#METABOLOMICS WORKBENCH BCM441E_20230809_074306 DATATRACK_ID:4211 STUDY_ID:ST002822 ANALYSIS_ID:AN004599 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 Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (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 POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos early) #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 (N(1) + N(8))-acetylspermidine -0.111575106 0.084204345 0.088501698 -0.151174151 0.196820394 0.416672466 0.294987476 0.261430571 0.038026215 -0.516221106 -0.271132854 0 -0.217298696 0.143851521 0.783789137 0.124649068 -0.311813959 0.615320613 0.206545811 0.243009967 0.278781558 (R)-3-hydroxybutyrylcarnitine -1.989799035 -2.228948153 -1.051399859 -2.343056729 -0.511812325 -1.769486064 -1.380213118 -1.639677755 -1.690924031 0.090460934 -0.130183231 -0.936456823 0.061967282 -0.490929634 0.325876722 -0.046517847 -0.411850974 0 0.13671264 0.245330785 -0.105530967 (S)-3-hydroxybutyrylcarnitine -0.858313437 -1.15869105 -0.648036595 -1.13526913 -0.53966131 -0.983038049 -0.455064578 -0.59681222 -1.130438997 1.498809193 0.732835865 -0.130690011 -0.116043177 0.268869215 0.242949973 0.634788857 -0.065643507 0.323603963 0.276249941 1.124214226 0.658285082 1-methyl-4-imidazoleacetate 1.034893644 0.89939041 0.567460052 0.993630393 0.569183953 0.467174585 -0.420459764 0.512554808 0.585621079 0.321967284 0.102211392 1.003499856 0.890785804 0.162000568 -0.604885039 0 -0.651742709 -1.201287056 -0.350593333 -0.662185396 0.016416464 1-methyl-5-imidazoleacetate -0.444239606 -0.054404051 -0.611217543 -0.142406561 -0.222194055 0.007277331 0.105111601 -0.010836898 0 0.629396422 0.574230677 0.466919426 0.23419201 0.498380211 0.443209139 0.326754056 0.204320445 0.40424212 0.445141765 0.733046549 0.657020451 1-methylguanidine 0.098616754 0.059829988 0 0.241937909 0.046134574 0.100212984 -4.40481E-05 0.113401499 0.088353615 0.222853546 0.159510145 0.234012545 -0.177738466 0.113339499 -0.035306007 0.186419884 -0.616472523 -0.208328025 0.164650113 0.11637196 0.097240868 1-methylhistamine 0.435335679 0.626291913 0.283055251 0.696836616 0.360196159 0.079514459 -0.704359461 0.250356802 -0.001557075 0.349404009 0.086535518 0.357804357 0.397031069 0.491764271 -0.530684071 -0.198047891 -0.761893787 -1.175601675 -0.2871607 -0.462465598 0.045669075 1-methylnicotinamide -0.617251521 -0.260387128 -0.565176766 -1.082651264 0.176975914 0.011526574 0.255739116 0.407835556 0.278117531 -0.347237099 -0.190723664 -0.233701575 0.090534403 -0.039306463 1.000841963 0.109363573 -0.094652591 0.478972615 0.6563064 -0.017969715 0.330883479 1-ribosyl-imidazoleacetate* 0.149318187 -0.398900533 0.126615362 -0.231097045 -0.024740531 -0.468932172 0.305756025 0.139857172 -0.468932172 -0.468932172 -0.468932172 -0.024015329 -0.468932172 -0.102105037 0.325433873 -0.163492675 -0.456116769 0.358566202 0.037578027 -0.436121365 -0.223732671 2-aminoheptanoate -0.065347886 0.385950289 0.249642954 -0.195048344 -0.042726927 0.04111794 -0.554872725 -0.36880449 -0.476402629 0.271803834 0.424867337 0.258183837 0.677023901 0.053399075 0.027494395 -0.38210327 -0.564569673 0.663487321 0 -0.290559772 0.283808218 2'-deoxyadenosine 0.295716367 0.368469581 -0.024729403 0 0.233475623 0.389925362 -0.00777413 0.023414076 0.240651002 0.340894229 0.167797561 0.152277302 0.030530958 -0.069188472 0.051410808 -0.088970048 -0.360492181 -0.113862946 -0.317041718 0.03747805 -0.45817323 2'-deoxycytidine 0.21504707 0.254762731 0.144874868 0.162320496 0.249411516 0.100613711 0.151798193 0.325772155 0.114293722 0.066028161 -0.222001942 0.143427653 0.167231299 0.042230023 0.137032199 -0.113723517 -0.332210173 -0.240383199 -0.036817995 0 -0.150742577 2-methylbutyrylcarnitine (C5) -0.359071414 -0.287834383 -0.503680637 -0.388357556 -0.137180563 -0.355119389 0.309311926 0.091974909 0 0.447336541 -0.545894306 -0.04153465 0.434810501 0.575775993 0.397914252 0.763646907 -0.535141253 0.212135358 0.065842363 0.904848068 -0.092037467 2-methylmalonylcarnitine (C4-DC) 0.552095528 0.504631431 0.699772337 0.561149734 0.172978055 0.291574317 -0.101176038 0.108212446 0 0.63845588 0.539755905 0.704497163 0.426525989 -0.095798356 -0.315162124 0.215502475 -0.501991867 -0.1997002 0.093002009 0.289142858 -0.036465521 2-oxoarginine* -1.17799353 0.101135812 0.087990235 0.555258996 -0.028972638 0.287314754 -0.135449088 -0.81772205 0.290956639 -0.156750143 -1.032361094 -1.17799353 -0.707907643 0.253956271 0.202378197 -0.141128762 -1.17799353 -1.17799353 -1.17799353 -1.17799353 0.157555069 3-amino-2-piperidone -0.124451414 0.207531416 0.113640821 -0.360865474 0.063151927 -0.148059849 -0.521420294 -0.470916934 -0.564859231 -0.564859231 -0.277810705 -0.564859231 -0.205181514 -0.29596991 0.168273223 -0.069750962 -0.564859231 -0.33767487 0.284850784 -0.564859231 -0.564859231 3-aminoisobutyrate 0.303631808 -0.329203693 -0.449002779 -0.304329783 0.18055373 -0.099108246 0.300168221 -0.093451215 0.325687595 -0.449002779 -0.449002779 -0.4344838 0.038456366 -0.136474941 0.383918966 0.270406666 -0.306671707 0.281443647 0.088474417 0.541485744 -0.03999461 3-formylindole 0 0.006716945 0.285936223 0.002621718 -0.225590912 -0.025023288 -0.473938862 -0.049359275 -0.11961696 0.286089672 0.126655985 0.195006231 0.839353854 -0.355412929 -0.037971174 -0.142517126 -0.431460581 -0.439530183 -0.092887406 0.09714895 0.214724215 3-hydroxyhexanoylcarnitine (1) -0.567692302 -1.067837802 -0.600219797 -1.142322448 -0.631836691 -0.872657968 -0.226669579 -0.536705492 -1.02871942 1.672834166 1.056054191 0.302315088 0.113657409 0.657555952 0.033602199 0.921216449 -0.58359647 0 0.025694142 1.254076276 0.755958715 3-hydroxyhexanoylcarnitine (2) -0.187057112 -0.697557143 -0.645357398 -0.847318806 -0.324278757 -0.704405246 -0.051343078 -0.251368172 -0.629765614 1.819645648 0.707307174 0.534275483 0.243613949 0.980556267 0.011701654 1.01765251 -0.847318806 0.152013589 -0.011840206 1.307455755 0.795953042 3-hydroxyoctanoylcarnitine (1) -0.08905172 0 -0.493233666 -0.199281141 -0.378254663 -0.265054134 0.234935283 0.029728686 -0.418248489 2.319715751 1.247464339 0.621462237 0.360914686 0.966891453 -0.110216544 1.339693327 -0.314168902 -0.148711958 0.397157209 1.753634818 1.366076348 3-hydroxyoctanoylcarnitine (2) -0.187609718 -0.356564302 -0.537523974 -0.215100376 -0.342992996 -0.478104607 0.201989355 -0.058726266 -0.637470614 2.126098705 1.34840621 0.762185296 0.5236146 1.013776652 0 1.446203667 -0.367983474 -0.133837379 0.339794466 1.548915476 1.200581195 3-ureidopropionate -0.291355391 0.197573795 0.377321049 0.029655314 -0.119512553 -0.369332699 -0.015958268 0.506960891 0.541730562 -0.486575443 -0.663819486 -0.204801692 -0.015120007 -0.337852867 0.154690527 -0.216116126 0.669094391 -0.254212435 -0.025070239 0.171112209 0 4-guanidinobutanoate -0.136623564 -0.12247529 0.029850325 -0.172328107 0.017362882 -0.244263045 0.299059497 0.046781636 -0.17266276 -0.153505484 -0.042842986 -0.050323844 0.245395693 -0.036263468 0.357180616 -0.095514838 -0.620360632 0.423016215 0.052400937 0.063888174 0.114907962 4-hydroxyglutamate 0.271893662 -0.027020304 0.651724429 -0.649482938 0.156928149 0.229028087 0.259533203 -0.135827137 -0.009080743 0.492633731 0.442155228 0.421611802 0.470428517 -0.244096937 0.104471461 -0.247065556 -0.243509433 -0.02034781 0.023859678 -0.649482938 -0.107707533 4-imidazoleacetate 0.400642741 0.430603868 0.316010144 -0.077442947 0.290611578 0.177958425 0.097401295 -0.214861425 -0.198103611 0.004749396 -0.00477206 0.413709885 0.761491412 -0.335826584 -0.04694558 -0.24114579 -0.627287118 0.022640747 0.151904112 -0.350042467 -0.370013778 5-aminovalerate -0.546587194 -0.546587194 -0.205928204 -0.546587194 -0.019550451 -0.546587194 -0.546587194 -0.546587194 -0.42003999 -0.546587194 -0.546587194 -0.395864139 0.46527157 0.313676015 0.562526539 0.490424687 -0.546587194 -0.063134401 -0.546587194 -0.398871887 0.048130225 5-hydroxylysine -0.418961177 -0.101018508 -0.116586716 -0.308327321 -0.097175563 -0.020790037 0.025676244 0.276875857 -0.107086309 -0.699068275 -0.573401748 -0.699068275 -0.699068275 0.098042435 0.31743844 0.130569731 -0.535778369 -0.036544611 0.07647103 0.176094712 0.068354249 5-methylthioadenosine (MTA) -0.133016571 -0.097569923 0.024578391 0.007734657 0.038137988 0.017634857 0.251234698 0 0.014729137 -0.04478287 -0.025805086 0.088481325 0.10211409 0.034160868 0.171007255 0.046355702 -0.381212672 0.124183926 0.202141403 0.21644219 0.080459058 acetylcarnitine (C2) 0.075856855 -0.04967126 0.260125103 -0.316792898 0.290909231 0.00646575 -0.029411916 -0.171970715 -0.118982104 0.096418022 0.273690443 0.224299178 0.108499973 0.106061543 0.351983074 0.38657532 -0.415930184 0 0.34830222 0.326866631 0.08433806 acetylcholine 0.716123131 0.86460478 0.909364597 0.727937985 0.511347749 0.493461191 -0.520353481 0.47413918 0.177856711 0.50097487 1.221367055 0.724742618 0.669011164 1.01244332 -0.272572219 0 -0.298567368 -0.846827465 -1.113906606 -0.2813712 0.064516377 adenine -0.296022543 -0.510049665 -0.112161493 -0.44354853 -0.519381295 -0.618830664 -0.723795015 -0.616590007 -0.660041463 0.380956081 0.288218302 0.168270972 0.410155249 0.031652808 -0.460087559 -0.160272494 -0.570730807 -0.429611914 -0.648993269 0.008415439 -0.321643552 adenosine -0.027261454 0.080385086 -0.281859183 -0.081468705 -0.284594962 -0.18854014 -0.282263742 -0.093806239 -0.165430145 0.92951754 1.004561553 0.368535042 0.912767533 0.651906043 -0.029499708 -0.057664313 0.3622214 -0.04533701 -0.564862358 0.588515249 0 adenosine 5'-monophosphate (AMP) -0.136269612 -0.007022311 -0.057360427 -0.132655066 -0.168287043 -0.041956119 0.008614783 -0.138159655 -0.110038327 0.523312769 0.498841902 0.291217077 0.394769032 0.241533718 0.023666612 -0.06673227 0.018418494 0.295955497 -0.165708002 0.752068289 0.212143396 AICA ribonucleotide -0.124438633 0.603967851 0.341715982 0.44995027 0.236818883 -0.280332261 -0.002876878 0.444804468 0.245375801 0.046556997 -0.0179739 -0.045087776 -0.104691968 0.200323917 -0.073577032 -0.020669213 0.117042915 0.618904292 0.002868626 0.978327089 0.356580824 alanine -0.075147111 -0.056845676 -0.178602396 -0.08127155 -0.014041258 0.132458201 0.047875519 -0.04064766 -0.01548498 0.491587074 0.191616198 0.217122856 -0.010283835 0.060672053 0.128750071 0.003719116 -0.475001595 0.169985708 0.069530754 0.220381993 0.082730485 alanylleucine -0.151979731 -0.209128975 0.864059603 -0.175302392 -0.112621871 0.428035171 -0.243050804 -0.225259112 -0.356268503 -0.356268503 0.396732267 -0.188775454 -0.356268503 -0.110853011 0.014227071 0.087422598 -0.356268503 0.742538978 -0.213114618 0.36837804 0.528356033 anserine 0.63131991 0.399375947 0.640630022 0.658350542 0.023588243 0.04644909 -0.526223038 -0.1686453 -0.418634949 0.686988426 0.813719387 0.552321134 0.691512042 0.100018708 -0.425934734 -0.05201343 -0.829900505 -0.651229704 -0.181549562 0.106879635 -0.534116677 arginine 0.069158194 -0.048078467 0.043316954 0.264740568 0.076952764 -0.009038147 0.100442876 0.145365314 0.172683422 0.070464075 0.001904267 -0.005384698 0.041884203 0.027726232 0.20809742 0.287680462 -0.466939097 0 0.079029315 -0.076197635 0.11715517 ascorbate (Vitamin C) -0.060792928 -0.283617204 0.135122734 0.293938765 0.191516641 0 0.73073921 0.15662083 0.23556599 -0.1438085 0.059659607 -0.109340121 -0.440818936 0.606728396 0.444547466 0.088947129 0.008449405 0.822263725 0.435578876 0.689268533 0.757827108 asparagine 0 -0.02976115 0.050596063 0.005730502 -0.093750871 0.043378984 0.29726066 0.13162455 0.093337769 0.016676014 -0.247463683 -0.003201227 0.059170073 0.114892171 0.356667146 0.104449028 -0.427863291 0.290920374 0.305170086 0.109899672 0.113144598 aspartate 0.265342333 0.656052566 -0.401793122 1.076073887 -0.388291851 -0.208475722 -0.059704728 0.57762451 0.042645589 0.017101714 -0.421372779 -0.274672174 0.193679411 0.28581571 0.540622269 -0.3577236 -0.792016383 0.134045648 0.022896494 0.415878653 -0.076344412 benzoylcarnitine* -0.189940553 0.144875824 0.154002957 0.04984691 -0.126612933 -0.675284902 -0.373127801 -0.155071062 -0.675284902 0.304842009 0.332808281 0.148345342 1.57960422 0.328141486 -0.603250523 0 -0.675284902 -0.351210963 -0.072378193 0.372062462 -0.021734305 beta-alanine -0.152381669 0.070140528 -0.046132475 0.026262436 0.093535522 0.070644307 0.101965434 0 0.112567231 0.261630292 0.053719289 0.231560371 -0.050142317 0.05346451 0.084316761 0.040027158 -0.276938769 -0.148308401 0.056550775 0.270100005 -0.156585199 beta-hydroxyisovaleroylcarnitine 0.084813365 0.145732582 0.146181479 0.082241432 0.226992334 -0.042393134 0.310186202 0.178993066 0 -0.257237035 -0.309463626 -0.31957536 -0.033334667 -0.170500381 0.319248882 -0.218565626 -0.518881529 0.240630171 0.126025169 0.402172584 0.089832959 betaine 0.147404738 0.015454568 -0.033649874 0.120683491 0.224080671 0.071004289 0.304218107 0.096751302 0.297159371 0 -0.115572615 0.01883034 0.709866526 -0.113963445 0.179465939 -0.200063828 -0.644278522 0.287774799 0.235131175 0.096031196 0.085519344 butenoylcarnitine (C4:1) -1.351551174 -1.351551174 -1.167678624 -1.351551174 -1.351551174 -1.351551174 -1.351551174 -1.351551174 -1.351551174 0.430119604 -0.431259076 -1.351551174 -0.735198426 -0.579136202 -0.9381837 -0.35908312 -0.927238998 -1.351551174 -1.351551174 -0.301138478 -0.455009756 butyrylcarnitine (C4) 0.315041737 -0.388044318 0.478317419 -0.444393975 0.851098869 0.564929524 0.46197663 0.003921045 -0.085242468 1.145937691 0.632203472 0.330224309 0.322275634 -0.220115953 -0.150718064 0.535683999 0.072792994 -0.059708948 -1.37181407 1.239373454 0 carnitine 0.160607036 0.254889677 0.156618249 0.254952098 0.087194437 0.164668966 0.069617436 0.128571753 0.062264381 0.193100554 0.098933101 0.248058476 0.035538215 0 -0.23302781 -0.086659643 -0.465326051 -0.210434047 -0.052239913 0.207491698 -0.076192275 carnosine 0.525353314 0.390526241 0.725316207 0.500658277 -0.018527789 0.118228015 -0.409660243 0.012272075 -0.479779194 0.608861066 0.691423079 0.519871102 0.655709057 0.141785456 -0.254052117 -0.064362845 -0.835124462 -0.591978988 -0.284088749 0.057562222 -0.473738007 C-glycosyltryptophan 0.121739991 0.005003669 0.225409855 -0.038689956 0.151443383 0.154928467 0.131284229 0.41261153 -0.05322043 -0.213433688 -0.149867755 0.11248668 0.080998037 0.24555702 0.640147847 0 -0.317542559 0.559092888 0.074394543 0.091114328 0.405336091 choline 0.262006911 0.091878552 0.074388211 0.247570501 0 -0.066463343 -0.033278483 0.156478162 0.084595472 0.100392703 -0.090725237 0.241791234 0.292220154 0.057652088 0.085474473 -0.059607792 -0.437109014 -0.333302606 0.077809945 -0.32303476 -0.087704479 choline phosphate 0.170353872 -0.047992641 0.148607585 0.160900585 -0.006203405 -0.154224472 0.146887985 0.079172631 0.12470506 0.204205092 -0.113744172 0.13393774 0.153939148 -0.202739165 0 0.094683445 -0.429203066 0.059517903 0.190283357 0.126844286 0.005783965 citrulline -0.025014141 0.050768702 -0.19812119 0.262024689 0.133418317 0.154753656 0 0.128254206 -0.034685423 0.121583646 0.062688113 0.134302504 0.388860885 -0.099285933 0.085057292 0.100770708 -0.124847215 -0.246595986 -0.009197602 -0.026865865 0.219348378 creatine -0.036448058 -0.01792918 0.017119475 0.014584995 0 0.037711399 0.016097264 0.002067481 0.011002818 0.254135548 0.083717168 0.296974984 -0.01255849 0.005810979 0.059950319 0.109089277 -0.277085218 -0.050579765 0.118158571 0.097520312 -0.020991253 creatinine 0 0.016340462 0.004756385 -0.020648844 0.126319801 0.111830956 0.031760619 0.034181657 0.094308625 0.148950879 0.091595627 0.098169288 -0.111444814 0.003684948 -0.007943572 0.111693929 -0.477262256 -0.049440058 0.408884328 0.220726035 0.086427334 cystathionine -0.80049157 -0.336605977 -0.000320632 -0.298859563 -0.499778212 0.543541411 0.710435164 -0.117336426 -0.80049157 0.163943426 -0.127850687 -0.201140574 -0.80049157 -0.086434157 0.484276118 0 0.019183788 -0.80049157 -0.117729048 0.050739469 -0.079588571 cysteine 0.116855983 0.034041787 0.120809036 0.070198185 -0.109739929 0.070888926 0.213776005 0.135094139 0.257835983 -0.124439932 -0.367036128 0.016453909 -0.078222475 0.163227105 0.212271081 0 -0.540662601 0.039750305 0.110288267 0.066743612 0.039107912 cysteine-glutathione disulfide 0.04052232 -0.100477424 -0.11425214 -1.427537887 -0.381315765 -0.375042604 -0.336883285 0.024633035 -0.09535286 -0.686492558 -0.501067172 -0.783228697 -0.950627715 0.235150675 0.817827076 0.618483671 -1.427537887 0.326713176 0.266728864 0.185880652 0.264247862 cysteinylglycine 0.43393074 0.373281981 1.023921794 0.535842677 0.60749405 0.427272068 0.262379566 0.441973891 0.212782255 -0.098585269 0.003067869 0.044959321 -0.468384696 -0.1774612 -0.119874576 0.377001617 -0.345319797 -0.105774361 0.162352122 0.410926414 0.096785657 cytidine -0.032630215 0.042529068 0.273725555 -0.141160446 0.039423407 0.061242274 0.169575233 0.066088243 0.075516866 0.314483265 0 0.07541684 -0.028840491 -0.006961668 0.054324529 0.166245428 -0.325123477 -0.07595237 0.198196994 0.11730089 0.022878315 cytidine 5'-monophosphate (5'-CMP) -0.02376664 0.116375943 0.135498364 0.131273642 0.079978308 0.343637115 0.34539591 0.200294614 0.130059739 -0.162364291 -0.148020942 0.09058607 -0.124942967 0 0.496856992 0.211603437 -0.37527254 0.410146364 0.087861829 0.223360033 0.176421996 cytosine -0.295155706 0.012404313 -0.397284032 0.056925581 -0.103489832 -0.314155582 -0.52209047 -0.891283213 -0.59343548 0.264500019 -0.012560115 0.128465934 0.280945905 0.592520476 0.648755444 0.300647039 0.604447062 -0.444624314 0.184817493 0.363744961 -0.108639148 deoxycarnitine 0.174033124 0.141042945 0.110608657 0.105516056 0.084706205 0.06832581 0.169964306 0.009651297 0 0.087638232 0.014004253 0.04209127 0.413717355 0.047325387 0.184959624 -0.04600852 -0.504849684 -0.009620344 -0.028501721 0.101960188 -0.070429647 dihydroxyacetone phosphate (DHAP) -0.473287763 0.062466239 0.51610347 -0.747854812 0.311535657 0.251772419 -0.158820978 -0.243414754 -0.261739053 -2.13298725 -0.86839094 -0.856982402 -2.13298725 -1.493108561 0.343195005 0 -0.58906334 0.185115505 0.116843627 -0.586134449 -0.643915335 dimethyl sulfone 0.260543393 0.095960952 -0.431606239 -0.407892439 -0.420050071 0.128265037 -0.089871059 0.186492649 0.064528465 -2.990323417 -0.870762289 -1.322123904 -2.990323417 0.45111961 0.723130045 -0.056754181 -1.318412327 0.428710819 -0.044115691 0.087403918 0.042251449 dimethylarginine (SDMA + ADMA) -0.027511333 0.096478552 0.06607937 0.257926546 0.005025534 0.071105334 0.113252315 0.215659244 0.093891866 0.205765189 0.032919904 0.019014156 0.053532582 -0.032007468 0.103896839 0.137469003 -0.612060888 -0.116210258 0.027347445 -0.013057741 0 dimethylglycine 0.029828059 0.333150696 0.035408154 0.109976262 0.037668198 -0.011685108 -0.005633603 0.051075735 0.116154739 0.004760442 -0.013739494 0.11849702 0.590461727 0.196886721 0.420581181 -0.016282668 -0.331667448 -0.012197017 0 -0.006437048 0.061515577 ergothioneine -0.02294486 -0.089516517 -0.160240438 -0.17041198 0.083453941 0.005007527 0.311734539 0.00241351 0.229382428 0.045035091 0.331796229 0 0.202127762 0.461054986 0.576716202 0.316067591 -0.302631631 0.299159443 0.32167417 0.555297929 0.548339107 fructosyllysine 0.152682472 0.583175886 0.358811018 0.01458758 -0.048834672 0.389205839 0.192343912 0.178408813 0 -0.265743705 0.014562678 0.174819976 -0.163443995 0.494041455 0.524356767 0.081462724 -0.149164691 0.14484538 0.292682726 -0.195508494 0.15438965 gamma-glutamyl-alpha-lysine -0.296426957 0.652985225 0.642150196 0.030802466 0.424367212 0.318617236 0.409822017 0.605758929 0 -0.096694518 -0.512286506 -0.063907276 -1.138773953 0.506232311 0.349769164 -0.333458093 -0.382517403 0.074898083 0.503751088 0.359973634 0.075840932 gamma-glutamyl-epsilon-lysine 0 0.077232175 0.323207829 -0.099946429 0.170980211 0.270982164 0.386122145 0.317537858 0.273816654 0.124654441 -0.053932717 -0.124588151 -0.152390446 0.251319374 0.747929708 0.13511241 -0.535973877 0.525008378 0.174944727 0.053578683 0.435756839 gamma-glutamylglutamate 0 0.36179475 -0.090579559 0.005854981 0.457551767 -0.374552499 -0.509111954 0.318017644 -0.514990376 -0.846394931 0.024992902 -0.628262241 -0.051146794 0.230695783 0.035841784 0.020580429 -0.49450165 -0.577663192 0.805448746 -0.663568046 0.40838536 gamma-glutamylglutamine -0.12275457 0.391577893 -0.316325279 0.332057802 0.042792679 0.047868165 -0.159888155 0.5514876 -0.004726971 -0.116387914 0.354622167 0.343805541 0.633158746 0.654637999 -0.141161996 0.376121053 -0.074427185 -0.199100889 0.198762625 0.260571302 0.575357314 gamma-glutamylleucine 0.136677758 0.413591066 0.193158144 0.022566929 0.190811359 0.341334371 0.192994981 0.402461129 0.043492896 -0.128766879 -0.027002265 0 -0.099789805 0.225283224 0.319095943 -0.015047302 -0.464921253 0.138655762 0.123393529 -0.078234658 0.087992576 gamma-glutamylthreonine -0.054277805 0.296516346 0.142492018 0.132604274 0.181494223 0.001004634 0 0.20574589 -0.000971288 -0.171320861 0.024930667 -2.412350666 -2.412350666 0.264539634 -0.004352216 -0.017415337 -0.047817614 0.073107587 0.281062017 0.047198421 0.287560713 gamma-glutamylvaline -0.370662238 0.377667547 0.330091933 -0.31820655 0.002923063 -0.052394404 -0.002931632 0.388341934 -0.206361481 -0.724959959 -0.724959959 -0.724959959 -0.724959959 0.093780394 -0.724959959 -0.724959959 -0.393049042 0.103819863 0.25182929 0.365270929 -0.173909572 glutamate 0.13215153 0.166615021 0.311370287 0.041310612 0.235947671 0.117201216 0.160020304 0.095964536 0 -0.153652508 -0.025005124 -0.086301244 -0.173090884 0.070741977 0.158350111 0.030079622 -0.458238054 0.003442488 0.255174844 0.189871148 0.096187453 glutamate, gamma-methyl ester 0.106464318 0.152453809 -0.139640748 -0.018227658 0.094665613 0.195671847 -0.055176849 0.137485994 -0.025122005 0.029934152 0 0.114964837 0.130119233 0.004678435 0.082050195 -0.044243693 -0.453576446 0.088276507 0.236270048 -0.163310978 0.144136373 glutamine -0.296095753 0.018950094 -0.012019615 -0.05916828 0.036857516 0.104506452 0.142038193 0 0.112070896 0.030117507 0.000451675 0.023665362 0.089804798 -0.028455175 0.118654055 0.140131787 -0.464194956 0.103484511 0.011473723 0.042029185 0.013444512 glutathione, oxidized (GSSG) 0.149175382 0.194363044 -0.011009802 -0.02513372 0.004721257 0.160666043 0.305223172 0.17158972 0.005344548 0.060108958 -0.028611954 0.115997061 0 0.171615158 0.390787567 -0.001123592 -0.47297855 0.530903193 0.278960935 0.242103198 0.456353356 glutathione, reduced (GSH) 0.371644941 0.157435222 0.93250373 0.33429757 0.413463459 0.442481387 0.398107819 0.102187168 0.269488836 0.29421633 0.243258346 0.26056394 -0.40483103 -0.356566036 -0.304960184 0.193981342 -0.369819932 0.202575478 -0.080094304 0.110176333 0 glycerophosphorylcholine (GPC) 0.05283681 -0.15231666 0.115061502 0.066873694 -0.051472824 -0.033516286 -0.092386397 0.049954403 -0.109557773 0.253161704 0.435798539 0.495695559 0.017101352 0.249824211 0.430413447 0.105594335 -0.113749847 0.396353385 0.389416036 0.361756299 0.381155855 glycerophosphoserine* -0.008739751 -0.072807187 -0.103197591 0.202467172 0.102827683 -0.153100136 0.29887922 -0.159145142 0.231917045 -0.16769629 -0.032062523 0.028967413 -0.287511749 0.131294667 0.538493507 0.285458916 -0.216877067 0.48990073 0.446546752 0.50070742 0.437631128 glycine 0 0.079582306 -0.070490697 0.013920458 0.040475692 0.17481443 0.050316076 0.040147124 0.047637687 0.066040853 -0.005632652 0.092537548 0.222245042 0.144804272 0.138287959 0.042322809 -0.52230916 -0.064719955 0.166741988 -0.056902655 0.0533668 glycylleucine -0.022177216 -0.235100007 0.314742145 -0.090291864 0.010950829 0.055030839 0 -0.157225165 -0.043429853 -0.020182537 0.101416048 0.056823085 -0.208338846 -0.034704639 0.343673943 0.103036688 -0.579818207 0.659446881 0.311318075 0.193488434 0.364865618 glycylvaline -0.126634888 -0.083138898 0.254399443 -0.088908807 -0.024924225 0.07072045 0.11540047 -0.133068018 0.011098931 -0.056873003 0.059381636 0 -0.21619369 -0.080170099 0.225956261 0.092213025 -0.626066546 0.370890717 0.228404403 0.26349433 0.209876885 guanidinoacetate -0.056247691 -0.123982856 -0.050584849 0.044458718 -0.076618756 0.028227614 -0.063247709 -0.057941841 -0.028922987 0.28963428 -0.008200553 0.22099913 0.55963214 -0.264396884 0.197144796 0.021706275 -0.287576407 0.201509793 0.048467662 -0.056091856 0.126367215 guanine 0.11761657 -0.154863041 -0.02596339 -0.400796619 -0.118077815 -0.030767215 0.070447994 0 0.032922201 0.140089939 -0.03359154 0.153995104 -0.340661708 -0.095008627 0.126792221 0.009979223 -0.089441966 -0.028297779 0.223479202 -0.210786724 -0.107391236 guanosine -0.057757916 -0.076668128 -0.053991404 0.000295141 0.02167368 -0.011218862 0.021211915 0.022992131 -0.001966717 0.055240509 -0.110055017 -0.016713205 0.097579294 0.02789045 0.189518431 -0.078174392 -0.196729565 -0.017173887 0.243984438 -0.240147203 0.090730952 histamine 0.702735887 0.662987999 0.821502464 0.598727344 0.5838976 0.7203447 -0.080882674 0.593274553 0.275490317 0.423365748 0.241340219 0.72581221 0.721636831 0.932341366 0.216965685 -0.027757421 -0.245634714 0 -0.297913288 -0.004939625 0.411595221 histidine betaine (hercynine)* -0.051903026 0.082896015 0.220942792 -0.009443302 0 0.166571469 0.535647757 0.294638644 0.37474109 0.106216412 0.252940307 -0.040750931 -0.016929245 0.312987588 0.935515451 0.157459081 -0.268450836 0.577049951 0.272538446 0.684822107 0.490554598 histidine methyl ester 0.055929261 0.209860929 0.196492512 0.116978118 0.284841995 0.328362617 0.222983849 0.069469983 0.033115237 -0.654146833 -0.196923267 -0.389493995 -0.156699052 0 0.181255897 0.040598522 -0.504535056 0.179476857 -0.01782804 0.124251435 0.223572755 homostachydrine* 0.124535839 0.666187624 0.518045076 0.354216801 0.777678703 0.097410521 0.707699691 0.707703668 0.333343047 -0.569184984 0 -0.373393689 0.70003079 0.522878084 0.571001417 -0.275084688 -0.717903576 0.035829616 0.012876678 0.041717444 -0.187570942 hydroxy-N6,N6,N6-trimethyllysine* 0.186770044 0.414005432 0.067716944 0.216294666 0.114810048 0.22727107 -0.338845215 -0.041912884 0.036006886 0.263444653 0.316129061 0.180982243 0 -0.412805902 0.114535507 -0.00044312 -0.412376444 -0.156596193 -0.191118972 0.036201313 0.005825713 imidazole lactate -0.260856971 -0.342781832 -0.063551354 -0.193249625 -0.144838464 -0.114391716 0.276280778 0.253398468 -0.335929957 0.390487354 0.401292049 0.13885058 -0.676248988 0.194986889 0.459276682 0.112047419 -0.123040145 -0.053833176 0.538200394 0.313040594 0.500561687 imidazole propionate -0.246636658 -0.505848165 -0.504730122 0.358515615 -0.693150192 -0.885768137 -0.433786996 -0.480775346 -0.599613379 0.489278399 -0.351989222 0.292161999 -0.699984408 -0.08607965 1.007499334 0.561198094 0.12095768 0.453120866 0.111287649 0.412364429 0.527846648 inosine 5'-monophosphate (IMP) 0.219273326 0.251164604 0.358037416 0.341228939 0.365398796 0.3195924 0.309663967 0.231638813 0.255388715 0.042075661 0 0.151799445 -0.098691456 -0.10278131 0.197525899 0.186225776 -1.556215399 -0.12514546 0.184406865 0.087320082 -0.063926722 isobutyrylcarnitine (C4) -0.615088748 -0.390935151 -0.755092286 -0.398554395 -0.134279788 -0.341977402 0.051402596 -0.054188682 -0.245940111 1.034981195 0.861514259 0.73818486 1.515803333 1.322726568 -0.196466635 1.209355782 0.403255107 -0.218693461 0.179934343 1.283034198 0.836183552 isoleucine 0.256249911 -0.131021936 0 0.280773583 0.015342519 -0.062410307 0.447634786 0.415795113 0.418707074 0.237752264 -0.064094175 -0.050968034 0.00577523 0.116020925 0.281426605 0.439722483 -0.488588791 0.309354623 0.585755869 0.247141173 0.330752625 kynurenine -0.061603269 0.293094226 0.140523019 0.041683045 0.647305215 0.448279832 0.020485909 0 0.29427716 0.255543152 -0.049083019 -0.159727985 0.055509943 -0.094781133 0.323477392 0.105050831 -0.435512158 0.310905759 0.232246449 0.254209267 0.415245661 leucine 0.077617826 0 0.148877378 -0.01191841 0.080631508 0.08677631 0.178947309 0.136735515 0.028075925 -0.114659186 -0.075812792 -0.01604133 -0.138450743 0.0544435 0.228675695 0.055014314 -0.584322072 0.210827311 0.273809389 -0.093330155 0.141810133 leucylalanine 0.111066791 0.247588345 0.874398187 -1.067040064 0.361177911 0.451952747 -0.053238657 -1.067040064 0.03255247 0.022806624 0.219881039 -0.07738057 -0.669401367 -0.234441908 0.540151722 -0.386261212 -0.503286169 0.682606821 0 0.128884366 0.534501879 leucylglutamine* 0.592433959 -0.181193889 1.017488273 -0.531165215 0.057615722 0.860877482 0.157378157 -0.395102968 0.161935253 -0.185559484 0.389435406 0.264704962 -0.560780339 -0.113049185 0.093695861 -0.197577634 -0.966467716 0.874355355 0 -0.429203228 0.320903541 leucylglycine -0.37029693 -0.178814482 0.63626965 -0.404003121 -0.136617409 0.12207157 -0.642700778 -0.483859976 -0.738989025 -0.261545505 0.418432879 0.149556387 -0.442648792 -0.131211624 0.200985251 0.015347537 -0.256781848 0.520083594 -0.103713296 -0.212676142 0.372318798 lysine 0 0.245107523 0.35919557 0.103390855 0.333557413 0.211291943 0.227816864 0.2672877 0.174034651 0.123338619 0.011527481 -0.048382251 -0.201769371 0.002504871 0.249149102 0.23990225 -0.43509135 -0.066416132 0.049842216 -0.024445542 0.075666837 malonylcarnitine 0.139320046 0.27303945 0.138240633 0.093348873 0.157655786 0.175689866 0.061594845 0.104909205 0.074339144 0.150385113 0.004573117 0.239003176 -0.134590062 -0.078552684 -0.149695896 0 -0.653295711 -0.193024673 0.033588911 0.129541169 0.014095796 methionine -0.133832327 0.125545609 0.188314919 -0.374493967 0.074166026 0.165201851 0.06577254 -0.080322178 -0.191446401 -0.209881267 -0.23586857 -0.036326308 -0.053172747 0.015648537 0.198438568 -0.216812146 -0.466409361 0.166634099 0 -0.28625174 0.00221947 methionine sulfoxide -0.38897031 0.119234533 0.289070915 -0.602255813 0 0.146473242 -0.146989997 -0.401025684 -0.45691837 -0.40809654 -0.182462921 -0.214442448 -0.172434173 0.020547754 0.39146312 -0.470250263 -0.520644024 0.197105808 -0.149785146 -0.343080124 -0.124051634 N,N,N-trimethyl-5-aminovalerate -0.416450181 -0.41059863 -0.271328887 -0.311979541 -0.9487359 0.023547007 -0.061670111 -0.642186812 -0.089975856 0.801518353 0.707980026 0.514495028 0.130027193 0.090087538 0.213169984 0.289384388 -0.071310519 0.586789296 0.530672569 0.301560534 0.736761705 N,N,N-trimethyl-alanylproline betaine (TMAP) 0.043570118 0.219843481 -0.122962944 0.168675614 0.173987476 0.060584046 -0.058834206 0.069135615 0.035110972 0.172645969 0.224193347 0.172126119 0.049563662 0.113422841 -0.154941953 0.167256996 -0.592765623 -0.444137844 0.087160088 0.1488044 0 N,N-dimethylalanine -0.779214913 -0.07740574 -0.263178487 0.284637612 -0.186074368 -0.602123284 -0.290658103 -0.448914223 -0.96085378 -0.81000934 0.270285602 -0.764510404 -0.96085378 0.753320622 0.699330671 1.16120386 0.215788034 0.25574063 -0.011253494 0.031651239 0.116977861 N,N-dimethyl-pro-pro 0.691568501 0.353418826 0.567113813 0.12084906 0.201585417 0.385771719 0.05873099 -0.276025771 0.012980025 0.350541045 0 0.138310686 0.912774228 0.70894158 0.163292077 -0.238260237 -0.913489252 -0.089432459 -0.134834878 0.071280254 0.237552406 N1-methyladenosine 0.23720171 0.139229202 0.205830946 0.357637325 -0.102432062 0.136340459 0.159127182 0.224977227 0.229161842 -0.037816375 -0.061919833 -0.072801686 -0.017357526 -0.147192269 0.358125854 0.049860554 -0.388765717 0 0.131567471 0.105686639 0.105755886 N6,N6,N6-trimethyllysine -0.001022676 0.310745273 0.10285835 0.080418809 0.164894604 0.18150682 0.201978294 0.31670501 0.209424739 -0.001960276 0.086436827 -0.078935815 -0.082342007 0.033249689 0.200703765 0.198309945 -0.694536472 0 0.093827427 0.033106254 0.093740147 N6,N6-dimethyllysine 0.041933424 0.199605367 0.208454489 0.226626648 0.081551051 0.125323374 0.135763626 0.200235131 -0.01125625 0.132300434 0.021672342 0.082274281 -0.059009876 0 0.143332148 0.121788665 -0.676127148 -0.208197497 -0.070002749 0.182849039 0.161543997 N6-carboxymethyllysine 0.258486501 0.500714989 0.263634759 0.424981424 0.233765511 0.113821611 -0.067960367 0.165687108 -0.135752283 -0.099151035 0.180014304 0.008385336 0.060012642 0 -0.502906371 0.02182516 -0.955973222 -0.266586763 -0.379829208 -0.230633942 -0.31002377 N6-methyllysine -0.01587489 0.088743068 0.178129867 0.16110554 0 0.123325201 0.168316147 0.166920986 -0.084817701 0.089816707 0.084504196 0.214467839 0.102282714 -0.011718401 0.249363692 0.094144743 -0.443491689 -0.165072105 -0.064402653 0.187718453 0.125220214 N-acetylarginine -0.782774288 0.026917734 -0.655263863 0.297076762 0.237506711 -0.076853076 -0.782774288 0.172553155 0.040429667 -0.782774288 -0.280934707 -0.782774288 -0.127061114 -0.070196804 0.646428877 -0.043032351 -0.534870674 0.111770379 0.339325041 0 -0.206690991 N-acetylasparagine -0.178660976 0.005786359 -0.055628919 -0.310304973 0.053523421 -0.011095093 -0.047446176 9.87014E-05 0.095052075 -9.87111E-05 -0.071499763 0.27278869 0.389061633 0.083225815 0.048266414 -0.090903081 -0.116153836 -0.179606483 0.095436875 -0.0704884 -0.06202486 N-acetyl-aspartyl-glutamate (NAAG) -1.571908521 -1.911445393 -1.418770149 -1.85169692 -0.026320135 -0.132477252 1.168374036 0.250757171 0.738129263 -1.911445393 -1.902631557 -1.478742108 -1.581316657 0.569647067 0.970861158 0.025645114 0.245627105 0.703810844 0.639564475 0.659510093 0.82653436 N-acetylglucosaminylasparagine -0.041442882 0.035807829 0.235920936 -0.247539711 -0.074372089 0.115452378 0.010826344 -0.034894949 0.109726819 0.234884588 -0.137135913 -0.448683072 -0.361360786 -0.448683072 0.276635241 -0.285178642 -0.448683072 0.473171567 0.112303589 -0.022233519 0 N-acetylglutamine -0.35519696 0.231838786 -0.156901766 -0.074412903 0.166292464 0.115827715 0.098264089 0.307108427 -0.03192415 0.026441624 -0.161143377 -0.068588213 0.268175847 0 0.232931765 -0.099111315 -0.006512139 0.207930528 0.1645657 0.100899217 0.237240968 N-acetylhistidine -0.022116412 0.709225111 -0.200933385 -0.759352806 -0.007173747 0.167907193 0.344522539 -0.759352806 0.086618763 -0.759352806 -0.172904807 -0.023105778 0.276803405 0.265041707 0.617788748 -0.759352806 -0.25025449 -0.008566132 0.024695628 -0.759352806 0.33144338 N-acetylmethionine sulfoxide -0.288591319 -0.209877063 -0.101879986 -0.024396626 0.021462069 -0.212607839 0.083014726 0.214721904 0.00173819 -0.36839844 -0.186945655 -0.254841827 -0.149001522 -0.097103593 0.258097791 0 -0.843336125 0.153234326 0.343546172 -0.305552685 0.251187116 N-acetylneuraminate -0.050413004 0.0978286 0 0.07518652 0.074039644 -0.010586834 0.022498968 -0.00168232 -0.026508805 -0.07561549 0.115912828 0.083533182 0.204425313 0.094204539 0.114420707 0.076500862 -0.327891427 -0.046101153 0.138147097 0.115713308 0.136770141 N-acetylputrescine -0.769507648 0.156931461 -0.114513 -0.262931094 0.180007469 0 0.086555026 0.379911115 0.346218041 -0.220217107 -0.080250691 -0.401624198 -0.202830073 0.160167474 0.709450602 -0.023136246 -0.226873256 0.437449891 0.44567691 -0.073742605 0.100658483 N-acetylserine -0.177021936 -0.023519451 -0.310685993 -0.126458775 -0.358613264 -0.22464572 -0.136529605 -0.1661539 -0.236670231 0.42556815 0.134233396 0.410615237 0.095619315 -0.131000033 0.264048631 0.321301423 -0.302673589 -0.041637267 0.347134631 -0.012081011 0.223597738 nicotinamide 0.142848286 0.092184637 0.126164367 0.095522613 0 -0.024576027 -0.078272442 -0.010521847 -0.028688288 0.196454328 0.159111957 0.256004253 0.122842013 -0.107515355 0.064987145 0.104804436 -0.278512517 -0.067600686 0.089363773 0.095456617 0.054684841 nicotinamide N-oxide -0.335905037 0.100316536 -0.374972625 -0.283267044 0.220033698 0.200993008 0.207063423 0.43991731 -0.058089008 0.131745561 0.115181006 0.191209231 -0.268013838 0.059348484 0.490730774 0 -0.277370957 -0.170047926 0.422092164 -0.057849929 -0.050411854 nicotinamide ribonucleotide (NMN) 0.368933863 0.391243055 0.311754312 0.728262277 0.591317906 0.393938566 0.255666753 0.601510597 0.315003112 0.022054009 0.060212801 0.356293713 0.340668275 0 -0.588285198 -0.001329377 -0.637953667 -0.573516566 0.054600705 -0.161019566 0.336645541 nicotinamide riboside -0.199476989 -0.255859274 0.023855901 -0.025893535 0.163429957 0.157632714 0.403352463 0.081120924 0.03021997 0.364165015 0.026131784 -0.138150242 0.095466206 -0.35696853 0 0.41626609 -0.549263063 -0.219455266 0.299083768 0.147562634 0.210447733 N-methylproline 0.065598851 0.39743486 0.166985111 -0.245385215 -0.303328704 -0.027636559 -0.348765291 0.149594816 -0.621538276 0.50170914 0.334893861 0.026893275 -0.29035587 -0.340794465 0.205008885 0.110787715 -0.621538276 -0.621538276 0.449719332 0.261216298 0.392734062 N-monomethylarginine 0.213322349 -0.268190357 0.280094484 0.302859845 0.041344349 -0.005102188 0.077998858 0.172143458 0.098945083 0.288342319 0.143068404 0.072533377 0.186647469 -0.084164096 0.005076287 -0.406464931 -0.595458111 0.080057997 0.087144002 -0.611538184 0.095076366 O-methyltyrosine 0.026822015 0.174497878 0.04641609 0.018054197 0.116900111 0.299749889 0.086949591 0.195213559 0.181405865 0 -0.083553073 0.107999662 -0.020430097 -0.008827934 0.222532318 0.07216712 -0.389411435 0.230932288 0.067822935 -0.061866395 0.09845195 ophthalmate 0.114016007 0.402278771 0.387062573 0.141284566 0.156226054 0.17450351 -0.006508062 0.309434903 -0.111786703 -0.095551478 -0.34181867 -0.09844827 0.382786509 -1.25600634 0.317818212 -0.685031721 -0.127133903 0.462307855 0 0.046111622 0.203258637 ornithine 0.015548944 0.208235085 0.278119251 -0.113030093 0.114404909 0.141990346 0 0.024109846 -0.219006366 -0.209429669 -0.196265627 -0.039979989 0.29283342 -0.143411573 0.217390431 -0.26942121 -0.594667575 -0.129512204 0.047466992 -0.122994613 0.041260127 oxindolylalanine 0.203382529 0.390477094 0.254956855 0.040590736 0 -0.064311268 -0.094797966 0.238704112 0.332017405 -0.1505953 -0.338171183 -0.094087653 0.440997896 0.025181496 0.134240046 0.005941714 -0.380245907 0.220183688 -0.082309781 0.095931596 0.013029479 pantetheine 0.211393349 0.233873322 0.391916749 0.354880159 0.205227621 0.099032611 -0.027514868 0.114505393 0.096308208 0.230018537 0.397895137 0.148160973 0.015948546 0.050684569 -0.447872168 -0.129225453 -0.727852401 -0.680640255 -0.002241776 0 0.096650242 phenylacetylglycine -0.256275929 -0.481547157 0.161530527 0.029215366 -0.199588385 0.051890297 -0.001663749 0 -0.155221957 -0.081591634 -0.342208078 0.259786683 -1.28712829 0.324022614 0.390693653 -0.179666921 0.081206079 0.409045243 0.027166729 -0.208264863 0.612074369 phenylalanine 0 0.090612721 0.00216628 0.009911935 0.103625822 0.023669545 0.087054179 0.083113111 0.123886435 -0.192484336 -0.162369862 -0.083195061 0.137678457 0.054833606 0.203462424 0.028475409 -0.482637808 0.123895797 0.169671401 -0.121767648 0.093425472 phenylalanylalanine -0.440299129 -0.654019316 0.302179092 -0.739318342 -0.311089693 -0.141001387 -0.548609561 -0.739318342 -0.6455903 -0.557612261 0.259152695 -0.739318342 -0.227683932 -0.128307852 0.155346493 0.097269856 -0.331175583 0.747516582 0.018154844 0 0.35413096 phenylalanylglycine -0.070479956 -0.362694673 0.459940443 -0.39279262 -0.048267514 0.15570131 -0.165688965 -0.20164467 -0.169277613 -0.063534261 0.112230015 -0.094407839 -0.504717237 -0.000574886 0.361546394 0.098247304 -0.744173473 0.632143923 0.282307438 -0.087270743 0.43439041 pipecolate -0.213720114 0.019626311 -0.245834653 -0.319319551 0 0.312671424 0.272036794 0.088748564 0.090211417 -0.217165921 -0.178551997 -0.19316315 -0.880090285 0.453381933 0.569434711 -0.073112954 -0.359502215 1.440904203 0.146615999 0.103000238 0.211520409 pro-hydroxy-pro 0.011688036 -0.042277689 -0.10621747 -0.453369437 0.051408896 0.074537253 0.293173818 0.114531149 0.054452075 -1.577628645 -1.262760039 -1.577628645 -0.564219794 0.09435822 0.888782571 0.137079892 0.089988853 0.718901825 1.040455122 0 0.202213385 proline -0.329238521 0.194676646 -0.056195544 -0.371788986 0.168982187 0.114305605 -0.033038338 -0.065885804 -0.045985134 -0.270270002 -0.170191944 -0.211286446 -0.177292514 0.086984912 0.20199331 -0.198114279 -0.36083086 0.087321421 0.035864138 -0.253342662 0.043330893 prolylglycine -0.142722012 0.275260153 0 0.131173833 0.156745755 0.229477197 0.50229196 0.537857785 0.598582656 0.431502482 -0.020534159 0.009953812 -0.118345607 0.289206501 0.470180525 0.52718741 -0.282260464 0.118406734 0.658807596 -0.049584033 0.134640228 propionylcarnitine (C3) 0.129839593 0.630119159 0.037161856 0.463489829 0.264102115 -0.135461396 -0.09611207 0.292208482 0.061156963 0 0.386159652 0.138308464 0.819834444 0.684463011 -0.163122573 0.330895495 -0.706385898 -1.008168505 0.293608627 0.482762823 0.273019652 putrescine -0.167204952 -0.053427711 0.125270214 -0.190633998 0.410595423 0.106663252 0.903652792 0.442919507 0.553120108 -0.283908904 -0.29567811 -0.053841101 -0.372598921 0.012330915 1.061099927 0.302899444 -0.11458112 0.914203718 0.771862537 -0.110559076 0.36220361 pyridoxamine 0.333594532 0.494755822 0.441325203 0.620441527 0.256739067 0.407636209 0 0.210682459 0.370371703 0.15015644 0.105888748 0.042857525 0.213227453 0.252202883 -0.203603415 -0.201999471 -0.534393697 -0.174129776 0.055547818 -0.183214604 0.154858275 pyridoxamine phosphate 0.203378884 0.213993671 0.380725859 0.290196704 0.080357469 0.203669378 0.139589627 0.000487822 -0.654190973 -0.29397256 0.292125688 0.304622581 0.211376815 -0.02578781 -0.064167155 0.040768679 -0.39952152 0.008745682 0 0.042292655 0.061097327 S-adenosylmethionine (SAM) -0.021962113 0 0.142350835 0.050152664 0.022677352 0.066670131 0.272024809 0.099146978 0.108549291 -0.005017044 0.032484082 -0.071399823 -0.041408488 -0.001149605 0.393941734 0.135863982 -0.413705795 0.326520286 0.250194522 0.351069652 0.141054595 serine 0 -0.091603724 0.084566094 -0.050514307 0.224486728 0.119691972 0.414487758 0.277836015 0.27058649 0.114346159 -0.088006665 -0.057613082 0.205292987 0.108275333 0.369195339 0.238177484 -0.395066639 0.456015109 0.447680077 0.147508544 0.276893007 serotonin -0.211240274 -0.095235849 0.477001838 0.005950904 -0.152967291 0.143603309 -0.179019189 0 -0.226406719 0.461187416 0.598919524 0.686251964 0.737498929 1.01738794 1.022550953 0.058578145 -0.591893748 0.629610043 -0.215248701 0.402848665 0.065334111 spermidine -0.352680365 -0.189969793 0.105352234 -0.288420722 0.232003146 0.203139462 0.662161623 0.043440714 0.324659756 -0.385613001 -0.493003916 -0.343297192 -0.358749215 -0.151952491 0.839378481 0.023024945 -0.537040113 0.795557741 0.160559047 0.505069378 0.246917757 spermine 0 0.147798217 0.370708014 0.080973022 0.311594497 0.324025808 0.151313202 -0.176972736 0.294777068 -0.08517079 -0.205037745 -0.213199689 -0.082930006 -0.122910482 0.477916939 0.15828229 -0.395037879 0.177278622 0.16533419 0.583643758 0.068682453 stachydrine -0.044504951 -0.149676527 -0.241900994 -0.185528764 0.167806171 0 0.290195335 0.056090539 0.055640929 -0.168725702 -0.061492718 0.011018322 0.232627448 0.989566141 1.917805838 0.947466402 -0.336044245 0.184380381 0.706268556 0.295059132 0.292896358 succinylcarnitine (C4-DC) 0.514789864 0.718973801 0.343218414 0.788301079 0.052082473 0.293355942 -0.208290477 0.293028967 -0.034767071 0.612538164 0.388992961 0.592267241 0.113564783 0.097643557 -0.504325757 0 -0.562595753 -0.674588785 -0.224568355 0.138313887 0.025127161 taurine -0.008259379 -0.024503404 -0.032510021 -0.03066808 0.021731686 0.001715918 0.057038721 -0.009505484 0.03118773 0.217460215 0.053140853 0.261101068 0.018655001 0 0.106668444 0.052473874 -0.257841254 0.031548437 0.090630802 0.026146901 0.011068692 taurocyamine -0.809530597 -0.734114983 -0.308424729 -0.832393703 -0.601495036 -0.335385263 -0.266662889 -0.248420792 -0.492039541 0 -0.300017481 -0.083427291 -0.402205424 -0.199089615 0.4850417 0.013118434 -0.072068433 0.096777738 -0.092778532 0.175399956 0.122118597 thiamin (Vitamin B1) -0.115804383 0 -0.013010353 0.073077706 0.039715724 0.053548371 -0.013805389 0.102306465 -0.028618244 -0.593488901 -0.52491251 -0.273026644 -0.482755781 -0.308122946 -0.234777931 -0.316773102 -0.90190494 -0.442902058 0.076710261 -0.545479871 -0.053675417 thioproline 0 0.177228849 0.264214634 0.138457148 0.070607252 0.170576941 0.197323724 0.186437826 0.213768388 -0.120691228 -0.094049817 0.090213079 -0.10820017 0.203365243 0.085723971 0.040514767 -0.513348665 -0.020966968 0.321919384 0.093732305 0.274704618 threonine 0 0.105520333 0.097126899 0.114902403 0.137857383 0.060796622 0.152047338 0.168747533 0.088811619 -0.081785817 0.0162615 -0.085139767 -0.112923576 0.239788369 0.291686684 0.222546116 -0.382020996 0.044377208 0.302519335 -7.18521E-05 0.16377778 tiglylcarnitine (C5:1-DC) -0.945485576 -0.325601453 -0.343404289 -0.360523904 -0.603937993 -0.539845135 -0.558390353 -0.231436145 -0.402012493 -0.170256047 -0.295060938 -0.453183006 0 0.15417582 0.390829194 0.055614037 -0.186476501 0.174906267 0.31481782 0.464772293 0.154830042 trans-4-hydroxyproline -0.328425681 -0.415798333 -0.118471197 -0.540737835 -0.315613681 -0.196365236 -0.023175979 0.057552792 -0.378936159 -0.141346585 -0.36281878 0.003678394 -0.707457332 -0.13924751 0.210913098 -0.011765348 -0.204841964 0.106232136 0 0.154415431 -0.177036273 tricine -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 -1.259371413 triethanolamine -0.144071251 0.04380614 -0.389791019 -0.067800664 -0.533895948 -0.580114057 -0.534275731 -0.539074838 -0.428059061 0.770954725 0.677429489 1.009679309 0.642304252 0.626700919 1.102841349 0.666177363 0 0.211814636 0.859586943 0.383406981 0.538594134 trigonelline (N'-methylnicotinate) -0.128298924 -0.098911216 0.082911489 -0.285693462 -0.042844194 -0.170100809 0 0.017309401 -0.205917303 -0.561265669 -0.255871742 -0.2130661 -0.09943052 0.38670188 0.784067683 0.13845383 -0.153619479 0.470571591 0.378499598 0.389672359 0.365144415 trimethylamine N-oxide 0.524264118 0.247230135 0.927121951 0 0.465445339 0.141473095 -0.249751371 0.520520414 -0.013479161 -0.547750823 0.128985653 0.995972156 0.438365314 0.292142085 0.548071461 0.527414522 0.466281845 0.431242941 -0.222690872 -0.319475482 0.293998424 trizma acetate -1.298334201 -1.298334201 0.093748025 -1.298334201 -1.298334201 -0.907331337 -0.153944301 -1.298334201 -1.298334201 -1.298334201 -1.298334201 -0.746796897 -0.103454523 -1.298334201 -1.298334201 -1.298334201 -0.604917103 -0.849199578 -1.25774021 -1.298334201 -0.840878946 tryptophan -0.001702131 0.178404611 0.025055265 0.108958041 -0.23230548 -0.284062237 -0.06553114 0.138316783 0.205756518 -0.08606309 -0.217071244 0.024312173 0.287925618 0.28172796 0.099752641 0.277986393 -0.228562674 0.25575229 0.482645073 0.187632355 0.217952952 tyrosine -0.145756812 0.348529315 0.054510129 -0.117627014 0.050578998 -0.026096752 -0.096926856 0.095958041 0 -0.224112577 0.000101397 0.036714632 0.788371897 0.100320954 0.172937332 -0.143890627 -0.225929814 0.011770326 0.083195136 -0.177062555 0.084170033 urea 0.009758199 0.163198807 0 -0.053651001 0.114368876 0.189274087 0.088556769 0.049507941 0.052322161 -0.077684266 -0.017070305 0.05341193 -0.133359694 0.350201521 0.499589339 0.01263568 -0.18093539 0.158567796 0.211667138 -0.035465474 0.161248665 valine 0.167160152 -0.041019921 -0.042932805 0.236558113 0.051615723 0 0.348426219 0.295618635 0.319301474 0.242952812 -0.125220481 0.004741347 -0.010223931 0.17435729 0.331188106 0.401621025 -0.386718037 0.333603631 0.500857625 0.296663759 0.271857641 X-10445 0.016512981 -0.33298131 0.090460618 -0.215786543 -0.29011967 -0.112056664 -0.110655224 -0.013047995 0.510987041 0.011955406 -0.030309624 -0.020427501 -0.176892763 0.168129944 0.071097772 -0.168350158 -0.316027088 0.143462251 -0.086967998 -0.145707478 0.128895546 X-10457 0.164190729 0.253324677 0.151733289 0.284075235 0.202256805 0.145554961 -0.094721988 0.110715803 -0.115456951 0.280988383 0.264992136 0.191434705 0.322799814 0.277489793 -0.127330984 0.068976847 -0.617484869 -0.396954168 0.067467799 0.058459143 0 X-11381 -0.249692054 0.127469923 -0.566340845 0.217844515 -0.078101351 -0.234594569 -0.178067308 0.072440947 0.09413561 0.812436944 0.593953405 0.856017898 0.493581171 0.500430006 0.425704442 0.665550419 -0.091262007 0.451168286 0.607486665 0.825443354 0.446594805 X-11787 0.115555656 -0.002282476 0.298277297 -0.00041115 0.033656002 -0.033459215 0.186092416 0.075429303 0.028226048 0.298213707 0.032193448 0.098258447 0.007528168 0 0.390627508 -0.077634352 -0.381211214 0.482749397 0.225983891 0.162705224 0.150500841 X-12100 0.242978506 0.285750032 0.163902219 0 -0.107976797 0.023335984 -0.206951061 0.022172285 0.203327973 -0.128735745 -0.288024404 -0.113597103 0.245439991 -0.015233065 -0.099946357 -0.213430066 -0.671822961 0.011760676 -0.187538967 -0.284156696 -0.193152116 X-12101 0.17806111 0.676397855 0.414829304 0.569397245 0.086224159 0.074425513 -0.177184212 0.230831935 -0.140719248 0.443130843 0.588268842 0.308902577 -0.053944533 0.272412987 -0.039508521 0.214334339 -0.187391281 -0.310679951 0.093662061 0.8383914 0.22875378 X-12462 0.659284281 0.238123781 0.564830288 -0.302946473 -0.182609626 0.050235161 -1.090191013 0.132923561 0.354940829 -0.068961757 -1.090191013 -0.211972669 -0.562514662 0.027872481 0.360194552 0.278879482 -1.090191013 0.402293779 0.021993986 -1.090191013 0.043806494 X-12798 1.329843808 1.460513369 1.417237754 1.311163742 1.421753465 1.203095224 1.352308208 1.351380324 1.212932843 0.289567138 0.055015496 0.156949773 0.1617587 -0.066719338 -0.189554133 -0.001749521 -0.630791184 -0.106575786 0 0.107335926 0.008667508 X-14056 0.372304723 0.175162318 -0.403138731 0.231388551 -0.023106135 0.36867428 0.355822886 0.671806087 0.463034771 0.303550675 -0.547784426 0.392795134 0.992855455 0.160307624 0.650923161 0.028854486 -0.136200441 0 -0.261603706 0.047186368 0.091746129 X-15136 0.049015097 0.017526744 -0.009459558 0.086146035 0.028266328 0.123725488 0.035055065 0.219900119 -0.058885171 0.052779656 0.025271003 0.20524422 0.03546293 0.066127248 0.079764313 0.017870399 -0.464554273 -0.281207053 -0.077674743 -0.073349505 -0.126515054 X-15161 -0.187763888 -0.211806951 0.228382233 -0.600358119 0.489471063 -0.339653478 -0.014547852 -0.410864233 -0.069405204 -1.010626339 0.102100488 -0.034871105 -1.010626339 0.428828418 0.219607981 0.312972784 -1.010626339 0.101819399 0.970475128 0.336491947 1.039111323 X-15461 0.254875986 0.279617857 0.301268069 0.214058749 0.254696747 0.168085806 0.116132895 0.101760363 0.153660016 0.187841783 -0.002014861 0.147048806 0.125008062 0 -0.04648182 -0.030296926 -0.518423261 -0.117515578 0.028485156 0.184090875 0.022577116 X-22162 0.219917681 0 0.030764833 0.211767221 -0.036195749 0.047665404 -0.029392391 0.307374242 0.160217094 0.006105213 -0.12089439 -0.727427139 -0.132457427 0.157198742 0.285827203 0.108975765 -0.010979023 0.023754346 0.435937644 0.124751226 0.106143406 X-23171 -1.014910132 0.202126903 -0.422809413 0.468598635 0.233673783 0.29888923 0.4330863 0.159636738 -1.014910132 -0.21026148 -0.310842199 -1.014910132 -0.504621385 -0.196867664 0.40056211 -0.114711323 -1.014910132 0 0.102864162 0.122868421 0.230232007 X-23587 -0.533395602 -0.533395602 0.13657453 -0.533395602 -0.533395602 -0.533395602 0.09014649 -0.533395602 -0.412431117 -0.192274751 -0.533395602 -0.533395602 -0.533395602 -0.533395602 0.667591934 -0.117982396 -0.094418274 0.743782577 -0.533395602 -0.533395602 0.020302981 X-23593 -0.173212317 0.073135586 -0.117372061 0.037419546 0.071516491 0.167898911 0.196253593 0.129628828 -0.057368106 0 0.118172928 0.027618382 -0.294631496 0.110608204 0.339645992 0.26747352 -0.260226908 0.095220606 0.321068655 0.199959635 0.142366899 X-23639 -0.037662767 0.354238574 0.139829801 0.119070454 0.578579247 0.106460512 0.074262261 0.148894928 -0.061123045 -0.43298142 0.385986752 0.043211159 -0.37977863 -0.207867087 0.468773746 0 -0.292140104 0.621379022 0.06744563 0.266875886 0.122374949 X-23665 0.245307985 0.105158636 0.136951997 -0.683559222 0.180758591 0.368348184 0.182154422 -0.093940577 -0.042447639 -0.184658145 0.105283973 -0.12123021 -0.117342633 -0.122970698 0.601639428 -0.077487923 -1.097940818 0.638391703 0.000933983 -0.224233353 0.257507938 X-23739 -0.471927821 0.083969159 0.076653282 0.021298895 0.211310406 0.11170077 0.454030852 0.42219114 0.139645894 -0.411797148 -0.329612991 -0.163761069 0.20371099 0 0.629831714 0.261859863 -0.275459187 0.523980899 0.458886158 0.474754487 0.234703511 X-24224 0.206024326 0.227622247 -1.079976161 0.152548993 0.143618056 0.075655552 0.017571434 0.220133853 -0.139406805 -1.079976161 -0.336274447 -1.079976161 -0.22842058 0.046590474 -0.07047443 -1.079976161 -1.079976161 -0.155475037 -0.101313513 -0.119243894 0 X-24425 -0.022689945 0.113669146 -0.3921214 0.447519066 0.034682335 0 -0.138845729 0.042274461 0.129741507 0.263200435 -0.039291095 0.409541707 0.625015419 0.180229377 -0.086196647 0.191648283 -0.242573295 -0.330589414 0.140063623 -0.380522949 0.131065295 X-24697 -0.147961476 -0.061335127 0 -0.193429544 0.416598505 -0.044162034 -0.181903435 0.010899045 0.023638142 -0.028263426 -0.055489947 -0.057377777 -0.380073579 -0.371264086 -0.016296656 -0.004679215 -0.414032752 -0.2630997 0.664461392 -0.500055278 0.030205327 X-25109 -0.00650926 -0.128888584 0.162757608 -0.664799766 -0.108667063 0.440315429 -0.184704734 -0.802092986 -0.802092986 -0.684345522 -0.802092986 -0.055283456 -0.802092986 0.059469093 0.433283618 -0.802092986 -0.802092986 0.259437771 0.135877247 -0.802092986 -0.558872058 X-25422 0 -0.077885997 0.157275472 0.090039341 0.529702925 0.502711028 0.422910465 0.739521864 0.27364268 -1.287496211 -0.078169318 -1.287496211 -0.488449645 0.470909491 0.80868929 0.43306642 -0.151339006 0.268954339 0.15691074 -0.028027132 0.382789735 X-25855 0.289464987 0.405782675 0.144279125 0.477465336 0.323088494 0.253184808 0.038540438 0.186748941 0.21112407 0.37325484 0.267685038 0.148653802 0.205801181 -0.154102205 0 -0.068412366 -0.747155285 -0.037905941 0.026851666 0.129034108 -0.101450563 X-25936 -0.621979489 -0.079598818 -0.342487519 -0.644431721 0.107544595 0.034108711 -0.31104642 -0.529226538 0.061931655 0.043457477 0.093971557 -0.256837736 -0.015536874 -0.164886917 0.201970663 0.038043265 -0.10782528 0.21961832 0.102492647 -0.156246399 0.059186294 xanthine -0.048493015 0.037975565 -0.044022219 0.041925805 0.101218014 -0.063018593 -0.227294514 -0.008007993 -0.206166101 -0.009673786 0.071368481 0.0157928 0 0.146701603 0.11479836 0.002553004 -0.774086731 -0.11485465 0.304923522 -0.064526647 0.223592003 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY PATHWAY_SORTORDER TYPE INCHIKEY SMILES CAS CHEMSPIDER HMDB KEGG PUBCHEM PLATFORM (N(1) + N(8))-acetylspermidine Amino Acid Polyamine Metabolism 550 NAMED CC(NCCCNCCCCN)=O HMDB0002189,HMDB0001276 C01029,C00612 496,123689 Pos Early (R)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1920 NAMED CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O HMDB0013127 53481617 Pos Early (S)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1921 NAMED CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O HMDB0013127 71464477 Pos Early 1-methyl-4-imidazoleacetate Amino Acid Histidine Metabolism 91 NAMED ZHCKPJGJQOPTLB-UHFFFAOYAW O=C(O)CC1=CN(C)C=N1 2625-49-2 68319 HMDB0002820 C05828 75810 Pos Early 1-methyl-5-imidazoleacetate Amino Acid Histidine Metabolism 92 NAMED UJCGYTCAMOHYCG-UHFFFAOYAA O=C(O)CC1=CN=CN1C 4200-48-0 4954265 HMDB04988 6451814 Pos Early 1-methylguanidine Amino Acid Guanidino and Acetamido Metabolism 562 NAMED VJQCNCOGZPSOQZ-UHFFFAOYAR N=C(N)NC 22661-87-6 28576 HMDB0001522 C02294 10111 Pos Early 1-methylhistamine Amino Acid Histidine Metabolism 90 NAMED FHQDWPCFSJMNCT-UHFFFAOYAR CN1C=C(CCN)N=C1 501-75-7 3488 HMDB0000898 C05127 3614 Pos Early 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4317 NAMED LDHMAVIPBRSVRG-UHFFFAOYAE C[N+]1=CC(C([NH-])=O)=CC=C1 1005-24-9 8305504 HMDB0000699 C02918 457 Pos Early 1-ribosyl-imidazoleacetate* Amino Acid Histidine Metabolism 96 NAMED AHPWEWASPTZMEK-UHFFFAOYAY OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2 29605-99-0 4292299 HMDB0002331 C05131 440569 Pos Early 2-aminoheptanoate Lipid Fatty Acid, Amino 1751 NAMED RDFMDVXONNIGBC-UHFFFAOYAG OC(C(CCCCC)N([H])[H])=O 1115-90-8 198338 HMDB0094649 227939 Pos Early 2'-deoxyadenosine Nucleotide Purine Metabolism, Adenine containing 4170 NAMED OLXZPDWKRNYJJZ-RRKCRQDMBK NC1=C(N=CN2C(CC3O)OC3CO)C2=NC=N1 16373-93-6 13135 HMDB0000101 C00559 13730 Pos Early 2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 4263 NAMED CKTSBUTUHBMZGZ-SHYZEUOFBO [H][C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(N)C=C2)=O)[H] 951-77-9 13117 HMDB0000014 C00881 13711 Pos Early 2-methylbutyrylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 397 NAMED IHCPDBBYTYJYIL-UHFFFAOYAT CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O 31023-25-3 4932320 HMDB0000378 6426901 Pos Early 2-methylmalonylcarnitine (C4-DC) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1776 NAMED XROYFEWIXXCPAW-UHFFFAOYAB [O-]C(CC(C[N+](C)(C)C)OC(C(C)C(O)=O)=O)=O 149181-64-6 21403178 HMDB0013133 53481628 Pos Early 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 491 NAMED ARBHXJXXVVHMET-UHFFFAOYAC OC(C(CCC/N=C(N)/N)=O)=O 3715-10-4 542 HMDB0004225 C03771 558 Pos Early 3-amino-2-piperidone Amino Acid Urea cycle; Arginine and Proline Metabolism 489 NAMED YCCMTCQQDULIFE-UHFFFAOYAX NC1CCCNC1=O 1892-22-4 4371576 HMDB0000323 5200225 Pos Early 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 4284 NAMED QCHPKSFMDHPSNR-UHFFFAOYAN O=C(O)C(C)CN 214139-20-5,10569-72-9 58481 HMDB0002166 C05145 64956 Pos Early 3-formylindole Xenobiotics Food Component/Plant 4786 NAMED OLNJUISKUQQNIM-UHFFFAOYAL O=CC1=CNC2=CC=CC=C12 487-89-8 9838 HMDB29737 C08493 10256 Pos Early 3-hydroxyhexanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1922 NAMED C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O Pos Early 3-hydroxyhexanoylcarnitine (2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1923 NAMED C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O Pos Early 3-hydroxyoctanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1925 NAMED [O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O Pos Early 3-hydroxyoctanoylcarnitine (2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1926 NAMED [O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O Pos Early 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 4239 NAMED JSJWCHRYRHKBBW-UHFFFAOYAH OC(CCNC(N)=O)=O 462-88-4 109 HMDB0000026 C02642 111 Pos Early 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 563 NAMED TUHVEAJXIMEOSA-UHFFFAOYAM N=C(N)NCCCC(O)=O 463-003,463-00-3 486 HMDB0003464 C01035 500 Pos Early 4-hydroxyglutamate Amino Acid Glutamate Metabolism 51 NAMED HBDWQSHEVMSFGY-SCQFTWEKBW OC(C(O)=O)C[C@@H](C(O)=O)N 2485-33-8 388936 HMDB0001344 C03079 439902 Pos Early 4-imidazoleacetate Amino Acid Histidine Metabolism 97 NAMED PRJKNHOMHKJCEJ-UHFFFAOYAF O=C(O)CC1=CNC=N1 645-65-8 86856 HMDB0002024 C02835 96215 Pos Early 5-aminovalerate Amino Acid Lysine Metabolism 136 NAMED JJMDCOVWQOJGCB-UHFFFAOYAD OC(CCCCN)=O 660-88-8 135 HMDB0003355 C00431 138 Pos Early 5-hydroxylysine Amino Acid Lysine Metabolism 119 NAMED YSMODUONRAFBET-UHFFFAOYAX N[C@@H](CCC(O)CN)C(O)=O 13204-98-3 1002 HMDB0000450 C16741 3032849 Pos Early 5-methylthioadenosine (MTA) Amino Acid Polyamine Metabolism 556 NAMED WUUGFSXJNOTRMR-IOSLPCCCBD NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3 2457-80-9 388321 HMDB0001173 C00170 439176 Pos Early acetylcarnitine (C2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 1841 NAMED RDHQFKQIGNGIED-MRVPVSSYBU C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O 5080-50-2 5406074 HMDB0000201 C02571 7045767 Pos Early acetylcholine Lipid Neurotransmitter 1940 NAMED C[N+](C)(C)[CH-]COC(C)=O 60-32-1 HMDB0000895 C01996 187 Pos Early adenine Nucleotide Purine Metabolism, Adenine containing 4148 NAMED GFFGJBXGBJISGV-UHFFFAOYAT NC1=NC=NC2=C1N=CN2 73-24-5 185 HMDB0000034 C00147 190 Pos Early adenosine Nucleotide Purine Metabolism, Adenine containing 4147 NAMED OIRDTQYFTABQOQ-KQYNXXCUBX NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3 58-61-7 54923 HMDB0000050 C00212 60961 Pos Early adenosine 5'-monophosphate (AMP) Nucleotide Purine Metabolism, Adenine containing 4140 NAMED UDMBCSSLTHHNCD-RWLQFSFNBF NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O 149022-20-8 10239183 HMDB0000045 C00020 6083 Pos Early AICA ribonucleotide Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4115 NAMED 4000 NC(C1=C(N(C2OC(C(C2O)O)COP(O)(O)=O)C=N1)N)=O 3031-94-5 195 HMDB0001517 C04677 65110 Pos Early alanine Amino Acid Alanine and Aspartate Metabolism 29 NAMED QNAYBMKLOCPYGJ-REOHCLBHBS O=C(O)[C@@H](N)C 56-41-7 5735 HMDB0000161 C00041 5950 Pos Early alanylleucine Peptide Dipeptide 663 NAMED RDIKFPRVLJLMER-UHFFFAOYAD NC(C)C(NC(CC(C)C)C(O)=O)=O 1638-60-4 227831 HMDB0028691 259583 Pos Early anserine Amino Acid Histidine Metabolism 87 NAMED MYYIAHXIVFADCU-QMMMGPOBBJ CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O 10030-52-1 100482 HMDB0000194 C01262 112072 Pos Early arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 483 NAMED ODKSFYDXXFIFQN-UHFFFAOYAT N=C(N)NCCCC(N)C(O)=O 1119-34-2 227 HMDB0000517 C00062 6322 Pos Early ascorbate (Vitamin C) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4348 NAMED CIWBSHSKHKDKBQ-JLAZNSOCBT OCC(O)C1OC(C(O)=C1O)=O 134-03-2 10189562 HMDB0000044 D00018,C00072 54670067 Pos Early asparagine Amino Acid Alanine and Aspartate Metabolism 40 NAMED DCXYFEDJOCDNAF-REOHCLBHBD NC(C[C@H](N)C(O)=O)=O 70-47-3 6031 HMDB0000168 C00152 6267 Pos Early aspartate Amino Acid Alanine and Aspartate Metabolism 36 NAMED CKLJMWTZIZZHCS-REOHCLBHBW NC(C(O)=O)CC(O)=O 56-84-8 5745 HMDB0000191 C00049 5960 Pos Early benzoylcarnitine* Xenobiotics Chemical 6190 NAMED O=C(C1=CC=CC=C1)OC(C[N+](C)(C)C)CC([O-])=O 105450-08-6 28689447 Pos Early beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 4240 NAMED UCMIRNVEIXFBKS-UHFFFAOYAL NCCC(O)=O 107-95-9,56-41-7 234 HMDB0000056 C00099 239 Pos Early beta-hydroxyisovaleroylcarnitine Amino Acid Leucine, Isoleucine and Valine Metabolism 364 NAMED IGLHHSKNBDXCEY-UHFFFAOYAG [O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O 99159-87-2 21403176 Pos Early betaine Amino Acid Glycine, Serine and Threonine Metabolism 7 NAMED KWIUHFFTVRNATP-UHFFFAOYAI O=C(C[N+](C)(C)C)[O-] 107-43-7 19951173,242 HMDB0000043 C00719 247 Pos Early butenoylcarnitine (C4:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1872 NAMED C/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O Pos Early butyrylcarnitine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1769 NAMED QWYFHHGCZUCMBN-SECBINFHBA CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O 25576-40-3 184820 HMDB0002013 C02862 439829 Pos Early carnitine Lipid Carnitine Metabolism 1933 NAMED PHIQHXFUZVPYII-ZCFIWIBFBS [O-]C(C[C@@H](O)C[N+](C)(C)C)=O 461-05-2 10455 HMDB0000062 C00487,C00308 288 Pos Early carnosine Amino Acid Histidine Metabolism 84 NAMED CQOVPNPJLQNMDC-ZETCQYMHBX OC([C@H](CC1=CNC=N1)NC(CCN)=O)=O 305-84-0 388363 HMDB0000033 C00386 439224 Pos Early C-glycosyltryptophan Amino Acid Tryptophan Metabolism 261 NAMED CPXSBHKDEPPWIX-RAYCSJGIBM N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13 180509-18-6 9157171 HMDB0240296 10981970 Pos Early choline Lipid Phospholipid Metabolism 2233 NAMED CRBHXDCYXIISFC-UHFFFAOYAW [O-]CC[N+](C)(C)C 67-48-1 149278 HMDB0000097 C00114 305 Pos Early choline phosphate Lipid Phospholipid Metabolism 2234 NAMED YHHSONZFOIEMCP-UHFFFAOYAD C[N+](C)(CCOP(O)([O-])=O)C 72556-74-2 119298 HMDB0001565 C00588 1014 Pos Early citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 492 NAMED RHGKLRLOHDJJDR-UHFFFAOYAQ NC(C(O)=O)CCCNC(N)=O 372-75-8 810 HMDB0000904 C00327 9750 Pos Early creatine Amino Acid Creatine Metabolism 528 NAMED CVSVTCORWBXHQV-UHFFFAOYAV CN(C(N)=N)CC(O)=O 57-00-1 566 HMDB0000064 C00300 586 Pos Early creatinine Amino Acid Creatine Metabolism 529 NAMED DDRJAANPRJIHGJ-UHFFFAOYAV CN(C(N1)=N)CC1=O 60-27-5 568 HMDB0000562 C00791 588 Pos Early cystathionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 453 NAMED ILRYLPWNYFXEMH-UHFFFAOYAH OC(C(CCSCC(N)C(O)=O)N)=O 535-34-2 811 HMDB0000099 C02291 439258 Pos Early cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 455 NAMED XUJNEKJLAYXESH-REOHCLBHBU SC[C@H](N)C(O)=O 56-89-3,52-90-4 5653 HMDB0000574 C00097 5862 Pos Early cysteine-glutathione disulfide Amino Acid Glutathione Metabolism 573 NAMED BNRXZEPOHPEEAS-UHFFFAOYAL NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O 13081-14-6 3455404 HMDB0000656 R00900 3080690 Pos Early cysteinylglycine Amino Acid Glutathione Metabolism 576 NAMED ZUKPVRWZDMRIEO-UHFFFAOYAS NC(C(NCC(O)=O)=O)CS 19246-18-5 58762 HMDB0000078 C01419 439498 Pos Early cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 4252 NAMED UHDGCWIWMRVCDJ-XVFCMESIBD OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O 65-46-3 5940 HMDB0000089 C00475 6175 Pos Early cytidine 5'-monophosphate (5'-CMP) Nucleotide Pyrimidine Metabolism, Cytidine containing 4248 NAMED IERHLVCPSMICTF-FHLVPPQOBD NC1=NC(N(C2OC(C(C2O)O)COP(O)(O)=O)C=C1)=O 63-37-6 5414497 HMDB0000095 C00055 6131 Pos Early cytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 4253 NAMED OPTASPLRGRRNAP-UHFFFAOYAY NC1=NC(NC=C1)=O 71-30-7 577 HMDB0000630 C00380 597 Pos Early deoxycarnitine Lipid Carnitine Metabolism 1932 NAMED JHPNVNIEXXLNTR-UHFFFAOYAL C[N+](C)(C)CCCC([O-])=O 6249-56-5 705 HMDB0001161 C01181 22620 Pos Early dihydroxyacetone phosphate (DHAP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1232 NAMED GNGACRATGGDKBX-NUQVWONBAJ OCC(COP(O)(O)=O)=O 102783-56-2 3833110 HMDB0001473 C00111 668 Pos Early dimethyl sulfone Xenobiotics Chemical 6153 NAMED HHVIBTZHLRERCL-UHFFFAOYAG CS(C)(=O)=O 67-71-0 5978 HMDB0004983 C11142 6213 Pos Early dimethylarginine (SDMA + ADMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 498 NAMED YDGMGEXADBMOMJ-LURJTMIEBT N[C@@H](CCCNC(N(C)C)=N)C(O)=O 102783-24-4 110375 HMDB0003334,HMDB0001539 C21189,C03626 123831,169148 Pos Early dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 6 NAMED FFDGPVCHZBVARC-UHFFFAOYAX CN(C)CC(O)=O 1118-68-9 653 HMDB0000092 C03626 673 Pos Early ergothioneine Xenobiotics Food Component/Plant 4894 NAMED SSISHJJTAXXQAX-UHFFFAOYAO S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1 58511-63-0 2297320 HMDB0003045 C05570 5351619 Pos Early fructosyllysine Amino Acid Lysine Metabolism 121 NAMED BFSYFTQDGRDJNV-QCNRFFRDBO OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O 21291-40-7 110281 HMDB0034879 9839580 Pos Early gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 640 NAMED LNLLNTMHVMIMOG-YUMQZZPRBS O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O 58747 65254 Pos Early gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid 641 NAMED JPKNLFVGUZRHOB-YUMQZZPRBM N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O 17105-15-6 5378717 HMDB0003869 7015685 Pos Early gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 634 NAMED OWQDWQKWSLFFFR-WDSKDSINBR O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O 1116-22-9 83831 HMDB0011737 C05282 92865 Pos Early gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 635 NAMED JBFYFLXEJFQWMU-WDSKDSINBP O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O 10148-81-9 133013 HMDB0011738 C05283 150914 Pos Early gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 639 NAMED MYFMARDICOWMQP-YUMQZZPRBM CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O 2566-39-4 133115 HMDB0011171 151023 Pos Early gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 644 NAMED GWNXFCYUJXASDX-JUZNGCLZBW CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O 5652-48-2 21403107 HMDB0029159 76078708 Pos Early gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid 647 NAMED SITLTJHOQZFJGG-UUEFVBAFBQ O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N 2746-34-1 HMDB0011172 7015683 Pos Early glutamate Amino Acid Glutamate Metabolism 44 NAMED WHUUTDBJXJRKMK-UHFFFAOYAD O=C(O)[C@@H](N)CCC(O)=O 56-86-0 591 HMDB0000148 C00025,C00217 33032 Pos Early glutamate, gamma-methyl ester Amino Acid Glutamate Metabolism 54 NAMED ZGEYCCHDTIDZAE-UHFFFAOYAN O=C(CCC(C(O)=O)N)OC 1499-55-4,1499-55-4 66546 HMDB0061715 68662 Pos Early glutamine Amino Acid Glutamate Metabolism 45 NAMED ZDXPYRJPNDTMRX-VKHMYHEABV OC([C@@H](N)CCC(N)=O)=O 56-85-9 5746 HMDB0000641 C00064 5961 Pos Early glutathione, oxidized (GSSG) Amino Acid Glutathione Metabolism 567 NAMED YPZRWBKMTBYPTK-BJDJZHNGBD O=C([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)NCC(O)=O 103239-24-3 58835 HMDB0003337 D00031,C00127 65359 Pos Early glutathione, reduced (GSH) Amino Acid Glutathione Metabolism 566 NAMED RWSXRVCMGQZWBV-WDSKDSINBK O=C(N[C@@H](CS)C(NCC(O)=O)=O)CC[C@@H]([C@@](O)=O)N 70-18-8 111188 HMDB0000125 D00014,C00051 124886 Pos Early glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 2237 NAMED SUHOQUVVVLNYQR-MRVPVSSYBR O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO 28319-77-9 571409 HMDB0000086 C00670 71920 Pos Early glycerophosphoserine* Lipid Phospholipid Metabolism 2242 NAMED ZWZWYGMENQVNFU-AKGZTFGVBY OC([C@@H](N)COP(OCC(CO)O)(O)=O)=O 2339060 3081457 Pos Early glycine Amino Acid Glycine, Serine and Threonine Metabolism 1 NAMED DHMQDGOQFOQNFH-UHFFFAOYAW NCC(O)=O 56-40-6 730 HMDB0000123 C00037 750 Pos Early glycylleucine Peptide Dipeptide 819 NAMED DKEXFJVMVGETOO-LURJTMIEBJ OC([C@@H](NC(CN)=O)CC(C)C)=O 869-19-2 83812 HMDB0000759 C02155 92843 Pos Early glycylvaline Peptide Dipeptide 829 NAMED STKYPAFSDFAEPH-LURJTMIEBB CC(C)[C@@H](C(O)=O)NC(CN)=O 1963-21-9 2006926 HMDB0028854 2724807 Pos Early guanidinoacetate Amino Acid Creatine Metabolism 527 NAMED BPMFZUMJYQTVII-UHFFFAOYAQ NC(NCC(O)=O)=N 352-97-6 743 HMDB0000128 C00581 763 Pos Early guanine Nucleotide Purine Metabolism, Guanine containing 4184 NAMED UYTPUPDQBNUYGX-UHFFFAOYAE NC(N1)=NC2=C(NC=N2)C1=O 73-40-5 744 HMDB0000132 C00242 135398634 Pos Early guanosine Nucleotide Purine Metabolism, Guanine containing 4183 NAMED NYHBQMYGNKIUIF-UUOKFMHZBU O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1 118-00-3 6544 HMDB0000133 C00387 6802 Pos Early histamine Amino Acid Histidine Metabolism 88 NAMED NTYJJOPFIAHURM-UHFFFAOYAP NCCC1=CNC=N1 51-45-6 753 HMDB0000870 C00388 774 Pos Early histidine betaine (hercynine)* Xenobiotics Food Component/Plant 4932 NAMED GPPYTCRVKHULJH-UHFFFAOYAG C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C 534-30-5 2340795 HMDB0029422 3083620 Pos Early histidine methyl ester Amino Acid Histidine Metabolism 102 NAMED BXRMEWOQUXOLDH-LURJTMIEBZ N[C@@H](CC1=CNC=N1)C(OC)=O 1499-46-3 83857 92893 Pos Early homostachydrine* Xenobiotics Food Component/Plant 4934 NAMED XULZWQRXYTVUTE-ZETCQYMHBF C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O 1195-94-4 390180 HMDB0033433 C08283 441447 Pos Early hydroxy-N6,N6,N6-trimethyllysine* Amino Acid Lysine Metabolism 117 NAMED [O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O Pos Early imidazole lactate Amino Acid Histidine Metabolism 83 NAMED ACZFBYCNAVEFLC-YFKPBYRVBI OC(C(O)=O)CC1=CN=CN1 14403-45-3 389128 HMDB0002320 C05568 793 Pos Early imidazole propionate Amino Acid Histidine Metabolism 80 NAMED ZCKYOWGFRHAZIQ-UHFFFAOYAI OC(CCC1=CN=CN1)=O 1074-59-5 63798 HMDB0002271 70630 Pos Early inosine 5'-monophosphate (IMP) Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4119 NAMED GRSZFWQUAKGDAV-RWLQFSFNBK OC1C(C(N2C=NC3=C2N=CNC3=O)OC1COP(O)(O)=O)O 4691-65-0 5482599 HMDB0000175 C00130 8582 Pos Early isobutyrylcarnitine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 426 NAMED CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O 25518-49-4 HMDB0000736 168379 Pos Early isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 385 NAMED AGPKZVBTJJNPAG-UHFFFAOYAW NC(C(O)=O)C(C)CC 73-32-5 769 HMDB0000172 C06418,C00407,C16424 6306 Pos Early kynurenine Amino Acid Tryptophan Metabolism 267 NAMED YGPSJZOEDVAXAB-QMMMGPOBBJ N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O 2922-83-0 141580 HMDB0000684 C00328 161166 Pos Early leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 332 NAMED O=C([C@H](CC(C)C)N)O 61-90-5 HMDB0000687 C00123 6106 Pos Early leucylalanine Peptide Dipeptide 867 NAMED HSQGMTRYSIHDAC-UHFFFAOYAG O=C(C(CC(C)C)N)NC(C)C(O)=O 7298-84-2 227625 HMDB0028922 81721 Pos Early leucylglutamine* Peptide Dipeptide 1047 NAMED JYOAXOMPIXKMKK-UHFFFAOYAJ O=C(C(CC(C)C)N)NC(CCC(N)=O)C(O)=O 3511125 HMDB0028927 4305457 Pos Early leucylglycine Peptide Dipeptide 872 NAMED LESXFEZIFXFIQR-UHFFFAOYAD O=C(C(CC(C)C)N)NCC(O)=O 686-50-0 71402 HMDB0028929 79070 Pos Early lysine Amino Acid Lysine Metabolism 105 NAMED KDXKERNSBIXSRK-YFKPBYRVBE NC(C(O)=O)CCCCN 56-87-1 5747 HMDB0003405 C00739,C00047 5962 Pos Early malonylcarnitine Lipid Fatty Acid Synthesis 1472 NAMED ZGNBLKBZJBJFDG-UHFFFAOYAY O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C 853728-01-5 21403153 HMDB0002095 22833583 Pos Early methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 434 NAMED FFEARJCKVFRZRR-BYPYZUCNBW CSCCC(N)C(O)=O 63-68-3 5907 HMDB0000696 C00073 6137 Pos Early methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 440 NAMED QEFRNWWLZKMPFJ-YGVKFDHGBW O=C(O)[C@@H](N)CCS(C)=O 3226-65-1 139840 HMDB0002005 C02989 158980 Pos Early N,N,N-trimethyl-5-aminovalerate Amino Acid Lysine Metabolism 138 NAMED CDLVFVFTRQPQFU-UHFFFAOYAF C[N+](C)(C)CCCCC([O-])=O 34236878 14274897 Pos Early N,N,N-trimethyl-alanylproline betaine (TMAP) Amino Acid Urea cycle; Arginine and Proline Metabolism 519 NAMED O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O HMDB0240365 Pos Early N,N-dimethylalanine Amino Acid Alanine and Aspartate Metabolism 33 NAMED QCYOIFVBYZNUNW-BYPYZUCNBG C[C@@](C(O)=O)(N(C)C)[H] 2812-31-9 4589713 5488191 Pos Early N,N-dimethyl-pro-pro Peptide Modified Peptides 1219 NAMED O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C Pos Early N1-methyladenosine Nucleotide Purine Metabolism, Adenine containing 4154 NAMED QQBGTSSELNKRID-IOSLPCCCBM N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C 15763-06-1 4573813 HMDB0003331 C02494 27476 Pos Early N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 116 NAMED MXNRLFUSFKVQSK-UHFFFAOYAO C[N+](C)(CCCCC(C([O-])=O)N)C 23284-33-5 140379 HMDB0001325 C03793 440120 Pos Early N6,N6-dimethyllysine Amino Acid Lysine Metabolism 115 NAMED XXEWFEBMSGLYBY-ZETCQYMHBT OC([C@@H](N)CCCCN(C)C)=O 2259-86-1 167778 HMDB0013287 C05545 193344 Pos Early N6-carboxymethyllysine Carbohydrate Advanced Glycation End-product 1436 NAMED NUXSIDPKKIEIMI-UHFFFAOYAH OC(CNCCCCC(C(O)=O)N)=O 5746-04-3 11217184 HMDB0240347 123800 Pos Early N6-methyllysine Amino Acid Lysine Metabolism 114 NAMED PQNASZJZHFPQLE-LURJTMIEBL O=C([C@H](CCCCNC)N)O 1188-07-4 144469 HMDB0002038 C02728 164795 Pos Early N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 499 NAMED SNEIUMQYRCDYCH-LURJTMIEBE O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N 155-84-0 60752 HMDB0004620 C02562 67427 Pos Early N-acetylasparagine Amino Acid Alanine and Aspartate Metabolism 42 NAMED HXFOXFJUNFFYMO-BYPYZUCNBZ OC([C@@H](NC(C)=O)CC(N)=O)=O 4033-40-3 90090 HMDB0006028 99715 Pos Early N-acetyl-aspartyl-glutamate (NAAG) Amino Acid Glutamate Metabolism 55 NAMED OPVPGKGADVGKTG-UHFFFAOYAF CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O 3106-85-2 5065 HMDB0001067 C12270 188803 Pos Early N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 1431 NAMED YTTRPBWEMMPYSW-VFFCQLMOBE O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O 2776-93-4 21403014 HMDB0000489 C04540 123826 Pos Early N-acetylglutamine Amino Acid Glutamate Metabolism 48 NAMED KSMRODHGGIIXDV-YFKPBYRVBV OC([C@H](CCC(N)=O)NC(C)=O)=O 2490-97-3 158492 HMDB0006029 C02716 182230 Pos Early N-acetylhistidine Amino Acid Histidine Metabolism 73 NAMED KBOJOGQFRVVWBH-ZETCQYMHBN OC([C@@H](NC(C)=O)CC1=CNC=N1)=O 39145-52-3 68142 HMDB0032055 C02997 75619 Pos Early N-acetylmethionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 441 NAMED NPIMMZJBURSMON-UHFFFAOYAA OC(C(CCS(C)=O)NC(C)=O)=O 108646-71-5 167798 11902949 Pos Early N-acetylneuraminate Carbohydrate Aminosugar Metabolism 1419 NAMED KBGAYAKRZNYFFG-BOHATCBPBL OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1 131-48-6 10292217 HMDB0000230 C00270 439197 Pos Early N-acetylputrescine Amino Acid Polyamine Metabolism 538 NAMED KLZGKIDSEJWEDW-UHFFFAOYAE CC(NCCCCN)=O 18233-70-0 109095 HMDB0002064 C02714 122356 Pos Early N-acetylserine Amino Acid Glycine, Serine and Threonine Metabolism 11 NAMED JJIHLJJYMXLCOY-BYPYZUCNBM OC[C@@H](C(O)=O)NC(C)=O 97-14-3 58744 HMDB0002931 65249 Pos Early nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4305 NAMED DFPAKSUCGFBDDF-UHFFFAOYAZ NC(C1=CN=CC=C1)=O 98-92-0 911 HMDB0001406 C00153 936 Pos Early nicotinamide N-oxide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4316 NAMED USSFUVKEHXDAPM-UHFFFAOYAT O=C(C1=C[N+]([O-])=CC=C1)N 1986-81-8 65522 HMDB0002730 72661 Pos Early nicotinamide ribonucleotide (NMN) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4307 NAMED DAYLJWODMCOQEW-TURQNECABR O[C@@H]1[C@@H](COP([O-])(O)=O)O[C@@H]([N@@+]2=CC=CC(C(N)=O)=C2)[C@@H]1O 1094-61-7 13553 HMDB0000229 C00455 14180 Pos Early nicotinamide riboside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4308 NAMED NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O 1341-23-7 HMDB0000855 C03150 439924 Pos Early N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 518 NAMED CWLQUGTUXBXTLF-UHFFFAOYAJ O=C(O)C1N(C)CCC1 475-11-6 541 HMDB0094696 643474 Pos Early N-monomethylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 521 NAMED NTNWOCRCBQPEKQ-YFKPBYRVBT OC([C@H](CCCN([H])/C(N([H])[H])=N/C)N([H])[H])=O 53308-83-1 117259 HMDB0029416 C03884 132862 Pos Early O-methyltyrosine Amino Acid Tyrosine Metabolism 217 NAMED MWZPENIJLUWBSY-UHFFFAOYAX OC1=CC=C(CC(C(OC)=O)N)C=C1 1080-06-4 69406 HMDB0014903 D00762 441350,2723935 Pos Early ophthalmate Amino Acid Glutathione Metabolism 584 NAMED JCMUOFQHZLPHQP-UHFFFAOYAD O=C(NC(CC)C(NCC(O)=O)=O)CCC(C(O)=O)N 495-27-2 7993181 HMDB0005765 7018721 Pos Early ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 487 NAMED AHLPHDHHMVZTML-BYPYZUCNBZ O=C(O)[C@@H](N)CCCN 3184-13-2 6026 HMDB0000214 C00077 6262 Pos Early oxindolylalanine Amino Acid Tryptophan Metabolism 263 NAMED OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O 20977764 Pos Early pantetheine Cofactors and Vitamins Pantothenate and CoA Metabolism 4339 NAMED ZNXZGRMVNNHPCA-VIFPVBQEBP O=C(NCCC(NCCS)=O)[C@H](O)C(C)(C)CO 496-65-1 388453 HMDB0003426 C00831 439322 Pos Early phenylacetylglycine Peptide Acetylated Peptides 1190 NAMED UTYVDVLMYQPLQB-UHFFFAOYAZ OC(CNC(CC1=CC=CC=C1)=O)=O 500-98-1 61452 HMDB0000821 C05598 68144 Pos Early phenylalanine Amino Acid Phenylalanine Metabolism 140 NAMED COLNVLDHVKWLRT-QMMMGPOBBC NC(C(O)=O)CC1=CC=CC=C1 63-91-2 5910 HMDB0000159 C00079 6140 Pos Early phenylalanylalanine Peptide Dipeptide 921 NAMED MIDZLCFIAINOQN-WPRPVWTQBF O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O 3918-87-4 4589716 HMDB0028988 5488196 Pos Early phenylalanylglycine Peptide Dipeptide 926 NAMED GLUBLISJVJFHQS-UHFFFAOYAD O=C(CNC(C(CC1=CC=CC=C1)N)=O)O 721-90-4 88678 HMDB0028995 6992304 Pos Early pipecolate Amino Acid Lysine Metabolism 131 NAMED OC(C1NCCCC1)=O 4043-87-2 HMDB0000070 Pos Early pro-hydroxy-pro Amino Acid Urea cycle; Arginine and Proline Metabolism 515 NAMED ONPXCLZMBSJLSP-ALKRTJFJBT OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O 18684-24-7 9847785 HMDB0006695 11902893 Pos Early proline Amino Acid Urea cycle; Arginine and Proline Metabolism 495 NAMED ONIBWKKTOPOVIA-BYPYZUCNBZ OC(C1CCCN1)=O 147-85-3 128566 HMDB0000162,HMDB0003411 C00148,C000763 8988,145742,614 Pos Early prolylglycine Peptide Dipeptide 947 NAMED RNKSNIBMTUYWSH-YFKPBYRVBZ O=[C@]([C@H]1NCCC1)NCC(O)=O 2578-57-6 4932143 HMDB0011178 6426709 Pos Early propionylcarnitine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1772 NAMED UFAHZIUFPNSHSL-UHFFFAOYAT [O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O 17298-37-2 96904 HMDB0000824 C03017 107738 Pos Early putrescine Amino Acid Polyamine Metabolism 537 NAMED KIDHWZJUCRJVML-UHFFFAOYAX NCCCCN 110-60-1 13837702 HMDB0001414 C00134 1045 Pos Early pyridoxamine Cofactors and Vitamins Vitamin B6 Metabolism 4448 NAMED NHZMQXZHNVQTQA-UHFFFAOYAS NCC(C(O)=C(C)N=C1)=C1CO 58052-48-5 1023 HMDB0001431 C00534 1052 Pos Early pyridoxamine phosphate Cofactors and Vitamins Vitamin B6 Metabolism 4449 NAMED ZMJGSOSNSPKHNH-UHFFFAOYAM NCC1=C(COP(O)(O)=O)C=NC(C)=C1O 529-96-4 1024 HMDB0001555 C00647 1053 Pos Early S-adenosylmethionine (SAM) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 445 NAMED NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](C[S+](CCC(N)C([O-])=O)C)([H])O3 86867-01-8,24346-00-7,86867-0108 HMDB0001185 C00019 34755 Pos Early serine Amino Acid Glycine, Serine and Threonine Metabolism 10 NAMED MTCFGRXMJLQNBG-REOHCLBHBX OC([C@@H](N)CO)=O 56-45-1 5736 HMDB0000187 C00065 5951 Pos Early serotonin Amino Acid Tryptophan Metabolism 287 NAMED QZAYGJVTTNCVMB-UHFFFAOYAX NCCC1=CNC(C=C2)=C1C=C2O 153-98-0 5013 HMDB0000259 C00780 5202 Pos Early spermidine Amino Acid Polyamine Metabolism 545 NAMED ATHGHQPFGPMSJY-UHFFFAOYAK NCCCCNCCCN 124-20-9 1071 HMDB0001257 C00315 1102 Pos Early spermine Amino Acid Polyamine Metabolism 552 NAMED PFNFFQXMRSDOHW-UHFFFAOYAC NCCCNCCCCNCCCN 71-44-3 1072 HMDB0001256 C00750 1103 Pos Early stachydrine Xenobiotics Food Component/Plant 5064 NAMED CMUNUTVVOOHQPW-LURJTMIEBI C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1 4136-37-2 103115 HMDB0004827 C10172 115244 Pos Early succinylcarnitine (C4-DC) Energy TCA Cycle 1448 NAMED [O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O 256928-74-2 28639166 HMDB0061717 71464481 Pos Early taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 471 NAMED XOAAWQZATWQOTB-UHFFFAOYAA NCCS(=O)(O)=O 107-35-7 1091 HMDB0000251 C00245 1123 Pos Early taurocyamine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 479 NAMED JKLRIMRKZBSSED-UHFFFAOYAU N=C(NCCS(O)(=O)=O)N 543-18-0 61635 HMDB0003584 C01959 68340 Pos Early thiamin (Vitamin B1) Cofactors and Vitamins Thiamine Metabolism 4421 NAMED NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1 59-43-8 HMDB0000235 DG00125,C00378,D08580 1130 Pos Early thioproline Xenobiotics Chemical 6240 NAMED DZLNHFMRPBPULJ-VKHMYHEABX O=C(O)[C@]1(NCSC1)[H] 34592-47-4 84120 HMDB0062164 93176 Pos Early threonine Amino Acid Glycine, Serine and Threonine Metabolism 17 NAMED AYFVYJQAPQTCCC-GBXIJSLDBG N[C@H](C(O)=O)[C@H](O)C 72-19-5 6051 HMDB0000167 C00188 6288 Pos Early tiglylcarnitine (C5:1-DC) Amino Acid Leucine, Isoleucine and Valine Metabolism 400 NAMED WURBQCVBQNMUQT-RMKNXTFCBN [O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O 64191-86-2 17216200 HMDB0002366 22833596 Pos Early trans-4-hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 513 NAMED PMMYEEVYMWASQN-DMTCNVIQBF O[C@@H]1C[C@@H](C(O)=O)NC1 51-35-4 5605 HMDB0000725 C01157 5810 Pos Early tricine Xenobiotics Chemical 6204 NAMED SEQKRHFRPICQDD-UHFFFAOYAK O=C(O)CNC(CO)(CO)CO 5704-04-1 72078 79784 Pos Early triethanolamine Xenobiotics Chemical 6205 NAMED GSEJCLTVZPLZKY-UHFFFAOYAL OCCN(CCO)CCO 102-71-6 13835630 HMDB0032538 C06771 7618 Pos Early trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4323 NAMED WWNNZCOKKKDOPX-UHFFFAOYAV C[N+]1=CC(C([O-])=O)=CC=C1 535-83-1 5369 HMDB0000875 C01004 5570 Pos Early trimethylamine N-oxide Lipid Phospholipid Metabolism 2244 NAMED UYPYRKYUKCHHIB-UHFFFAOYAU C[N+](C)([O-])C 1184-78-7 1113 HMDB0000925 C01104 1145 Pos Early trizma acetate Xenobiotics Chemical 6206 NAMED PIEPQKCYPFFYMG-UHFFFAOYAE NC(CO)(CO)CO 6850-28-8 73346 C07182 16218782 Pos Early tryptophan Amino Acid Tryptophan Metabolism 254 NAMED QIVBCDIJIAJPQS-VIFPVBQEBP O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2 73-22-3 6066 HMDB0000929 C00078 6305 Pos Early tyrosine Amino Acid Tyrosine Metabolism 162 NAMED OUYCCCASQSFEME-QMMMGPOBBZ N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 60-18-4 5833 HMDB0000158 C00082 6057 Pos Early urea Amino Acid Urea cycle; Arginine and Proline Metabolism 485 NAMED XSQUKJJJFZCRTK-UHFFFAOYAF O=C(N)N 57-13-6 1143 HMDB0000294 C00086 1176 Pos Early valine Amino Acid Leucine, Isoleucine and Valine Metabolism 416 NAMED KZSNJWFQEVHDMF-BYPYZUCNBW N[C@H](C(O)=O)C(C)C 72-18-4 6050 HMDB0000883 C00183 6287 Pos Early X-10445 UNNAMED Pos Early X-10457 UNNAMED Pos Early X-11381 UNNAMED Pos Early X-11787 UNNAMED Pos Early X-12100 UNNAMED Pos Early X-12101 UNNAMED Pos Early X-12462 UNNAMED Pos Early X-12798 UNNAMED Pos Early X-14056 UNNAMED Pos Early X-15136 UNNAMED Pos Early X-15161 UNNAMED Pos Early X-15461 UNNAMED Pos Early X-22162 UNNAMED Pos Early X-23171 UNNAMED Pos Early X-23587 UNNAMED Pos Early X-23593 UNNAMED Pos Early X-23639 UNNAMED Pos Early X-23665 UNNAMED Pos Early X-23739 UNNAMED Pos Early X-24224 UNNAMED Pos Early X-24425 UNNAMED Pos Early X-24697 UNNAMED Pos Early X-25109 UNNAMED Pos Early X-25422 UNNAMED Pos Early X-25855 UNNAMED Pos Early X-25936 UNNAMED Pos Early xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4122 NAMED LRFVTYWOQMYALW-UHFFFAOYAT O=C(N1)C(N=CN2)=C2NC1=O 69-89-6 1151 HMDB0000292 C00385 1188 Pos Early METABOLITES_END #END