNC2=C1C=CC=C2)=O)=O 1477-49-2 66497 73863 Neg 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 322 NAMED BXFFHSIDQOFMLE-UHFFFAOYAB O=S(OC2=CNC1=CC=CC=C12)(O)=O 2642-37-7 9840 HMDB0000682 10258 Neg 3-methylhistidine Amino Acid Histidine Metabolism 72 NAMED JDHILDINMRGULE-LURJTMIEBU N[C@H](C(O)=O)CC1=CN=CN1C 368-16-1 58494 HMDB0000479 C01152 64969 Neg 3-phenylpropionate (hydrocinnamate) Xenobiotics Benzoate Metabolism 4575 NAMED XMIIGOLPHOKFCH-UHFFFAOYAR OC(CCC1=CC=CC=C1)=O 501-52-0 10181339 HMDB0000764 C05629 107 Neg 3-phosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1237 NAMED IACAHGYCKIUESG-REWHXWOFAW OC(C(O)=O)COP(O)(O)=O 80731-10-8 10669764 HMDB0000807 C00597 724 Neg 4-chlorobenzoic acid Xenobiotics Chemical 6267 NAMED O=C(O)C1=CC=C(Cl)C=C1 74-11-3 C02370 6318 Neg 4-ethylcatechol sulfate Xenobiotics Benzoate Metabolism 4505 NAMED OC1=CC=C(CC)C=C1OS(=O)(O)=O Neg 4-HDoHE Lipid Docosanoid 2068 NAMED IFRKCNPQVIJFAQ-PQVBWYSWBE OC(CCC(O)=O)/C=C/C=CC/C=CC/C=CC/C=CC/C=CCC 90906-40-4 23246766 Neg 4-hydroxycinnamate Xenobiotics Food Component/Plant 5182 NAMED NGSWKAQJJWESNS-ZZXKWVIFBJ OC(/C=C/C1=CC=C(C=C1)O)=O 501-98-4 553148 HMDB0002035 C00811 637542 Neg 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 4471 NAMED ZMHLUFWWWPBTIU-UHFFFAOYAI O=C(NCC(O)=O)C1=CC=C(O)C=C1 2482-25-9 133104 HMDB0013678 151012 Neg 4-hydroxynonenal Lipid Fatty Acid, Oxidized 2054 NAMED JVJFIQYAHPMBBX-UHFFFAOYAI CCCCCC(/C=C/C=O)O 128946-65-6,75899-68-2 1630 HMDB0004362 C21642 5283344 Neg 4-hydroxy-nonenal-glutathione Amino Acid Glutathione Metabolism 591 NAMED O=C([C@@](CSC1CC(OC1CCCCC)O)(NC(CC[C@](N)(C(O)=O)[H])=O)[H])NCC(O)=O 99927-70-5 HMDB0240578 92970719 Neg 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 175 NAMED KKADPXVIOXHVKN-UHFFFAOYAH OC1=CC=C(CC(C(O)=O)=O)C=C1 156-39-8 954 HMDB0000707 C01179 979 Neg 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 4506 NAMED OC1=CC(C)=CC=C1OS(O)(=O)=O HMDB0240459 54104170 Neg 4-methylhexanoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 1810 NAMED CCC(C)CCC(NCC(O)=O)=O Neg 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 4526 NAMED IETVQHUKTKKBFF-UHFFFAOYAU O=S(OC1=CC=C(C=C)C=C1)(O)=O 2628-17-3 4932200 HMDB0062775 C05627 6426766 Neg 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 4223 NAMED ZPTBLXKRQACLCR-XVFCMESIBI OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 5627-05-4 85115 HMDB0000497 94312 Neg 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 1505 NAMED IJBFSOLHRKELLR-FPLPWBNLBG CCCCCCC=C/CCCC(O)=O 2430-94-6 4471803 HMDB0000529 5312378 Neg 5-KETE Lipid Eicosanoid 2150 NAMED 4000 CCCCCC=C/CC=C/CC=C/C=C/C(CCCC(O)=O)=O 106154-18-1 1765 HMDB0010217 C14732 5353355 Neg 5-methyl-2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 4266 NAMED LUCHPKXVUGJYGU-XLPZGREQBL O[C@H]1C[C@H](N2C=C(C)C(N)=NC2=O)O[C@@H]1CO 838-07-3 389065 HMDB0002224 C03592 440055 Neg 5-methyltetrahydrofolate (5MeTHF) Cofactors and Vitamins Folate Metabolism 4390 NAMED ZNOVTXRBGFNYRX-UHFFFAOYAM CN1C(C2=O)=C(NC(N)=N2)NCC1CNC3=CC=C(C(NC(C(O)=O)CCC(O)=O)=O)C=C3 68792-52-9,68703-91-3 143 HMDB0001396 C00440 3729 Neg 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 4225 NAMED DWRXFEITVBNRMK-JXOAFFINBW O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O 1463-10-1 393058 HMDB0000884 445408 Neg 5-oxoproline Amino Acid Glutathione Metabolism 579 NAMED ODHCTXKNWHHXJC-VKHMYHEABY O=C1CC[C@@H]([C@@](O)=O)N1 98-79-3 7127 HMDB0000267 C02237,C01879 439685,7405 Neg 6-phosphogluconate Carbohydrate Pentose Phosphate Pathway 1246 NAMED BIRSGZKFKXLSJQ-SQOUGZDYBT O=P(OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C(O)=O)O)(O)O 921-62-0,53411-70-4 82615 HMDB0001316 C00345 91493 Neg 7-ketodeoxycholate Lipid Secondary Bile Acid Metabolism 3538 NAMED RHCPKKNRWFXMAT-RRWYKFPJBR [H][C@]1([C@]2(C)[C@](CC1)([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)=O)[C@H](C)CCC(O)=O 911-40-0 163659 HMDB0000391 188292 Neg 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 4187 NAMED FZWGECJQACGGTI-UHFFFAOYAT O=C1C(N2C)=C(N=C2)N=C(N)N1 578-76-7 10883 HMDB0000897 C02242 135398679 Neg 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 2032 NAMED XEBKSQSGNGRGDW-YFHOEESVBC CCCCC/C=CCC(C(CCCCCCCC(O)=O)O)O 263399-34-4 8142232 HMDB0004704 C14828 9966640 Neg acetyl CoA Lipid Fatty Acid Metabolism 1474 NAMED ZSLZBFCDCINBPY-ZSJPKINUBJ NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](OP(O)(O)=O)[C@@H](COP(OP(OCC(C)(C)[C@H](O)C(NCCC(NCCSC(C)=O)=O)=O)(O)=O)(O)=O)O3 102029-73-2 392413 HMDB0001206 C00024 444493 Neg aconitate [cis or trans] Energy TCA Cycle 1442 NAMED HMDB0000958,HMDB000072 C004174,C02341 444212,643757 Neg adenosine 2'-monophosphate (2'-AMP) Nucleotide Purine Metabolism, Adenine containing 4142 NAMED NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](OP(O)(O)=O)([H])[C@@](O)([H])[C@](CO)([H])O3 130-49-4 HMDB0011617 C00946 94136 Neg adenosine 3',5'-cyclic monophosphate (cAMP) Nucleotide Purine Metabolism, Adenine containing 4143 NAMED IVOMOUWHDPKRLL-UHFFFAOYAA NC1=NC=NC2=C1N=CN2C3OC(CO4)C(OP4(O)=O)C3O 60-92-4 268 HMDB0000058 C00575 6076 Neg adenosine 3',5'-diphosphate Nucleotide Purine Metabolism, Adenine containing 4145 NAMED WHTCPDAXWFLDIH-JGXIIKAGBH OC(C1OP(O)(O)=O)C(OC1COP(O)(O)=O)N2C(N=CN=C3N)=C3N=C2 75431-54-8 19951095 HMDB0000061 C00054 159296 Neg adenosine 5'-diphosphate (ADP) Nucleotide Purine Metabolism, Adenine containing 4139 NAMED XTWYTFMLZFPYCI-KQYNXXCUBP NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](COP(OP(O)(O)=O)(O)=O)([H])O3 20398-34-9 5800 HMDB0001341 C00008 6022 Neg adenosine 5'-diphosphoribose (ADP-ribose) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4327 NAMED SDMADEZQMYCSNO-UHFFFAOYAX NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(OP(O)(OC4OC(C(C4O)O)CO)=O)=O 68414-18-6 3674071 HMDB0001178 C00301 192 Neg adenylosuccinate Nucleotide Purine Metabolism, Adenine containing 4146 NAMED OFBHPPMPBOJXRT-UHFFFAOYAA OC(C1O)C(OC1COP(O)(O)=O)N2C(N=CN=C3NC(C(O)=O)CC(O)=O)=C3N=C2 19046-78-7 190 HMDB0000536 C03794 440122 Neg adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1576 NAMED TWSWSIQAPQLDBP-CGRWFSSPBH O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O 2091-25-0 4445971 HMDB0002226 C16527 5282844,5497181 Neg arachidate (20:0) Lipid Long Chain Saturated Fatty Acid 1518 NAMED VKOBVWXKNCXXDE-UHFFFAOYAB CCCCCCCCCCCCCCCCCCCC(O)=O 506-30-9 10035 HMDB0002212 C06425 10467 Neg benzoate Xenobiotics Benzoate Metabolism 4477 NAMED WPYMKLBDIGXBTP-UHFFFAOYAD OC(C1=CC=CC=C1)=O 65-85-0 238 HMDB0001870 C00180 243 Neg beta-citrylglutamate Amino Acid Glutamate Metabolism 56 NAMED GAQNUGISBQJMKO-UHFFFAOYAK OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O 73590-26-8 19992713 C20775 189741 Neg beta-muricholate Lipid Primary Bile Acid Metabolism 3464 NAMED DKPMWHFRUGMUKF-CWNVCPLQBG CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(O)=O 2393-59-1 2340919 HMDB0000415 C17726 5283853 Neg biopterin Cofactors and Vitamins Tetrahydrobiopterin Metabolism 4391 NAMED LHQIJBMDNUYRAM-DZSWIPIPBD O=C1C2=NC([C@H](O)[C@H](O)C)=CNC2=NC(N)=N1 22150-76-1 392795 HMDB0000468 C06313 445040 Neg butyrylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1770 NAMED WPSSBBPLVMTKRN-UHFFFAOYAS O=C(CNC(CCC)=O)O 20208-73-5 79766 HMDB0000808 88412 Neg caprate (10:0) Lipid Medium Chain Fatty Acid 1495 NAMED GHVNFZFCNZKVNT-UHFFFAOYAC CCCCCCCCCC(O)=O 334-48-5 2863 HMDB0000511 C01571 2969 Neg caproate (6:0) Lipid Medium Chain Fatty Acid 1490 NAMED FUZZWVXGSFPDMH-UHFFFAOYAY CCCCCC(O)=O 142-62-1 8552 HMDB0000535 C01585 8892 Neg caprylate (8:0) Lipid Medium Chain Fatty Acid 1492 NAMED WWZKQHOCKIZLMA-UHFFFAOYAH CCCCCCCC(O)=O 124-07-2 370 HMDB0000482 C06423 379 Neg catechol sulfate Xenobiotics Benzoate Metabolism 4499 NAMED MZPWKJZDOCIALD-UHFFFAOYAC O=S(OC1=C(O)C=CC=C1)(O)=O 4918-96-1 2341024 HMDB0059724 3083879 Neg chenodeoxycholate Lipid Primary Bile Acid Metabolism 3457 NAMED C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H] 474-25-9,474-24-9 HMDB0000518 C02528 10133 Neg cholate Lipid Primary Bile Acid Metabolism 3454 NAMED BHQCQFFYRZLCQQ-OELDTZBJBZ O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1 81-25-4 HMDB0000619 C00695 221493 Neg cinnamoylglycine Xenobiotics Food Component/Plant 4854 NAMED YAADMLWHGMUGQL-VOTSOKGWBK O=C(NCC(O)=O)/C=C/C1=CC=CC=C1 16534-24-0 618829 HMDB0011621 709625 Neg cis-4-decenoate (10:1n6)* Lipid Medium Chain Fatty Acid 1496 NAMED XKZKQTCECFWKBN-SREVYHEPBE OC(CCC=C/CCCCC)=O 505-90-8 4471776 HMDB0004980 5282726 Neg citrate Energy TCA Cycle 1440 NAMED KRKNYBCHXYNGOX-UHFFFAOYAM OC(CC(CC(O)=O)(O)C(O)=O)=O 77-92-9 305 HMDB0000094 C00158 311 Neg CoA-glutathione* Amino Acid Glutathione Metabolism 593 NAMED JYKWMJBUIXNJOG-JHKACSFWBF O[C@H]1[C@H](N2C(N=CN=C3N)=C3N=C2)O[C@H](COP(OP(OCC(C)(C)C(C(NCCC(NCCSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)=O)=O)O)(O)=O)(O)=O)[C@H]1OP(O)(O)=O 6477-52-7 10128089 C00920 46873828 Neg coenzyme A Cofactors and Vitamins Pantothenate and CoA Metabolism 4343 NAMED RGJOEKWQDUBAIZ-UHFFFAOYAQ CC(COP(O)(OP(O)(OCC1OC(N2C=NC3=C2N=CN=C3N)C(C1OP(O)(O)=O)O)=O)=O)(C(C(NCCC(NCCS)=O)=O)O)C 85-61-0,18439-24-2 311 HMDB0001423 C00010 87642 Neg corticosterone Lipid Corticosteroids 3298 NAMED OMFXVFTZEKFJBZ-HJTSIMOOBD CC(C(CC1)=CC2=O)(CC2)C3C1C(CCC4C(CO)=O)C4(C)CC3O 50-22-6 5550 HMDB0001547 C02140 5753 Neg dehydroascorbate Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4352 NAMED SBJKKFFYIZUCET-UHFFFAOYAZ OCC(C1OC(C(C1=O)=O)=O)O 490-83-5 812 HMDB0001264 C05422 440667 Neg deoxycholate Lipid Secondary Bile Acid Metabolism 3480 NAMED KXGVEGMKQFWNSR-LLQZFEROBK CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O 83-44-3 389318 HMDB0000626 C04483 222528,440355 Neg dihomo-linoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1571 NAMED XSXIVVZCUAHUJO-HZJYTTRNBM O=C(O)CCCCCCCCC/C=CC/C=CCCCCC 2091-39-6 4944228 HMDB0005060 C16525 6439848 Neg dihomo-linolenate (20:3n3 or n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1573 NAMED AHANXAKGNAKFSK-PDBXOOCHBM CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O 17046-59-2 4471954 HMDB0002925 C03242 5280581 Neg docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1578 NAMED HVGRZDASOHMCSK-AVQMFFATBO CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O 7370-49-2 4445934 HMDB0061714 C16533 5282807 Neg docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1564 NAMED MBMBGCFOFBJSGT-KUBAVDMBBZ CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O 6217-54-5 393183 HMDB0002183 C06429 445580 Neg docosapentaenoate (n3 DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1563 NAMED YUFFSWGQGVEMMI-RCHUDCCIBW O=C(O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC 2234-74-4 HMDB0006528,HMDB0001976 C16513 6441454 Neg docosapentaenoate (n6 DPA; 22:5n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1577 NAMED AVKOENOBFIYBSA-WMPRHZDHBF OC(CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)=O 25182-74-5 4945614 HMDB0001976 C16513 6441454 Neg docosatrienoate (22:3n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1565 NAMED WBBQTNCISCKUMU-IUQGRGSQBT CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(O)=O 59708-86-0 4471981 HMDB0002823 C16534 5312556 Neg docosatrienoate (22:3n6)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1575 NAMED CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(O)=O 75955220 Neg dodecadienoate (12:2)* Lipid Fatty Acid, Dicarboxylate 1690 NAMED CCCCC/C=CC/C=CCC(O)=O 25480 Neg eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1561 NAMED JAZBEHYOTPTENJ-JLNKQSITBZ O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC 10-2005-9,10417-94-4 393682 HMDB0001999 C06428 446284 Neg eicosenoate (20:1) Lipid Long Chain Monounsaturated Fatty Acid 1544 NAMED BITHHVVYSMSWAG-KTKRTIGZBC O=C(O)CCCCCCCCC/C=CCCCCCCCC 4445895 HMDB0002231,HMDB0062436 C16526 5282768,5282769,94159 Neg equol sulfate Xenobiotics Food Component/Plant 4893 NAMED UXOJWGSGKUYMIA-UHFFFAOYAD OC1=CC(OC2)=C(C=C1)CC2C3=CC=C(OS(=O)(O)=O)C=C3 23936050 Neg erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1548 NAMED DPUOLQHDNGRHBS-UHFFFAOYAW OC(CCCCCCCCCCCC=C/CCCCCCCC)=O 112-86-7 7924 HMDB0002068 C08316 8216,5281116 Neg ethyl beta-glucopyranoside Xenobiotics Food Component/Plant 5225 NAMED WYUFTYLVLQZQNH-JAJWTYFOBO O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O 108559 HMDB0029968 121667 Neg ethylparaben sulfate Xenobiotics Chemical 6231 NAMED CCOC(C1=CC=C(OS(O)(=O)=O)C=C1)=O 162338-11-6 22908099 Neg ferulic acid 4-sulfate Xenobiotics Food Component/Plant 4902 NAMED PZPATWACAAOHTJ-HWKANZROBD COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1 86321-29-1 4878542 HMDB0029200 6305574 Neg flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism 4334 NAMED VWWQXMAJTJZDQX-UYBVJOGSBL OC(C(O)C(O)COP(OP(OC[C@H]1O[C@@H](N(C=N2)C3=C2C(N)=NC=N3)[C@H](O)[C@@H]1O)(O)=O)(O)=O)CN(C(C=C(C)C(C)=C4)=C4N=C5C(N6)=O)C5=NC6=O 146-14-5,84366-81-4 559059 HMDB0001248 C00016 643975 Neg flavin mononucleotide (FMN) Cofactors and Vitamins Riboflavin Metabolism 4335 NAMED FVTCRASFADXXNN-UHFFFAOYAV CC1=C(C)C=C(N(CC(O)C(C(COP(O)(O)=O)O)O)C(C2=N3)=NC(NC2=O)=O)C3=C1 130-40-5 690 HMDB0001520 C00061 643976 Neg fructose 1,6-bisphosphate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1229 NAMED XPYBSIWDXQFNMH-MAJYOTEABC [H]C1(O)C(O)([H])C(COP(O)(O)=O)([H])OC1(O)COP(O)(O)=O 38099-82-0,103213-44-1 9902130 HMDB0001058 C05378 445557 Neg gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 643 NAMED XHHOHZPNYFQJKL-QWRGUYRKBO O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O 7432-24-8 99868 HMDB0000594 111299 Neg glycerol Lipid Glycerolipid Metabolism 2842 NAMED PEDCQBHIVMGVHV-UHFFFAOYAF OC(CO)CO 56-81-5 733 HMDB0000131 C00116 753 Neg guanosine 5'-monophosphate (5'-GMP) Nucleotide Purine Metabolism, Guanine containing 4178 NAMED RQFCJASXJCIDSX-UHFFFAOYAQ NC1=NC2=C(C(N1)=O)N=CN2C3OC(C(C3O)O)COP(O)(O)=O 5550-12-9 741 HMDB0001397 C00144 6804 Neg heneicosapentaenoate (21:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1562 NAMED OQOCQFSPEWCSDO-JLNKQSITBZ OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 24257-10-1 10171040 11998573 Neg heptadecatrienoate (17:3)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1553 NAMED O=C(CCCCCC/C=CC/C=CC/C=CCC)O 17220717 C16344 16061034 Neg hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1567 NAMED WPJGPAAPSBVXNU-HZJYTTRNBL CCCCC/C=CC/C=CCCCCCC(O)=O 28290-73-5 13628094 HMDB0000477 13932172 Neg hexadecatrienoate (16:3n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1552 NAMED KBGYPXOSNDMZRV-PDBXOOCHBB CC/C=CC/C=CC/C=CCCCCCC(O)=O 7561-64-0 4471853 91820460 Neg hexadecenedioate (C16:1-DC)* Lipid Fatty Acid, Dicarboxylate 1697 NAMED O=C(O)CCCCCCCCCCCC/C=C/C(O)=O Neg hexanoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 1806 NAMED UPCKIPHSXMXJOX-UHFFFAOYAU O=C(O)CNC(CCCCC)=O 24003-67-6 89859 HMDB0000701 99463 Neg hexanoyltaurine Lipid Endocannabinoid 2181 NAMED ADFXUGRCALOSKU-UHFFFAOYAY CCCCCC(NCCS(=O)(O)=O)=O 1680723 2245940 Neg hippurate Xenobiotics Benzoate Metabolism 4463 NAMED QIAFMBKCNZACKA-UHFFFAOYAD O=C(C1=CC=CC=C1)NCC(O)=O 495-69-2 451 HMDB0000714 C01586 464 Neg histidine Amino Acid Histidine Metabolism 70 NAMED HNDVDQJCIGZPNO-UHFFFAOYAG NC(C(O)=O)CC1=CN=CN1 5934-29-2 752 HMDB0000177 C00135 6274 Neg hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4121 NAMED FDGQSTZJBFJUBT-UHFFFAOYAJ O=C1C(N=CN2)=C2N=CN1 68-94-0 768 HMDB0000157 C00262 790,135398638 Neg indoleacetate Amino Acid Tryptophan Metabolism 299 NAMED SEOVTRFCIGRIMH-UHFFFAOYAT OC(CC1=CNC2=C1C=CC=C2)=O 6505-45-9 780 HMDB0000197 C00954 802 Neg indoleacetylglycine Amino Acid Tryptophan Metabolism 318 NAMED YDXXLJMIHMIOIF-UHFFFAOYAM O=C(NCC(O)=O)CC1=CNC2=CC=CC=C21 13113-08-1 393944 446640 Neg indoleacrylate Amino Acid Tryptophan Metabolism 304 NAMED PLVPPLCLBIEYEA-AATRIKPKBL O=C(O)/C=C/C1=CNC2=C1C=CC=C2 1204-06-4 4524636 HMDB0000734 5375048 Neg indolelactate Amino Acid Tryptophan Metabolism 298 NAMED XGILAAMKEQUXLS-UHFFFAOYAH OC(C(O)=O)CC1=CNC2=C1C=CC=C2 832-97-3 83867 HMDB0000671 C02043 92904 Neg indolepropionate Amino Acid Tryptophan Metabolism 305 NAMED GOLXRNDWAUTYKT-UHFFFAOYAW OC(CCC1=CNC2=C1C=CC=C2)=O 830-96-6 3613 HMDB0002302 3744 Neg inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4120 NAMED UGQMRVRMYYASKQ-DGPXGRDGBU O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O 58-63-9 21241953 HMDB0000195 C00294 6021 Neg isocaproylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 1802 NAMED BQIHXZIDVMRVRP-UHFFFAOYAR CC(CCC(NCC(O)=O)=O)C 24689758 28777652 Neg isoleucylglycine Peptide Dipeptide 853 NAMED UCGDDTHMMVWVMV-UHFFFAOYAU O=C(C(C(CC)C)N)NCC(O)=O 868-28-0 303621 HMDB0028907 342532 Neg isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 353 NAMED ZRQXMKMBBMNNQC-UHFFFAOYAA O=C(O)CNC(CC(C)C)=O 16284-60-9 475516 HMDB00678 546304 Neg kynurenate Amino Acid Tryptophan Metabolism 272 NAMED HCZHHEIFKROPDY-UHFFFAOYAN OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 492-27-3 3712 HMDB0000715 C01717 3845 Neg lactate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1240 NAMED JVTAAEKCZFNVCJ-UHFFFAOYAX CC(O)C(O)=O 79-33-4 592 HMDB0000190 C00186 612 Neg linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1568 NAMED OYHQOLUKZRVURQ-HZJYTTRNBX OC(CCCCCCC/C=CC/C=CCCCCC)=O 60-33-3 4444105 HMDB0006270,HMDB0000673 C01595 5280450 Neg linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1570 NAMED DTOSIQBPPRVQHS-PDBXOOCHBH O=C(O)CCCCCCC/C=CC/C=CC/C=CCC 4444437 HMDB0003073,HMDB0001388 C06426,C06427 5280933,5280934 Neg linoleoyl ethanolamide Lipid Endocannabinoid 2183 NAMED KQXDGUVSAAQARU-HZJYTTRNBB CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O 68171-52-8 4446566 HMDB0012252 5283446 Neg malate Energy TCA Cycle 1452 NAMED BJEPYKJPYRNKOW-UHFFFAOYAM OC(C(O)=O)CC(O)=O 6915-15-7 510 HMDB0031518,HMDB0000156,HMDB0000744 C00149,C00711,C00497 525 Neg maltitol/lactitol/cellobiotol/palatinol Carbohydrate Disaccharides and Oligosaccharides 1342 NAMED OC(C(OC1CO)OC(C(O)C(O)CO)C(O)CO)C(C1O)O Neg maltopentaose Carbohydrate Glycogen Metabolism 1294 NAMED FTNIPWXXIGNQQF-UHFFFAOYAF OC(C(CO)OC(OC(C(O)C(O)C(OC(C(O)C(O)C(OC(C(CO)OC(OC(C(O)C(O)C(O)O1)C1CO)C2O)C2O)O3)C3CO)O4)C4CO)C5O)C5O 34620-76-3 2941513 HMDB0012254 C06218 13489094 Neg maltose Carbohydrate Glycogen Metabolism 1300 NAMED GUBGYTABKSRVRQ-ASMJPISFBF O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O 6363-53-7 388469 HMDB0000163 C00208 10991489 Neg maltotetraose Carbohydrate Glycogen Metabolism 1295 NAMED LUEWUZLMQUOBSB-ZLBHSGTGBQ O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@@H]1O 34612-38-9 393830 HMDB0001296 C02052 439639 Neg maltotriose Carbohydrate Glycogen Metabolism 1297 NAMED FYGDTMLNYKFZSV-DZOUCCHMBX O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O 1109-28-0 388669 HMDB0001262 C01835 439586 Neg margarate (17:0) Lipid Long Chain Saturated Fatty Acid 1513 NAMED KEMQGTRYUADPNZ-UHFFFAOYAT O=C(O)CCCCCCCCCCCCCCCC 506-12-7 10033 HMDB0002259 10465 Neg mead acid (20:3n9) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1580 NAMED UNSRRHDPHVZAHH-YOILPLPUBD O=C(O)CCCC=C/C/C=CC/C=CCCCCCCCC 20590-32-3 4471956 HMDB0010378 5312531 Neg methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant 5091 NAMED O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O HMDB0029965 445238,3036743,2108 Neg methyl vanillate sulfate Xenobiotics Food Component/Plant 5217 NAMED OS(OC1=CC=C(C(OC)=O)C=C1OC)(=O)=O Neg methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 4545 NAMED O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1 HMDB0041646 10657183 Neg myristate (14:0) Lipid Long Chain Saturated Fatty Acid 1508 NAMED TUNFSRHWOTWDNC-UHFFFAOYAZ OC(CCCCCCCCCCCCC)=O 544-63-8 10539 HMDB0000806 C06424 11005 Neg N-(ADP-ribosyl)-arginine (1)* Amino Acid Urea cycle; Arginine and Proline Metabolism 502 NAMED NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(COP(O)(OP(OCC4C(O)C(O)C(NC(NCCCC(N)C(O)=O)=N)O4)(O)=O)=O)O3 HMDB0001260 493,46173712 Neg N-(ADP-ribosyl)-arginine (2)* Amino Acid Urea cycle; Arginine and Proline Metabolism 503 NAMED NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(COP(O)(OP(OCC4C(O)C(O)C(NC(NCCCC(N)C(O)=O)=N)O4)(O)=O)=O)O3 Neg N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4325 NAMED JLQSXXWTCJPCBC-UHFFFAOYAD O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H] 701-44-0 62899 HMDB0004193 C05842 69698 Neg N6-acetyllysine Amino Acid Lysine Metabolism 107 NAMED DTERQYGMUDWYAZ-ZETCQYMHBE N[C@@H](CCCCNC(C)=O)C(O)=O 692-04-6 83801 HMDB0000206 C02727 92832 Neg N6-succinyladenosine Nucleotide Purine Metabolism, Adenine containing 4175 NAMED OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32 4542-23-8 HMDB0000912 165243 Neg N-acetyl-2-aminooctanoate* Lipid Fatty Acid, Amino 1757 NAMED OC(C(CCCCCC)N([H])C(C)=O)=O 86248 HMDB0059745 95555 Neg N-acetylalanine Amino Acid Alanine and Aspartate Metabolism 31 NAMED KTHDTJVBEPMMGL-VKHMYHEABO O=C(O)[C@@H](NC(C)=O)C 97-69-8 79449 HMDB0000766 C02847 88064 Neg N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 387 NAMED JDTWZSUNGHMMJM-MSZQBOFLBT CC(N[C@H](C(O)=O)C(C)CC)=O 3077-46-1 2081100 HMDB0061684 306109 Neg N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 336 NAMED WXNXCEHXYPACJF-ZETCQYMHBF O=C(O)[C@H](CC(C)C)NC(C)=O 1188-21-2 64075 HMDB0011756 C02710 70912 Neg N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 435 NAMED XUYPXLNMDZIRQH-LURJTMIEBN O=C(O)[C@H](CCSC)NC(C)=O 65-82-7 395338 HMDB0011745 C02712 448580 Neg N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 141 NAMED CBQJSKKFNMDLON-JTQLQIEIBY O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1 2018-61-3 67404 HMDB0000512 C03519 74839 Neg N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 18 NAMED PEDXUVCGOLSNLQ-UHFFFAOYAC CC(O)C(C(O)=O)NC(C)=O 17093-74-2 3841173 HMDB0062557 152204 Neg N-acetyltryptophan Amino Acid Tryptophan Metabolism 255 NAMED DZTHIGRZJZPRDV-LBPRGKRZBS O=C(O)[C@@H](NC(C)=O)CC1=CNC2=C1C=CC=C2 1218-34-4 610602 HMDB0013713 C03137 439917,700653 Neg N-acetyltyrosine Amino Acid Tyrosine Metabolism 163 NAMED CAHKINHBCWCHCF-JTQLQIEIBT OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1 537-55-3 61606 HMDB0000866 68310 Neg N-arachidonoyltaurine Lipid Endocannabinoid 2172 NAMED YUNYSWCRLRYOPO-DOFZRALJBV CCCCC/C=CC/C=CC/C=CC/C=CCCCC(NCCS(=O)(O)=O)=O 119959-65-8 24842023 42607331 Neg N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 508 NAMED SRXKAYJJGAAOBP-UHFFFAOYAF CC(NCCCC(N)C(O)=O)=O 8096135 HMDB0003357 C00437 9920500 Neg N-formylanthranilic acid Amino Acid Tryptophan Metabolism 274 NAMED LLLPDUXGHXIXIW-UHFFFAOYAW OC(C1=CC=CC=C1N([H])C=O)=O 3342-77-6 91624 HMDB0004089 C05653 101399 Neg N-formylphenylalanine Amino Acid Tyrosine Metabolism 227 NAMED NSTPXGARCQOSAU-VIFPVBQEBQ OC([C@@H](NC=O)CC1=CC=CC=C1)=O 13200-85-6 663938 HMDB0240317 759256,7064571 Neg nicotinamide adenine dinucleotide (NAD+) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4309 NAMED NC1=NC=NC2=C1N=CN2[C@@H]3[C@@H](O)[C@@H](O)[C@H](COP(OP(OC[C@@H]4[C@@H](O)[C@@H](O)[C@H]([N+]5=CC(C(N)=O)=CC=C5)O4)([O-])=O)(O)=O)O3 53-84-9 5681 C00003 5892 Neg nisinate (24:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1566 NAMED YHGJECVSSKXFCJ-KUBAVDMBBQ OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 68378-49-4 9967286 HMDB0013025 11792612 Neg N-linoleoyltaurine* Lipid Endocannabinoid 2178 NAMED CCCCC/C=CC/C=CCCCCCCCC(NCCS(=O)(O)=O)=O 52922081 Neg N-myristoyltaurine* Lipid Endocannabinoid 2171 NAMED XPZFMHCHEWYIGE-UHFFFAOYAN CCCCCCCCCCCCCC(NCCS(=O)(O)=O)=O 3037686 3810823 Neg N-oleoyltaurine Lipid Endocannabinoid 2173 NAMED KOGRJTUIKPMZEJ-KTKRTIGZBU O=C(CCCCCCC/C=CCCCCCCCC)NCCS(O)(=O)=O 52514-04-2 4941625 6437033 Neg nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid 1517 NAMED ISYWECDDZWTKFF-UHFFFAOYAR CCCCCCCCCCCCCCCCCCC(O)=O 646-30-0 12071 HMDB0000772 C16535 12591 Neg N-palmitoleoyltaurine* Lipid Endocannabinoid 2177 NAMED O=C(NCCS(=O)(O)=O)CCCCCCC/C=CCCCCCC Neg N-palmitoyltaurine Lipid Endocannabinoid 2175 NAMED LPDJCYFKKSLKRO-UHFFFAOYAM O=C(NCCS(=O)(O)=O)CCCCCCCCCCCCCCC 83982-06-3 14435932 14504290 Neg N-stearoyltaurine Lipid Endocannabinoid 2174 NAMED LMIJIHJZVURGQK-UHFFFAOYAS O=C(CCCCCCCCCCCCCCCCC)NCCS(=O)(O)=O 63155-80-6 147194 168274 Neg octadecenedioate (C18:1-DC) Lipid Fatty Acid, Dicarboxylate 1700 NAMED O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O 9543674 Neg oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid 1534 NAMED OC(CCCCCCC/C=CCCCCCCCC)=O HMDB0003231,HMDB0000573,HMDB0240219,HMDB0000207 C21944,C08367,C01712,C00712 5282761,637517,5281127,445639 Neg O-sulfo-L-tyrosine Xenobiotics Chemical 6090 NAMED CIQHWLTYGMYQQR-QMMMGPOBBK OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O 448617 HMDB0155722 514186 Neg oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4357 NAMED MUBZPKHOEPUJKR-UHFFFAOYAQ O=C(O)C(O)=O 144-62-7 946 HMDB0002329 C00209 971 Neg palmitate (16:0) Lipid Long Chain Saturated Fatty Acid 1511 NAMED IPCSVZSSVZVIGE-UHFFFAOYAJ OC(CCCCCCCCCCCCCCC)=O 57-10-3 960 HMDB0000220 C00249 985 Neg palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid 1530 NAMED SECPZKHBENQXJG-FPLPWBNLBE CCCCCCC=C/CCCCCCCC(O)=O 373-49-9 393216 HMDB0003229 C08362 445638 Neg pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism 4337 NAMED GHOKWGTUZJEAQD-ZETCQYMHBS O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO 137-08-6 6361 HMDB0000210 C00864 6613 Neg p-cresol glucuronide* Amino Acid Tyrosine Metabolism 225 NAMED JPAUCQAJHLSMQW-XPORZQOIBX O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2 17680-99-8 135751 HMDB0011686 154035 Neg p-cresol sulfate Xenobiotics Benzoate Metabolism 4553 NAMED WGNAKZGUSRVWRH-REWHXWOFAB O=S(OC1=CC=C(C)C=C1)(O)=O 3233-57-7 3806480 HMDB0011635 4615423 Neg pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid 1510 NAMED WQEPLUUGTLDZJY-UHFFFAOYAK O=C(O)CCCCCCCCCCCCCC 10002-84-2,1002-84-2 13249 HMDB0000826 C16537 13849 Neg phenol glucuronide Amino Acid Tyrosine Metabolism 191 NAMED WVHAUDNUGBNUDZ-GOVZDWNOBK O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(O)=O)[C@@H](O)[C@@H]1O 17685-05-1 78692 HMDB0060014 87235 Neg phenol sulfate Amino Acid Tyrosine Metabolism 190 NAMED CTYRPMDGLDAWRQ-UHFFFAOYAC OS(OC1=CC=CC=C1)(=O)=O 937-34-8 67018 HMDB0060015 C02180 74426 Neg phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 151 NAMED VOXXWSYKYCBWHO-UHFFFAOYAI OC(C(O)=O)CC1=CC=CC=C1 828-01-3 3715 HMDB0000779,HMDB0000563 C05607 3848 Neg phenylpropionylglycine Xenobiotics Benzoate Metabolism 4561 NAMED YEIQSAXUPKPPBN-UHFFFAOYAR O=C(O)CNC(CCC1=CC=CC=C1)=O 56613-60-6 134261 HMDB0000860 152323 Neg phosphate Energy Oxidative Phosphorylation 1469 NAMED NBIIXXVUZAFLBC-DFZHHIFOAA O=P(O)(O)O 7664-38-2 1032 HMDB0001429 C00009 1061 Neg phosphoenolpyruvate (PEP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1238 NAMED DTBNBXWJWCWCIK-UHFFFAOYAU O=P(O)(OC(C(O)=O)=C)O 10526-80-4 980 HMDB0000263 C00074 1005 Neg phosphoethanolamine Lipid Phospholipid Metabolism 2239 NAMED SUHOOTKUPISOBE-UHFFFAOYAT NCCOP(O)(O)=O 1071-23-4 990 HMDB0000224 C00346 1015 Neg phosphopantetheine Cofactors and Vitamins Pantothenate and CoA Metabolism 4340 NAMED JDMUPRLRUUMCTL-VIFPVBQEBX O=P(OCC(C)(C)[C@@H](O)C(NCCC(NCCS)=O)=O)(O)O NA 103123 HMDB0001416 C01134 987 Neg propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 4547 NAMED CCCOC(C1=CC=C(OS(=O)(O)=O)C=C1)=O 162338-10-5 48063224 HMDB0135261 131838881 Neg pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 4222 NAMED HZIOZCLEXIYJAD-JWMKEVCDBU O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] 1445-07-4 21403010 HMDB0000767 C02067 15047 Neg pterin Cofactors and Vitamins Pterin Metabolism 4395 NAMED HNXQXTQTPAJEJL-UHFFFAOYAD NC(N1)=NC2=NC=CN=C2C1=O 22363-60-4 65806 HMDB0000802 C00715 135398660 Neg pyridoxal Cofactors and Vitamins Vitamin B6 Metabolism 4451 NAMED RADKZDMFGJYCBB-UHFFFAOYAP OC1=C(C)N=CC(CO)=C1C=O 65-22-5 1021 HMDB0001545 C00250 1050 Neg pyridoxal phosphate Cofactors and Vitamins Vitamin B6 Metabolism 4450 NAMED NGVDGCNFYWLIFO-UHFFFAOYAW O=P(O)(O)OCC1=CN=C(C)C(O)=C1C([H])=O 41468-25-1 1022 HMDB0001491 C00018 1051 Neg pyrraline Xenobiotics Food Component/Plant 5118 NAMED VTYFITADLSVOAS-UHFFFAOYAA NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO 74509-14-1 19980286 HMDB0033143 C21013 14274616 Neg riboflavin (Vitamin B2) Cofactors and Vitamins Riboflavin Metabolism 4333 NAMED AUNGANRZJHBGPY-SCRDCRAPBG OC(C(O)C(O)CO)CN1C(C=C2C)=C(C=C2C)N=C(C(N3)=O)C1=NC3=O 83-88-5 431981 HMDB0000244 C00255 493570 Neg S-(3-hydroxypropyl)mercapturic acid (HPMA) Xenobiotics Chemical 6139 NAMED FMWPQZPFBAHHMB-UHFFFAOYAS OC(C(CSCCCO)NC(C)=O)=O 23127-40-4 2616726 119083 Neg S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 446 NAMED OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O 979-92-0 16788012 HMDB00939 C00021 439155 Neg sebacate (C10-DC) Lipid Fatty Acid, Dicarboxylate 1682 NAMED CXMXRPHRNRROMY-UHFFFAOYAE OC(CCCCCCCCC(O)=O)=O 111-20-6 5004 HMDB0000792 C08277 5192 Neg sedoheptulose-7-phosphate Carbohydrate Pentose Phosphate Pathway 1257 NAMED JDTUMPKOJBQPKX-UHFFFAOYAT OP(OCC(C(C(C(C(CO)=O)O)O)O)O)(O)=O 2646-35-7 596 HMDB0001068 C05382 616 Neg S-lactoylglutathione Amino Acid Glutathione Metabolism 575 NAMED VDYDCVUWILIYQF-UHFFFAOYAT NC(CCC(NC(CSC(C(O)C)=O)C(NCC(O)=O)=O)=O)C(O)=O 54398-03-7 1053 HMDB0001066 C03451 440018 Neg S-methylglutathione Amino Acid Glutathione Metabolism 574 NAMED QTQDDTSVRVWHMO-UHFFFAOYAD O=C(NCC(O)=O)C(CSC)NC(CCC(N)C(O)=O)=O 2922-56-7 2841309 C11347 115260 Neg stearate (18:0) Lipid Long Chain Saturated Fatty Acid 1515 NAMED QIQXTHQIDYTFRH-UHFFFAOYAB CCCCCCCCCCCCCCCCCC(O)=O 57-11-4 5091 HMDB0000827 C01530 5281 Neg stearidonate (18:4n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1558 NAMED JIWBIWFOSCKQMA-LTKCOYKYBT CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O 111174-40-4 4471933 HMDB0006547 C16300 5312508 Neg succinoyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 476 NAMED OC(CCC(NCCS(=O)(O)=O)=O)=O 20509456 Neg sulfate* Xenobiotics Chemical 6087 NAMED QAOWNCQODCNURD-UHFFFAOYAC OS(O)(=O)=O 14808-79-8 1086 HMDB01448 C00059 5152822 Neg tartronate (hydroxymalonate) Xenobiotics Food Component/Plant 5207 NAMED ROBFUDYVXSDBQM-UHFFFAOYAD O=C(C(O)C(O)=O)O 80-69-3 44 HMDB0035227 C02287 45 Neg tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 3467 NAMED XSOLDPYUICCHJX-OEYGYFRSBZ O=S(CCNC(CC[C@@H](C)[C@@]1([H])CCC2C3[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)=O)(O)=O 25696-60-0 147312 HMDB0000932 121596216,21124703,168408 Neg taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 3463 NAMED BHTRKEVKTKCXOH-BJLOMENOBE C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1 6009-98-9 343282 HMDB0000951 C05465 387316 Neg taurocholate Lipid Primary Bile Acid Metabolism 3456 NAMED WBWWGRHZICKQGZ-HZAMXZRMBW C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O 145-42-6 HMDB0000036 C05122 6675,46783527 Neg taurodeoxycholate Lipid Secondary Bile Acid Metabolism 3490 NAMED AWDRATDZQPNJFN-VAYUFCLWBR C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O 207737-97-1 2015539 HMDB0000896 C05463 2733768 Neg taurohyodeoxycholic acid Lipid Secondary Bile Acid Metabolism 3530 NAMED HMXPOCDLAFAFNT-BHYUGXBJBA C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)CCC(NCCS(=O)(O)=O)=O 38411-85-7 106373 HMDB0000874 12443252 Neg tauroursodeoxycholate Lipid Secondary Bile Acid Metabolism 3519 NAMED 4000 O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C 14605-22-2 24539842 HMDB0000874 9848818 Neg tetradecadienoate (14:2)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1551 NAMED HXHZGHRLVRFQDR-HZJYTTRNBB OC(CCC/C=CC/C=CCCCCC)=O 39039-37-7 4471834 HMDB0000560 5312409 Neg thiamin diphosphate Cofactors and Vitamins Thiamine Metabolism 4423 NAMED YXVCLPJQTZXJLH-UHFFFAOYAW CC1=NC=C(C(N)=N1)C[N+]2=CSC(CCOP(OP(O)([O-])=O)(O)=O)=C2C 154-87-0 8715 HMDB0001372 C00068 1132 Neg thiamin monophosphate Cofactors and Vitamins Thiamine Metabolism 4422 NAMED HZSAJDVWZRBGIF-UHFFFAOYAQ CC1=NC=C(C[N+]2=CSC(CCOP(O)([O-])=O)=C2C)C(N)=N1 532-40-1 2627905 HMDB0002666 C01081 1131,3382778 Neg threonylphenylalanine Peptide Dipeptide 986 NAMED IQHUITKNHOKGFC-UHFFFAOYAA N[C@@H](C(C)O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O 16875-27-7 3313819 HMDB0029068 7010580 Neg thymidine Nucleotide Pyrimidine Metabolism, Thymine containing 4275 NAMED IQFYYKKMVGJFEH-XLPZGREQBQ O=C(NC(C(C)=C1)=O)N1[C@]2([C@@]([C@@]([C@@](CO)(O2)[H])(O)[H])([H])[H])[H] 50-89-5 5585 HMDB0000273 C00214 5789 Neg thymidine 5'-monophosphate Nucleotide Pyrimidine Metabolism, Thymine containing 4271 NAMED GYOZYWVXFNDGLU-JKVVGPQDBW CC1=CN([C@@]2([H])[C@@]([H])([H])[C@@](O)([H])[C@](COP(O)(O)=O)([H])O2)C(NC1=O)=O 33430-62-5 10239189 HMDB0001227 C00364 9700 Neg thymine Nucleotide Pyrimidine Metabolism, Thymine containing 4278 NAMED RWQNBRDOKXIBIV-UHFFFAOYAL O=C1C(C)=CNC(N1)=O 65-71-4 1103 HMDB0000262 C00178 1135 Neg tryptophylglycine Peptide Dipeptide 998 NAMED UYKREHOKELZSPB-UHFFFAOYAN O=C(CNC(C(CC1=CNC2=C1C=CC=C2)N)=O)O 7360-09-0 231453 HMDB0029083 263471 Neg tyrosylglycine Peptide Dipeptide 1016 NAMED HPYDSVWYXXKHRD-UHFFFAOYAM O=C(CNC(C(CC1=CC=C(C=C1)O)N)=O)O 673-05-5 227627 HMDB0029105 7021854 Neg UDP-glucuronate Carbohydrate Nucleotide Sugar 1385 NAMED HDYANYHVCAPMJV-LXQIFKJMBA OC1C(N(C=CC2=O)C(N2)=O)OC(COP(OP(OC(C(C(O)C3O)O)OC3C(O)=O)(O)=O)(O)=O)C1O 28053-08-9,63700-19-6 16522 HMDB0000935 C00167 17473 Neg urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4132 NAMED LEHOTFFKMJEONL-UHFFFAOYAN O=C1NC(NC(NC2=O)=O)=C2N1 120K5305,69-93-2 HMDB0000289 C00366 1175 Neg uridine Nucleotide Pyrimidine Metabolism, Uracil containing 4220 NAMED DRTQHJPVMGBUCF-XVFCMESIBG OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O 58-96-8 5807 HMDB0000296 C00299 6029 Neg ursodeoxycholate Lipid Secondary Bile Acid Metabolism 3505 NAMED RUDATBOHQWOJDD-UZVSRGJWBC O[C@@H]1[C@@]2([H])[C@]3([H])CC[C@@]([C@@H](CCC(O)=O)C)([H])[C@@]3(C)CC[C@]2([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C1 128-13-2 29131 HMDB0000946 C07880 31401 Neg valerylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 1804 NAMED NYZBWOSRZJKQAI-UHFFFAOYAR OC(CNC(CCCC)=O)=O 24003-66-5 3924818 HMDB0000927 4737557 Neg valylglutamine Peptide Dipeptide 1033 NAMED XXDVDTMEVBYRPK-UHFFFAOYAL O=C(C(C(C)C)N)NC(CCC(N)=O)C(O)=O 42854-54-6 4419671 HMDB0029125 5253209 Neg valylglycine Peptide Dipeptide 1034 NAMED IOUPEELXVYPCPG-UHFFFAOYAB O=C(C(C(C)C)N)NCC(O)=O 686-43-1 120256 HMDB0029127 136487 Neg valylleucine Peptide Dipeptide 1037 NAMED XCTHZFGSVQBHBW-UHFFFAOYAS O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O 22906-55-4 312586 HMDB0029131 352039 Neg X-11580 UNNAMED Neg X-11612 UNNAMED Neg X-12015 UNNAMED Neg X-12027 UNNAMED Neg X-12104 UNNAMED Neg X-13695 UNNAMED Neg X-15220 UNNAMED Neg X-15503 UNNAMED Neg X-15520 UNNAMED Neg X-15523 UNNAMED Neg X-17010 UNNAMED Neg X-17325 UNNAMED Neg X-18913 UNNAMED Neg X-21353 UNNAMED Neg X-21788 UNNAMED Neg X-21796 UNNAMED Neg X-22498 UNNAMED Neg X-22770 UNNAMED Neg X-22771 UNNAMED Neg X-22772 UNNAMED Neg X-22773 UNNAMED Neg X-22774 UNNAMED Neg X-22776 UNNAMED Neg X-22918 UNNAMED Neg X-23890 UNNAMED Neg X-24076 UNNAMED Neg X-24257 UNNAMED Neg X-24428 UNNAMED Neg X-24430 UNNAMED Neg X-24541 UNNAMED Neg X-24642 UNNAMED Neg X-24952 UNNAMED Neg X-25009 UNNAMED Neg X-25035 UNNAMED Neg X-25984 UNNAMED Neg X-26062 UNNAMED Neg X-26127 UNNAMED Neg xanthosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4124 NAMED UBORTCNDUKBEOP-UUOKFMHZBM OC1=C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C2=NC(O)=N1 146-80-5 58484 HMDB0000299 C01762 64959 Neg METABOLITES_END #END