#METABOLOMICS WORKBENCH Arun_Sreekumar_20170517_125829 DATATRACK_ID:912 STUDY_ID:ST000784 ANALYSIS_ID:AN001240 PROJECT_ID:PR000570 VERSION 1 CREATED_ON July 6, 2017, 1:53 pm #PROJECT PR:PROJECT_TITLE Metabolomics study of Prostate cancer for African American PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Quantitative metabolomics studies on tissues, serum and urine of prostate cancer PR:PROJECT_SUMMARY for African American. PR:INSTITUTE Baylor College of Medicine PR:LAST_NAME Sreekumar PR:FIRST_NAME Arun PR:ADDRESS One Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL Arun.Sreekumar@bcm.edu PR:PHONE 713-798-3305 #STUDY ST:STUDY_TITLE metabolome in a group of AA and EA matched pairs of prostate cancer (PCa) and ST:STUDY_TITLE benign adjacent tissues ST:STUDY_SUMMARY 10 µL of suspended samples was injected and analyzed using a 6495 triple ST:STUDY_SUMMARY quadrupole mass spectrometer (Agilent Technologies, Santa Clara, CA) coupled to ST:STUDY_SUMMARY a HPLC system (Agilent Technologies, Santa Clara, CA) via Multiple reaction ST:STUDY_SUMMARY monitoring (MRM) of a total of 240 endogenous water soluble metabolites for ST:STUDY_SUMMARY steady-state analyses of samples. Those 240 compounds monitored were chosen due ST:STUDY_SUMMARY to their involvement in central pathways important in a number of malignancies. ST:STUDY_SUMMARY Source parameters were as follows: Gas temperature was 250 °C; Gas flow was 14 ST:STUDY_SUMMARY l/min; Nebulizer was 20psi; Sheath gas temperature was 350 °C; Sheath gas flow ST:STUDY_SUMMARY was 12 l/min; Capillary was 3000 V positive and 3000 V negative; Nozzle voltage ST:STUDY_SUMMARY was 1500 V positive and 1500 V negative. Approximately 8–11 data points were ST:STUDY_SUMMARY acquired per detected metabolite. Samples were delivered to the MS via normal ST:STUDY_SUMMARY phase chromatography using either a 4.6 mm i.d ×10 cm Amide XBridge HILIC ST:STUDY_SUMMARY column (Waters) or a Luna 3µ NH2 100A (Phenomenex) at 300 µL/min ST:INSTITUTE Baylor College of Medicine ST:LAST_NAME Sreekumar ST:FIRST_NAME Arun ST:ADDRESS One Baylor Plaza, Houston, TX, 77030, USA ST:EMAIL Arun.Sreekumar@bcm.edu ST:PHONE 713-798-3305 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 3609 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 1 3608 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 2 5050 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 2 5057 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 4 8678 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 4 8680 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 7 10188 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 7 10184 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 9 10506 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 9 10512 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 10 10524 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 10 10526 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 14 18476 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 14 18473 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 15 19051 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 15 19053 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 16 19205 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 16 19204 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 17 19338 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 17 19337 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 18 21274 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 18 21275 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 19 22346 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 19 22343 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 20 22693 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 20 22694 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 21 23979 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 21 23977 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 24 31703 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 24 31708 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 25 32567 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 25 32564 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 26 32595 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 26 32594 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 29 32871 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 29 32870 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 30 36673 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 30 36668 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 33 36916 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 33 36914 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 34 37654 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 34 37653 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 35 37687 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 35 37689 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 37 37976 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 37 37977 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 42 42957 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 42 42955 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 43 43779 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 43 43782 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 46 47605 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 46 47603 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 48 50742 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 48 50739 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 49 52012 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 49 52014 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 50 53131 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 50 53132 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 51 53247 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 51 53248 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 55 53983 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 55 53984 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 56 54182 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 56 54184 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 69 59701 Diagnosis:Benign | Race:AA SUBJECT_SAMPLE_FACTORS 69 59703 Diagnosis:Cancer | Race:AA SUBJECT_SAMPLE_FACTORS 88 17626 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 88 17627 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 89 17637 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 89 17643 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 94 19567 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 94 19564 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 103 23868 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 103 23870 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 104 24070 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 104 24068 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 106 39907 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 106 25794 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 107 25793 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 107 25922 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 108 25923 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 108 25945 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 109 25944 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 109 26084 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 110 26163 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 110 26166 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 113 31630 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 113 36357 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 114 39117 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 114 39116 Diagnosis:Cancer | Race:EA SUBJECT_SAMPLE_FACTORS 115 36361 Diagnosis:Benign | Race:EA SUBJECT_SAMPLE_FACTORS 115 39910 Diagnosis:Cancer | Race:EA #COLLECTION CO:COLLECTION_SUMMARY Frozen pathologically-verified prostate tissues were collected and stored at CO:COLLECTION_SUMMARY -140°C until analysis #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For extraction of metabolome, 10 mg of tissue was homogenized in 1:4 ice cold SP:SAMPLEPREP_SUMMARY water:methanol mixture containing equimolar mixture of 11 standard compounds SP:SAMPLEPREP_SUMMARY [Epibrassinolide, [D3] Testosterone (mass difference from endogenous SP:SAMPLEPREP_SUMMARY Testosterone = 3 Da), [15N] Anthranilic acid (mass difference from endogenous SP:SAMPLEPREP_SUMMARY Anthranilic acid =1 Da), Zeatine, Jasmonic acid, Gibberelic acid, [D4] Estrone SP:SAMPLEPREP_SUMMARY (mass difference from endogenous Estrone =4 Da), [15N]-Tryptophan (mass SP:SAMPLEPREP_SUMMARY difference from endogenous Tryptophan =1 Da), [D4] Thymine (mass difference from SP:SAMPLEPREP_SUMMARY endogenous Thymine =4 Da), [13C] Creatinine (mass difference from endogenous SP:SAMPLEPREP_SUMMARY Creatinine =1 Da) and [15N] Arginine (mass difference from endogenous Arginine SP:SAMPLEPREP_SUMMARY =1 Da)]. This was followed by sequential addition of ice cold chloroform and SP:SAMPLEPREP_SUMMARY water in 3:1 ratio and separation of the organic (methanol and chloroform) and SP:SAMPLEPREP_SUMMARY aqueous solvents (water:methanol:chloroform:water; ratio 1:4:3:1). The aqueous SP:SAMPLEPREP_SUMMARY extract was de-proteinized using a 3 KDa molecular filter (Amicon Ultracel -3K SP:SAMPLEPREP_SUMMARY Membrane, Millipore Corporation, Billerica, MA) and the filtrate containing SP:SAMPLEPREP_SUMMARY metabolites was dried under vacuum (Genevac EZ-2plus, Gardiner, NY). Prior to SP:SAMPLEPREP_SUMMARY mass spectrometry, the dried extract was resuspended in identical volume of SP:SAMPLEPREP_SUMMARY injection solvent composed of water:methanol (50:50) and subjected to liquid SP:SAMPLEPREP_SUMMARY chromatography (LC) mass spectrometry. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Flow rate was 0.3ml/min. Gradients were run starting from 85% buffer B (0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in acetonitrile) to 35% B from 0–3.5 minutes; 35% B to 2% B from CH:CHROMATOGRAPHY_SUMMARY 3.5–11.5 minutes; 2% B was held from 11.5–16.5 minutes; 2% B to 85% B from CH:CHROMATOGRAPHY_SUMMARY 16.5–17.5 minutes; 85% B was held for 7 minutes to re-equilibrate the column. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm, 3.5um) CH:FLOW_RATE 0.3ml/min CH:SOLVENT_A 0.1% formic acid in HPLC grade water CH:SOLVENT_B 0.1% formic acid in HPLC grade acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6490A QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS log transform with internal standard normalization MS_METABOLITE_DATA_START Samples 3609 3608 5050 5057 8678 8680 10188 10184 10506 10512 10524 10526 18476 18473 19051 19053 19205 19204 19338 19337 21274 21275 22346 22343 22693 22694 23979 23977 31703 31708 32567 32564 32595 32594 32871 32870 36673 36668 36916 36914 37654 37653 37687 37689 37976 37977 42957 42955 43779 43782 47605 47603 50742 50739 52012 52014 53131 53132 53247 53248 53983 53984 54182 54184 59701 59703 17626 17627 17637 17643 19567 19564 23868 23870 24070 24068 39907 25794 25793 25922 25923 25945 25944 26084 26163 26166 31630 36357 39117 39116 36361 39910 Factors Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:AA Diagnosis:Cancer | Race:AA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Diagnosis:Benign | Race:EA Diagnosis:Cancer | Race:EA Nicotinamide adenine dinucleotide -2.343240687 -0.814440819 -9.322655905 -8.403312478 -3.046398371 0.207211672 -8.84616641 -6.900064474 -0.492546351 -6.000477217 -4.875748694 -4.004218536 -5.543509891 -7.124749008 -7.767581828 0.2356757 -2.343037095 -2.241445591 -2.469777838 -0.68693477 -5.022611155 -3.818104818 -2.392824286 -0.092081614 -3.423736511 -6.766283057 -4.424561222 -4.870924195 -2.012398155 -4.374501739 0.431898815 -4.722091827 -2.559100207 -0.182625921 -5.054305928 -7.833610453 -2.636729994 -0.964139528 -6.880127539 -4.100407534 -6.47422905 -4.364950982 -6.290502185 -8.377036412 -2.040020031 -1.771222373 -2.502660548 -2.445117011 -7.717374569 -7.186845793 -1.502058709 -3.061677082 -5.68314773 -9.499285379 -7.285828195 -0.88594198 -8.852380686 -0.126377461 -4.385608105 -3.793104011 -2.343876928 -2.467546339 -5.513350056 -1.168806352 -7.745555732 -4.099254463 -8.413208434 -9.179938602 -9.370522954 -8.247593285 -11.48151266 -8.280706815 -2.370805424 -0.857258926 -8.042165077 -3.412078754 -3.128899447 -0.656510214 -0.465786349 -1.742097654 -2.360171506 -8.040735649 -7.974924168 -4.882877946 -4.206108027 -0.940032645 -7.205518518 -0.186757584 -6.754799865 -6.613147223 -0.536309384 -0.754538009 Adenosine 5-monophosphate 4.562079364 4.376298262 1.993061473 2.247217349 5.031611138 5.248301251 1.562343864 3.174200477 5.24638015 4.402189195 3.923776197 3.264646134 3.033899708 2.811197765 3.036908684 3.469680089 3.209839376 3.708843485 3.880765867 4.793833313 4.426838457 4.243706608 3.961000258 4.984353104 5.297301451 4.482053762 2.781330435 3.165254399 4.010208672 2.242461116 3.184278006 3.757403967 4.068860347 4.630676425 3.066192948 3.096385449 4.455758917 4.731639373 3.31584691 3.765793654 2.937271069 3.792781294 3.259684146 2.408576963 3.743090565 4.717085614 3.271645199 4.19038528 3.898343546 3.948750485 3.703374403 3.348751955 3.2015769 4.282898271 2.502526597 3.486352646 2.775451745 4.033348796 3.984854498 2.968464042 3.996829008 3.987531921 2.673892242 4.422219964 2.562864482 2.666270841 2.34592302 2.859686042 2.311214362 2.662156421 1.475600848 2.273149475 3.011000257 3.739098049 2.904295594 3.024221861 3.453975132 3.55618577 3.96308847 3.249570828 2.057365772 3.019060034 2.910135634 3.502619063 1.344317296 2.867929424 2.387919492 4.634805981 4.197086063 3.656479598 4.700397496 3.658958666 S-Adenosyl-L-homocysteine -5.506769713 -4.445664724 -6.141446994 -6.486001047 -4.534306264 -4.18076666 -5.113503218 -3.187189478 -3.284332858 -4.4964945 -4.867709944 -4.501528581 -4.432185064 -3.778257826 -6.422268453 -4.057650245 -3.449353793 -3.46708726 -4.662137734 -3.564640014 -4.660409853 -3.500962173 -4.501065564 -3.49646392 -2.816432576 -3.368568636 -5.035859049 -4.753133005 -4.279763829 -4.405422467 -4.73336732 -4.016812683 -4.63062021 -4.43924752 -4.744950783 -3.938603281 -4.923544771 -3.698709201 -3.816887173 -4.335249077 -5.092263459 -5.056574196 -4.093215035 -5.340926603 -4.262645347 -3.369688612 -4.42290653 -2.581670247 -3.718669497 -4.353884996 -3.666162462 -4.517795696 -3.467127213 -3.519795985 -6.254619578 -4.554194399 -4.72211309 -4.820924566 -3.294272182 -4.459976975 -5.616039744 -4.788350984 -3.223963181 -2.711296546 -5.636543307 -4.885876643 -7.028073393 -4.419493444 -5.577650981 -5.331530035 -5.298271446 -4.816642286 -3.483778243 -3.412756657 -4.103103261 -3.93769192 -4.887723122 -4.214608504 -4.095380911 -4.220367796 -4.22471912 -4.44840059 -5.1087843 -4.135426215 -4.135532671 -3.029988129 -5.420751148 -3.630850274 -3.426923978 -3.236412444 -3.436751698 -3.652027467 Glutamic acid 3.097508368 3.868322439 4.097464737 4.280976337 3.506620254 4.318925692 1.778325071 3.117165231 3.702639465 3.857692938 3.061175528 3.563824075 2.757990363 3.162895072 1.939284466 3.361936318 2.53054687 2.868103512 2.888033673 3.634722963 2.951206782 3.928398948 2.516101049 3.682233091 4.18689865 3.765895314 2.583834595 2.241233035 3.371413428 2.715288721 3.116640323 3.144555447 2.594185971 3.392402023 2.937582088 3.425239151 3.001110102 3.621056996 3.152877342 3.226763596 2.592169552 2.444339297 3.56444903 3.249919724 3.12081572 3.73264121 2.412740476 3.862702124 4.119158926 3.96839001 3.14885633 2.681752518 3.291565387 3.588784106 2.082605606 3.173836106 2.881686999 2.994217593 3.903564329 2.588329993 2.481014651 2.566629837 3.297035239 3.833950712 2.068197805 2.353906742 3.799042429 3.836278407 2.92561463 3.383222792 2.787751496 3.567230474 3.33277024 3.633498094 3.271891019 2.720671322 2.721979596 3.172447029 3.433534636 2.71238817 2.243671829 2.626081571 2.463387191 2.920170416 3.035199575 3.637803239 2.405350007 3.767329131 4.735725792 4.781325458 3.315571984 3.510151852 Glycine -5.313109612 -4.29665757 -2.129069382 -1.760118042 -4.550393992 -4.34751693 -6.077888408 -3.564329401 -5.443679509 -4.794282109 -5.076443642 -6.835224831 -4.349546975 -3.932394598 -5.553199616 -4.136631956 -4.880978999 -4.527418279 -6.238621631 -5.501418499 -5.022251687 -4.385275032 -4.996052745 -3.330374142 -4.456651012 -5.191098661 -6.020018071 -4.798565692 -5.111998766 -5.517405012 -5.791536305 -4.769383382 -5.035846493 -4.161060834 -4.278882438 -3.479880841 -4.393506725 -3.41041138 -3.402472437 -3.760817365 -4.584593326 -4.471663363 -3.005060689 -3.998203784 -3.91613703 -2.620618078 -4.534058589 -2.699862158 -2.06464789 -2.538966277 -4.545499671 -4.740362639 -4.441324384 -4.063644661 -5.046601487 -3.956718001 -3.922262417 -3.209934854 -3.190107321 -4.468985105 -4.565057106 -4.23020991 -4.996177403 -3.342130571 -4.449768665 -4.420437322 -3.782616353 -3.679016593 -4.778410548 -2.918617335 -2.899675217 -2.363643384 -3.671072641 -3.503162867 -4.414555896 -4.706121091 -4.549728041 -4.551595344 -2.95684319 -3.989106664 -4.634705215 -4.020819075 -4.09708331 -4.140592622 -4.662221826 -3.893363512 -4.658212872 -3.105805457 -2.736635865 -3.739291105 -5.670712375 -4.801435998 Lysine 1.51438815 1.630589823 3.612726321 3.47864004 1.76319903 2.311079532 0.186829485 1.497144835 2.534591452 1.764488263 1.164016558 1.044327131 0.881041518 1.526197792 0.061858014 1.185076375 0.790281802 1.147786935 0.908873782 1.518641218 1.121068187 1.723679175 0.988053233 1.783080088 2.423179019 2.357916003 0.885371987 0.820451375 1.248817333 1.476111497 0.949381723 1.615157095 1.306393675 2.192859757 1.012729109 2.100241008 0.794667915 1.741309091 1.636055368 1.479342067 1.402643405 0.696042961 2.232183516 2.679622743 1.31476492 1.742885756 2.339607656 2.539705958 1.735026144 3.506872562 2.12772861 1.575669458 1.883651991 1.955357825 -0.223739686 1.51281771 1.161801606 2.094387001 2.460552345 1.227332463 1.255021782 0.808672568 1.753118125 2.418012228 0.159083241 0.843228982 3.240907291 3.727982706 2.45032393 3.049005311 2.443019266 1.899431378 1.57597507 1.951325185 1.455182118 1.503188568 1.276942384 1.896423105 1.903264133 0.856161493 1.133574198 1.355809322 1.048946924 1.821036869 2.178412366 2.50355048 0.527793179 2.218360222 3.055752399 3.304137899 1.252966945 1.275081975 Glutathione, Reduced -1.397911705 -1.185311128 -9.809618331 -10.00430816 -0.397419807 -1.642962657 -13.41517134 -4.133339542 -0.770953949 0.698541191 -0.722211129 -1.878634746 -0.499640664 0.794621334 -1.882683829 0.051428255 -0.359581262 0.228856752 -0.640643097 0.41630305 -0.113973834 -0.375580704 -0.863351913 0.483349668 2.267116966 0.598039861 -3.28339956 -2.677215654 -0.07848531 -7.505636128 -0.136672632 0.318953177 -2.737516917 -2.930910466 0.463564427 -0.115575056 -0.519569547 -1.234864814 -4.655043328 0.713558933 -0.634338642 -0.386120345 0.687482917 -8.78237731 -0.272451152 -4.098512387 -1.234445665 0.47463369 -0.824283269 -8.903824979 -0.488026011 -0.113878446 -0.188859326 0.674020147 -2.378557072 0.955413639 0.8028078 1.2778317 -4.885367737 -1.330745516 -0.40373976 -0.049112512 1.247592981 0.932756218 -1.608950257 -0.072980429 -8.959460454 -7.661334259 -9.908695196 -11.16678658 -9.215989354 -9.973160064 -1.289760269 -5.387665176 -0.263353671 -2.473121925 -0.671138638 -0.946249507 -0.317166034 -0.723976579 -1.482975592 -0.201826453 -1.489202668 -0.039353052 -0.310228163 0.586500542 -0.22470479 -0.573605523 -10.11474129 -8.976943563 -1.612851353 -3.139555511 Cytidine 5 -Monophosphate -1.651626763 -1.288137589 -3.864969412 -2.924448337 -1.166384605 -0.498481347 -3.090418327 -1.606507054 0.369362983 -0.442801595 -2.341669968 -1.217747469 -0.689337845 -0.977453465 -1.618264823 0.437459957 -0.14016897 -0.364375085 -0.591918966 0.068383408 -0.252516616 -0.134380717 -0.805696335 -0.042398834 0.61468913 -0.304731457 -1.60285818 -1.18432154 -0.44382263 -3.142632975 0.514655963 -0.194293717 -1.282119753 -0.598509381 -0.344770689 0.243489156 -0.834164732 -0.223547963 -0.18464488 0.276878476 -1.014515402 -0.350800516 -1.081972196 -1.418949767 -0.044877093 0.468328475 -2.122519913 0.598224627 -1.137670572 -1.428083564 -0.208394667 -1.153427036 -0.57011686 -1.995730705 -1.312919864 0.001113646 -0.497467918 -0.359847947 0.843113028 -0.720932529 -0.440912009 0.022091236 -0.581617059 0.401475742 -0.75743133 -1.15361664 -2.260151425 -0.797335732 -3.427990325 -2.92413734 -2.539729883 -2.737215687 -0.428605449 -0.345281082 -0.486252749 -0.046241191 -0.382449926 0.348722605 -0.436104954 -0.410432891 -0.99659981 -0.800090418 -0.852967542 -0.290420796 -1.086046677 -0.04802074 -1.226145836 0.272596912 -2.076561435 -1.880727081 -0.15584613 -1.466807521 Arginine 0.446356037 1.354847418 2.267145814 1.828304004 0.144974545 -0.069563944 0.021358868 2.004765218 2.679034839 0.979410781 0.105848156 -0.449713367 1.129366679 1.495194588 -0.886498188 1.043848982 1.651206054 0.972146027 0.607148857 1.070320077 -0.549211313 1.915408762 0.954562932 2.623127646 1.31967735 2.349169141 0.288271588 0.374874085 1.285003764 1.784510948 0.307253186 1.389567041 1.71808166 1.666712123 1.223799234 1.558913251 0.625645005 2.288875808 1.594184262 1.438725327 1.054382031 0.615846805 1.286777225 2.502925753 1.632057078 2.084436418 1.438145903 2.59836777 3.073237922 3.000656857 2.246190914 0.99382562 1.732258987 2.425219411 -0.451874742 0.969079981 0.820186975 1.392210878 2.628940529 1.579354146 0.434292999 0.29093668 2.207440393 1.842687702 0.46845714 0.587528279 2.590599039 2.600737963 2.23766552 2.373522176 0.649382571 2.705883419 2.197318862 2.071517096 1.483645929 1.55895298 0.867087805 1.456541538 2.270540283 1.740154431 0.93140551 1.008243175 0.807145591 2.240372358 2.109675211 1.844788449 0.294178088 2.539728966 3.825805794 3.154042111 0.754806473 0.127273858 Glutamine 1.904068098 2.341491016 4.030436162 4.131060658 2.231517507 2.733728905 1.052876226 2.223974792 3.165687329 2.565819124 1.724940213 1.819611911 1.455139906 1.968264763 0.466800808 1.768304972 1.225151122 1.753504631 1.482524234 1.978870597 1.541664731 2.328714762 1.597178438 2.22709577 3.093291301 2.765008799 1.27485513 1.209672591 1.815480318 2.132314409 1.45014798 1.959381338 1.619389948 2.555123912 1.585886469 2.560560164 1.510224474 2.061085539 2.204194655 2.188064398 1.854622015 1.137737086 2.84002222 3.067412568 1.722524314 2.222306406 2.695162972 3.005247648 2.115161661 3.990942961 2.572367694 2.13565664 2.208845777 2.605873547 0.426668264 1.874280666 1.668032021 2.56522728 2.917456462 1.663441818 1.843908361 1.445088928 2.259252353 2.895960898 0.580323542 1.307730277 3.758589464 4.02058056 3.056102733 3.471194686 2.864439019 3.401916101 2.163581391 2.586847919 2.072301959 1.968139794 1.617034147 2.370677366 2.425172788 1.42776258 1.494687614 1.79595112 1.480384661 2.457732242 2.53995095 2.942661076 0.87561416 2.5228644 3.617362514 3.8603156 1.782912853 1.906445225 Serine -1.70453182 -1.027313156 1.753320495 2.266954806 -1.817539639 -0.852368476 -2.011643701 -0.679222621 -1.473927296 -1.84470169 -1.896878129 -2.32353453 -1.959214405 -1.684521356 -3.111871584 -1.337836167 -2.967222093 -1.917690524 -2.471277117 -2.036869822 -1.650502774 -1.550690381 -2.379258277 -0.960498785 -1.200149888 -2.507997422 -2.424402616 -2.216423881 -2.616877799 -6.641085672 -2.302341407 -1.839967271 -7.14989204 -0.098083067 -1.621194856 -0.298598958 -2.295637724 -1.51758032 -0.423049203 -1.192236042 -1.224230197 -1.661851523 0.737190118 0.342675229 -1.147059692 -0.702475131 -1.532039242 0.035704548 1.156319152 1.586872319 -0.87740442 -0.88312334 -1.449478781 -0.24823785 -2.353303721 -0.761571314 -0.896247122 0.135263351 -0.265112322 -1.378016249 -1.918986148 -2.418431552 -0.629607942 -0.01168392 -2.106485381 -1.865022072 1.16793361 1.092793347 0.270131411 1.253996249 1.11017875 1.57891427 -2.160526953 -1.938219669 -0.831616111 -1.676548287 -1.79253848 -2.004374079 -0.649823359 -2.074206152 -2.270410901 -1.024570937 -1.12280265 -1.171459088 -0.695161218 0.223992963 -1.827096248 -0.300096782 0.097192772 0.446729174 -2.615206262 -2.218632822 Tryptophan -1.931692886 -1.652652289 0.834222494 1.09033376 -1.214950617 -0.699478058 -2.013445313 -0.612911958 -0.091560689 -1.328520606 -2.179271935 -1.351859028 -1.394400619 -1.883288329 -3.287082593 -1.161038706 -2.389858723 -1.621724123 -1.719759518 -1.188624753 -0.794661455 -2.064187797 -1.812577752 -1.03493456 -0.82713995 -1.619980734 -2.174540298 -1.799479766 -1.657020258 -2.168305165 -1.284228072 -2.062242786 -2.091260424 -0.206999768 -1.986107973 -1.227178003 -2.745901426 -2.283321522 -1.688630233 -2.52865753 -2.335754426 -2.495816582 -0.836216115 -0.521905422 -1.832180132 -3.157183296 -1.947362038 -2.13155689 -1.095081354 0.8089191 -1.603168798 -1.786568026 -1.282675164 -2.395910119 -3.204125252 -2.007571454 -2.542034515 -1.937452121 -3.173770311 -2.082227362 -2.53997542 -2.439226112 -2.018136022 -0.981047642 -2.193709269 -2.76331876 0.698019063 0.912327564 0.009016907 0.216083358 -0.719307246 -0.393634062 -1.886994877 -3.155860739 -1.451828591 -1.114185991 -2.335177067 -2.168292878 -0.885391546 -1.979444142 -2.281726716 -2.028446126 -2.087471152 -1.819153159 -1.995333829 -0.982006079 -2.415216456 -1.316448841 0.707869182 0.922322188 -1.554049797 -1.906880904 Phenylalanine 1.085431569 1.260144118 3.750154518 4.180405051 2.024650385 1.97452651 1.166117763 2.359981335 2.248211222 1.226706051 0.772850317 1.100249755 0.325429881 0.580292281 -0.505635569 1.29671155 -0.160556707 0.773132174 0.949290743 1.682690452 1.519384388 -0.088915331 -0.085069664 1.103429124 2.026814158 1.178208099 0.112183125 0.970869032 0.614935765 0.155410779 0.852308058 0.751562175 -0.092807518 2.629137797 0.37918672 0.746573746 -0.66695509 -0.024693192 0.391357226 -0.190397842 -0.006891828 -0.617832522 1.163883198 2.674010203 0.02969988 -0.310470683 -0.131529094 0.393457936 2.266819915 3.728199606 0.633899818 0.140980478 0.301000869 1.249415114 -1.107902458 -0.36975787 -0.624453824 0.092416702 0.302308786 0.050315842 -0.874065873 -0.722556068 0.642640237 1.006862409 0.091110642 -0.675477341 3.250046506 3.351528538 3.013669321 3.217987236 1.829860134 2.405734648 0.559343807 -0.306102404 1.008382521 1.251101671 -0.111485944 -0.118747504 0.943943544 0.325650987 -0.391842358 -0.050552474 0.058879722 0.594087208 0.671520743 1.349541178 -0.756312371 0.832020992 3.930670276 3.726401169 1.08221895 1.356400507 Tyrosine -7.701315869 -6.209831501 -2.303718723 -2.464605456 -6.453298331 -6.080554504 -6.136666123 -5.070064392 -5.658654615 -5.897883436 -7.827915036 -6.986462007 -7.476935189 -6.363203926 -8.497101237 -6.764558528 -7.439177768 -7.087745649 -7.217394354 -6.820653404 -6.716298191 -6.188761052 -8.217014456 -6.334321904 -6.286963136 -6.172344121 -7.416855215 -7.079540523 -6.906338099 -6.678652197 -6.494900571 -6.932876771 -7.547747914 -4.791555396 -7.201466991 -7.139378086 -8.082785799 -6.299450393 -7.560521704 -7.544796778 -7.687185288 -8.130636546 -5.958634529 -3.699044446 -7.042043792 -6.916792884 -7.325686559 -6.348370853 -2.752338936 -2.5604965 -6.692184147 -7.628360654 -6.231495277 -4.296804716 -9.215034928 -7.691190445 -7.110570478 -6.355542023 -6.117141288 -7.492727865 -8.400857999 -8.924789013 -5.697745814 -6.419009104 -7.393690423 -8.150697721 -2.896695522 -2.895601115 -4.035906947 -3.430442714 -4.22424718 -3.532431692 -7.120185538 -6.837359368 -5.649115066 -6.709578413 -7.739567956 -7.645754756 -6.328742347 -6.938202711 -7.702187836 -7.804944896 -7.21805671 -7.074284631 -5.941187373 -5.454295334 -8.007991976 -6.598190369 -3.026512654 -2.530759687 -6.588764575 -7.333074693 Malonyl-CoA -9.970391135 -9.077318552 -9.588323768 -9.21590005 -9.026323074 -8.691055547 -10.76698203 -9.174527211 -8.628884096 -9.107914686 -9.188741677 -9.139149234 -9.375819826 -10.20466199 -11.43495818 -9.685733073 -9.995009829 -9.643774992 -10.03467295 -9.9825001 -9.382307999 -9.598199123 -10.76261084 -9.623077648 -7.796288438 -8.983850017 -10.24244517 -9.570013273 -9.438312295 -14.19639558 -10.12427303 -8.823063565 -10.19601377 -8.998525203 -9.618749323 -11.01179646 -10.32279966 -9.669214538 -10.53556264 -9.959936344 -11.32654895 -10.71162639 -10.27318907 -10.54196185 -11.26427912 -9.833996787 -10.90013365 -9.192726296 -9.978172153 -8.976442481 -11.01329658 -12.15221916 -10.52222174 -13.08768771 -12.54266972 -10.62199208 -11.99980845 -10.35390515 -9.818963334 -10.96303495 -12.21767572 -10.99508701 -10.70054982 -10.16691248 -11.25971479 -11.52257335 -9.566682915 -9.120417419 -10.14500236 -9.582623136 -11.35055697 -9.901849976 -9.924642356 -10.27819875 -10.08125097 -9.773479292 -10.64839041 -9.800760337 -10.30939066 -10.48655008 -10.63160883 -10.72367297 -11.37712686 -9.910889907 -10.83672214 -10.22241146 -11.67694542 -10.67257075 -8.29965339 -8.890421217 -9.398367216 -10.23091323 Urea -0.465084508 -0.75477341 0.005833741 0.224738453 -1.006635561 -0.450686584 -1.38725926 -0.889731902 -1.671678372 -2.109832558 -0.921278522 -0.849589039 -1.374414674 -1.588893686 -1.871745612 -0.732042853 -2.136817198 -2.441524155 -0.501043088 -0.106287571 -0.764237475 -1.594736032 -1.650778202 -1.422252209 -0.589923431 -1.462597049 -2.153024231 -1.53185435 -1.325049471 -1.856751695 -1.533190302 -0.904441979 -2.218606063 -1.223117776 -2.821722291 -3.005504106 -1.545093575 -1.267450299 -2.055632491 -0.847423371 -2.815606777 -2.850938655 -2.346430865 -2.25459031 -1.360350048 -1.048681658 -2.226591544 -2.352559048 -3.164148102 -1.243505604 -0.94821533 -1.511329707 -2.781692436 -3.342586789 -1.933070768 -2.02823897 -3.395352731 -3.329260057 -0.21560305 -1.696297663 -3.398178508 -2.758386791 -2.408793922 -2.316065819 -2.549981483 -3.466636214 -1.45999926 -1.123239009 -1.337292826 -0.988760112 -3.146180266 -2.646613614 -1.86943408 -1.344353462 -2.114828441 -2.15253122 -2.590809996 -2.961844017 -2.515967713 -2.512847204 -3.240656059 -2.823175038 -2.639034604 -2.457009371 -3.139749696 -2.94385646 -3.103901351 -2.860778189 -0.926784203 -0.875643936 -1.112288414 -0.602968529 Succinyl-CoA -12.14269721 -10.58826924 -9.52220835 -7.966719418 -11.5503037 -8.844698626 -11.96986839 -11.7221877 -9.563539524 -11.65527012 -12.15375276 -10.61177053 -12.57838959 -12.56084812 -11.42362064 -12.94691582 -12.39624004 -11.50691497 -11.08290451 -10.72364345 -11.0000017 -12.34039474 -11.81756234 -11.74357705 -9.690766156 -10.513066 -10.65526485 -11.81567803 -12.10284973 -10.3242704 -11.76159843 -11.86813133 -11.60554129 -9.459285842 -12.24271934 -12.3738712 -11.74067342 -11.95580723 -12.42291305 -11.78107508 -13.26012158 -12.19846722 -11.49947339 -12.05302037 -11.64373358 -9.746497849 -10.36723111 -12.15166873 -12.11219179 -9.535240762 -11.77663758 -13.3375742 -10.96866794 -10.26485136 -14.80746458 -12.31441301 -15.01718502 -12.31679463 -10.87347858 -11.61066198 -12.2027889 -11.34131141 -12.44489056 -10.98883163 -15.69338782 -13.84501385 -10.78347806 -9.909411138 -11.03197164 -9.408884412 -11.82795445 -10.92559746 -11.63457085 -11.16802826 -12.85768982 -14.04267128 -11.6399963 -10.95508848 -12.25032472 -13.22531 -12.44436233 -12.43050869 -14.39084137 -12.1474564 -11.87940731 -12.98781107 -13.48202749 -11.43598473 -9.367134885 -10.04762735 -10.29459105 -11.5594592 Cysteine -9.85140442 -7.85621061 -6.154640494 -5.71198032 -7.513341494 -6.83447917 -7.072929513 -5.836137566 -6.511004998 -6.681552751 -8.948537979 -7.301624668 -7.19251217 -7.515250755 -9.129725374 -6.019027323 -7.830133862 -6.36283844 -8.331565856 -7.746821602 -7.572521841 -7.783940471 -8.770430864 -8.330946049 -6.986383315 -6.918779984 -6.979035114 -7.152336237 -6.507892288 -8.48473507 -6.147027944 -6.307959621 -8.884149635 -6.150242802 -8.023469996 -11.09752634 -8.76333582 -7.082378127 -8.915360144 -9.121515808 -9.034799189 -10.51707645 -7.514039201 -5.54289795 -10.36579096 -7.300517169 -9.535919447 -7.047309522 -7.984723838 -5.045754145 -9.25534573 -9.402013062 -9.413775592 -10.32724496 -9.677577739 -8.468107419 -8.431379354 -10.12401386 -7.492656798 -8.873160917 -10.07809315 -10.47501056 -8.476069328 -10.26703248 -7.597286305 -8.240116693 -5.340614835 -5.618561354 -5.184515556 -5.083959721 -6.942516195 -6.577190144 -7.212588557 -6.950242115 -7.052293438 -6.94546306 -10.26487471 -9.263693071 -7.61586903 -8.799094373 -8.544529745 -8.790094071 -8.786833109 -9.392775218 -9.174767608 -7.468750818 -11.02730051 -8.861293493 -4.479560294 -4.630327749 -8.999826067 -7.845898212 Uridine 5'-monophosphate -5.288826658 -6.123143985 -8.464624507 -7.927579047 -5.950688749 -5.108849288 -7.952543102 -6.68483745 -4.788920462 -4.921545791 -6.283217189 -6.081457735 -6.096058212 -5.601419174 -6.449061993 -4.323948874 -5.165536871 -5.321202529 -5.588621057 -5.012960981 -5.772810155 -4.853423868 -6.025130224 -5.414820356 -4.145846187 -4.462050901 -6.151835989 -5.795859697 -5.249052113 -7.888090765 -4.725720272 -5.169516384 -6.446742898 -4.728685171 -5.384509966 -4.839657485 -5.617320796 -5.260696098 -5.077634113 -4.709466847 -5.703291332 -5.734163465 -6.020431011 -6.497026297 -4.464489826 -4.770391817 -6.956120229 -3.913623604 -5.686563576 -6.071213403 -5.213961451 -5.87301015 -5.26163252 -7.088744758 -6.109364179 -4.776986458 -5.960768489 -5.271422202 -3.982416023 -5.009631499 -5.543594424 -5.479017801 -4.89117089 -4.589243496 -5.339130028 -5.77271344 -7.264477465 -5.934159846 -8.438026436 -7.367729117 -7.281639033 -7.855234339 -5.27027523 -5.263631721 -5.707027526 -4.76559822 -5.319231138 -4.804510125 -5.508587324 -5.638929005 -5.647453287 -5.830166363 -6.21131246 -4.794933168 -6.089827094 -5.368093406 -6.096456214 -4.647882124 -6.71129485 -7.006905609 -5.59123385 -6.371377257 Uracil -2.282982364 -3.340746208 -0.509027388 -0.650469536 0.522219809 -0.969159579 -2.105273037 -1.492791243 -2.473342183 -1.391841922 -0.227347622 -0.661323241 -1.224402332 -1.527881769 -1.4793035 -0.372820544 -2.533949004 -1.336020514 -1.578951077 -0.553438582 0.103532 -1.023760608 -2.105975051 -1.825624231 -1.195354496 -1.756810977 -1.537617091 -1.21819265 -0.900087652 -1.120442122 -0.576157118 -1.408663484 -2.8383692 -2.063423329 -1.23726993 -2.098479086 -1.459903384 -1.703864195 -2.267838452 -0.718018736 -1.801977647 -1.158249272 -0.961882228 -1.093435216 -1.654953155 -1.949016734 -1.80816355 -0.933008663 0.854501555 -0.5419604 -1.52427851 -0.894092626 -2.02209321 0.973028669 -1.10885372 -1.690938892 -0.615070258 -2.583945147 -0.668199047 -1.74135549 -2.180142163 -1.155982679 -0.650725484 -1.570360728 -0.901590369 -1.28336303 -1.353819165 -0.776158574 -0.313752327 -1.122306983 -1.682778779 -2.034748059 -2.483484337 -1.894049301 -0.112558189 -1.860129545 -1.98117034 -2.435998313 -2.196527175 -2.069311162 -2.772407147 -0.995664565 -0.870703615 -2.072991506 -2.025484934 -1.242589048 -1.216138039 -2.347277699 -0.604967483 -0.916016077 -3.064153993 -2.697300861 Choline -0.659173024 -0.173956058 0.268735233 1.296905846 -0.996741048 0.024399085 -1.743778882 -0.187361622 -1.080416738 -1.146903188 -1.025930405 -1.134230562 -1.389866556 -1.358721233 -2.228574741 -0.624601385 -1.340453872 -0.083023424 -1.221963607 -0.878502358 -0.892419766 -0.165743669 -1.660359048 -0.886190391 -0.883814333 -1.501951317 -1.346187881 -1.483744244 -1.385246178 -1.997224869 -0.565696789 -0.957535485 -3.101557325 -0.355700314 -0.495913795 -0.863027601 -1.644707664 -0.220765599 -1.419838267 -0.53127897 -1.636182427 -0.791862437 -0.122588711 -0.776863771 -0.846608046 -0.980959254 -2.430226211 0.160092554 -2.304445988 0.379001021 -0.334965505 -0.925100148 -1.256727953 -2.087089793 -1.947602747 -0.719074808 -1.370164333 -0.648265759 -0.568448198 -0.994035534 -2.854499079 -1.404491256 -0.890147943 -1.139857599 -1.275296332 -1.387747344 0.627916792 0.075645493 -0.463686542 0.039616319 -0.494770231 0.356071477 -0.692224349 -1.033311552 -1.080075807 -0.805338211 -1.930875453 -2.781232278 -0.503176914 -1.199104048 -1.997209159 -1.933125171 -1.470380931 -1.106468053 -1.92089349 -0.367249757 -1.474015656 -0.924872667 0.483445063 -0.086238797 -0.978511181 -0.783184274 Putrescine -7.592038128 -10.14281807 -9.228587581 -5.744085207 -3.191213935 -7.216310307 -8.607321861 -6.470465734 -11.56156296 -7.096224456 -3.33435169 -4.183998492 -5.154480339 -5.788693576 -3.655529132 -3.749121489 -11.31518531 -5.574083903 -7.961641627 -7.759891916 -6.111434908 -6.028677106 -4.629552992 -6.270915993 -3.921778714 -3.653847248 -4.806457642 -3.412967447 -5.636818313 -8.909881239 -3.969235992 -5.085416718 -11.83702625 -6.062533791 -6.393673271 -12.03981084 -5.03806019 -7.291879511 -6.307690899 -4.494600488 -6.515277399 -3.652576498 -5.507166379 -3.798014332 -3.527877186 -6.851320988 -9.42560066 -6.277728555 -2.301659161 -3.834046251 -7.450085378 -5.625213614 -8.112767234 -6.24111996 -4.430814409 -3.458184423 -5.925034658 -9.384154386 -4.740024966 -4.555510426 -11.59192453 -4.84659649 -7.25607924 -9.807150469 -4.179867393 -4.933592595 -6.77373479 -4.222497356 -5.352202038 -5.42482694 -5.689530731 -8.811730105 -9.787114267 -10.53406918 -3.29294783 -5.920631407 -7.006119033 -10.7580333 -7.64931847 -6.595121509 -12.17189364 -3.477580882 -2.897903593 -6.528886651 -10.49154322 -7.530103444 -3.292754274 -10.65388086 -5.842326657 -6.487241858 -8.942866679 -11.47015501 Myo-Inositol -7.701052652 -6.710180897 -6.043827538 -6.1529948 -5.764782481 -7.368183666 -8.008797938 -8.181371528 -7.237739905 -7.510144823 -6.860852024 -6.869657239 -7.582747579 -7.605894813 -7.96877343 -7.071177927 -7.7799178 -8.111142621 -7.931036002 -7.358510861 -6.214182047 -6.921402568 -8.159596472 -7.616604194 -7.069232488 -6.474152981 -7.762926053 -8.377639492 -8.633725032 -7.540548815 -7.506245811 -7.879292168 -8.777214577 -8.206860199 -8.131648998 -8.338917858 -7.277859553 -7.945289362 -8.279833033 -7.484999506 -8.298284581 -7.219698908 -7.764817957 -7.064465764 -7.954846338 -8.779651282 -8.828635201 -8.022607342 -6.392307039 -6.975757663 -8.042682963 -8.233177412 -8.54108743 -6.732611963 -6.612383115 -7.900049155 -7.578944795 -8.890807599 -7.459466089 -8.502205444 -8.72932823 -7.73317178 -7.587443317 -9.086011879 -4.770514083 -7.908114457 -7.703675787 -7.097468517 -6.990590171 -7.846616993 -8.207723891 -8.699121858 -8.143346514 -8.165877171 -5.101139387 -8.173409173 -8.278382342 -8.959187971 -9.550627157 -9.221486547 -9.382800924 -7.953663807 -7.139606687 -8.592132936 -8.802822293 -8.234285564 -7.590519925 -8.71851448 -6.06658511 -5.989246159 -8.029356612 -8.784310414 Guanosine monophosphate -1.149951125 -1.577416805 -6.47560332 -3.616504974 -0.818668587 -0.704300297 -5.486819966 -1.963383608 0.788476662 -1.413599079 -2.525606132 -2.784699771 -3.967952337 -3.742000025 -4.191834288 -2.244310217 -2.972298515 -2.759171252 -1.729489739 -1.070578062 -1.621688519 -2.371253764 -1.679657653 0.136819379 -0.032070446 -1.904192824 -4.09628972 -2.898326312 -2.4789144 -5.826003142 -2.570935627 -1.369475577 -2.395014852 -0.512480386 -3.053068002 -2.908641078 -1.358745741 -0.570681911 -2.824666893 -2.15472356 -4.153838503 -2.616484363 -2.365698787 -3.548178645 -2.165231481 -0.992402676 -3.235252151 -0.672410679 -1.190256065 -0.702974471 -2.180794523 -2.848377248 -3.436356451 -2.897435403 -4.586452952 -2.47082445 -3.371448481 -1.367121593 -2.702924386 -3.035685265 -1.35805092 -1.415751019 -3.958425859 -0.523191869 -2.819802827 -2.807931445 -2.14714297 -2.520086947 -4.483014001 -3.354635933 -4.36510668 -3.374951954 -2.831217248 -1.752318582 -2.727010115 -2.341035692 -2.477986966 -1.357297891 -0.834701988 -1.820256556 -3.46620297 -2.675078761 -2.954157489 -1.835417987 -7.264371319 -1.971234525 -4.079150494 -0.780561629 -2.083311078 -2.716496479 -0.241222106 -0.999133689 Adenine -2.692264547 -2.409513227 -1.925578427 -1.663415267 -1.845047367 -2.003632989 -4.303192732 -2.356117406 -3.42880775 -3.485953959 -2.380975346 -2.893862348 -4.313879301 -2.638432106 -4.891491586 -4.711008759 -3.310828976 -2.399680392 -2.703131034 -2.580441386 -1.978805448 -2.696166961 -2.937398196 -3.255901344 -2.56737879 -2.265913295 -3.123540028 -4.337744044 -2.204493129 -3.161335536 -2.942848827 -4.078915478 -3.367413775 -2.310580916 -4.488372734 -4.906215283 -2.996114916 -4.25963695 -2.855042211 -4.105355107 -2.886752782 -2.754586459 -3.507475448 -2.463224513 -2.588469578 -2.403206321 -2.522895385 -2.167794012 -1.672603647 -1.868537258 -3.845673358 -2.741279223 -2.952933237 -2.481788663 -3.055289208 -3.007012094 -2.907552553 -3.78013299 -1.666764809 -3.035309636 -3.308615522 -2.496503902 -2.408310868 -3.54955978 -3.095631992 -3.098496549 -4.834652909 -4.562616966 -2.707399678 -2.281178032 -3.464266094 -2.598989645 -3.175410483 -4.431691485 -2.172233677 -2.743223411 -3.346787983 -3.187093931 -4.237816237 -2.959254035 -3.462611754 -2.955075206 -2.624339971 -3.176252427 -2.896696391 -2.43561619 -3.146952472 -2.708838855 -1.589581619 -1.49417852 -2.55812301 -3.489110317 Proline -1.507693735 -1.062104752 3.091042147 2.698502678 -0.687489461 0.96814183 -1.775724985 0.081014413 0.282285444 -0.074985278 -1.560231175 -0.753611858 -1.532611595 0.503653956 -2.866007695 0.199426956 -1.51279971 -0.118485002 -0.6375606 0.253529122 -0.636354944 0.483423645 -1.419560916 0.446798021 -0.21683025 -0.237450622 -1.754988507 -1.153629257 -0.973149571 -0.376231612 -0.465780608 -0.339949999 -0.937210412 0.851940582 0.020004222 0.532895577 -1.165698676 0.621950175 -0.299839349 0.304751602 -0.492144719 -1.979254975 1.240573798 1.822901597 -0.723802974 -0.112711479 -1.133685003 0.779488008 2.227169104 2.607676844 0.076570099 -1.12402788 0.05204135 1.003757147 -1.869442798 -0.499853066 -0.343047092 0.791885794 -0.036760235 -0.842943748 -1.331984461 -1.213225043 0.214605216 0.783155299 -1.367087533 -1.298480434 2.572291021 2.71329648 1.652694956 2.156826273 1.543115793 2.350470962 -0.782395175 -0.363746202 0.049768867 -0.406124187 -1.873028277 -1.737056979 -0.115087683 -0.608599384 -1.110882238 -0.688381693 -0.719617345 -0.073759643 -1.515873384 1.698350331 -1.877110562 1.151190274 1.872036418 2.69118371 -0.230954879 0.277522445 Asparagine -3.657591975 -3.278224305 -0.21695632 -0.463351099 -4.614444298 -2.396457349 -3.614341309 -2.314208105 -1.59955231 -3.870609212 -4.232358433 -4.038311391 -4.037144614 -3.297407038 -5.467596429 -3.534338073 -3.833347498 -4.073589516 -3.352832948 -2.936929486 -4.45093788 -2.876031821 -4.677874795 -3.453255049 -2.462692456 -4.261219184 -5.055641424 -4.623477011 -3.649487079 -3.509862138 -4.379793725 -5.272553445 -3.638467038 -1.872719524 -3.915033621 -2.288465064 -4.42044977 -3.31277115 -2.503162534 -3.734068989 -3.833408477 -4.807881982 -3.617194951 -2.918393206 -3.937113805 -2.998659625 -3.256648866 -2.932949266 -1.879818178 -1.057396045 -3.110900487 -4.710792291 -2.752295697 -4.696578406 -5.687221958 -3.918007618 -4.745090875 -2.457204923 -3.333360331 -4.500629594 -3.824124929 -5.308795973 -3.201288176 -1.876193949 -5.609208303 -4.155105852 -0.706037362 -1.100998655 -1.726382563 -0.608382819 -2.270869346 -1.088105484 -4.097381002 -3.611396421 -4.654960262 -3.271825169 -4.348838961 -3.403360701 -4.942024812 -4.587534166 -4.339347362 -4.483201429 -4.340337317 -3.330203552 -2.773349195 -1.724962508 -4.618429943 -1.961570928 -1.066163484 -1.457694736 -2.743715203 -3.017447798 Nicotinamide 1.664644343 -0.106802554 2.118549861 2.664718366 2.82013937 2.015984346 0.482045034 1.884048247 2.126038258 1.844561373 1.979364879 2.446963804 1.563004534 1.29385597 0.80725542 0.856636084 1.016091333 1.657486359 1.791835001 1.442663231 2.400546892 1.686334444 1.397287011 1.538964045 3.109604058 2.077761291 1.373374541 1.134926029 2.100411619 0.120324037 0.746993904 1.466531203 0.191754074 1.565271206 1.801752684 1.493408138 1.862380617 1.533767617 2.311837529 2.260452183 1.633394649 1.728368158 2.411654154 2.460236172 1.903019022 1.882294794 0.591108312 3.292103516 1.537226935 2.553607617 1.702907795 1.786845942 1.851733527 0.838261936 1.693639861 1.439871126 1.207059252 0.186422415 1.795883957 2.17875852 0.369692513 1.690787943 2.649164557 1.786358673 1.938330263 0.828966686 1.979816867 2.700872645 1.588621119 2.349515122 1.39664871 1.51609822 2.001718345 0.089746135 2.631445236 1.647917586 1.841419765 0.261635467 0.745759381 1.655985243 0.671511889 1.502079509 1.57974097 2.002750095 1.860476538 2.64594446 1.494017988 1.465938354 2.980850673 2.543917328 1.53256921 0.1631488 Homocysteine -8.000683795 -6.510292002 -6.943764853 -6.481253902 -7.529744649 -5.99202358 -7.549450436 -6.245508273 -6.573214252 -6.590296608 -8.34770738 -6.807639511 -7.969403861 -6.463277405 -8.986606296 -6.348529947 -7.568734199 -6.094142083 -9.782185812 -5.964807308 -6.67298611 -4.920278037 -7.989946188 -6.144497345 -7.413360513 -7.522417245 -7.736651937 -8.975333506 -6.333640971 -6.834946446 -6.893695286 -6.399366067 -8.15961585 -7.268912873 -5.838636867 -4.363629042 -8.147105905 -6.020692504 -5.251613935 -4.994280101 -5.251942951 -7.138146136 -3.962397625 -4.568650977 -5.084881466 -3.580508692 -6.137249786 -4.081641587 -1.910211071 -5.188089161 -4.393500829 -5.114835549 -5.928967016 -3.988216611 -7.443418142 -6.024045876 -5.511616481 -6.327827898 -4.861785415 -5.964010144 -6.650481779 -6.387390388 -5.558754373 -4.770899792 -6.973097868 -5.413321429 -5.22094748 -5.290710327 -6.965435195 -6.544596898 -5.053942407 -5.129818538 -4.761986492 -4.477437151 -4.976602886 -6.633043315 -6.547800204 -6.462622664 -4.063225566 -5.659685176 -6.484632512 -5.79291602 -6.031916408 -5.107406859 -7.273946155 -4.170267242 -6.829572599 -5.272065249 -5.537092474 -4.723007204 -6.316120457 -5.995239128 Valine -2.320867936 -1.753683869 1.459774146 1.59144625 -2.482275278 -1.194014351 -2.447415947 -1.476571024 -1.393957952 -2.545556512 -3.010036696 -2.819896821 -3.231188032 -2.808290588 -4.019378908 -2.250097473 -3.091742208 -2.600168058 -2.688388491 -2.063729597 -2.793816063 -2.113232121 -3.248936981 -2.315246658 -1.657117289 -2.476745877 -3.432543507 -3.176344055 -3.012950943 -2.48124317 -2.626136281 -2.598387895 -3.446881883 -1.331809937 -3.611338802 -3.029705588 -3.693717826 -2.614741379 -3.412448289 -3.115452075 -3.365662907 -3.959765666 -2.515188552 -0.82144649 -3.41061637 -2.957887258 -3.577162264 -2.232977778 -0.832226363 0.0351265 -2.970830664 -3.287681745 -3.073782505 -2.532874054 -4.747030926 -3.866839475 -3.712830789 -3.079864402 -2.233708523 -3.191324492 -4.32964574 -4.050546944 -2.348216238 -2.237960105 -3.620488148 -3.998579881 -0.164179992 -0.034300334 -0.480924395 0.136949927 -1.657777534 -0.613702336 -3.047471285 -2.575437381 -3.165157485 -2.655052529 -4.040176139 -3.759722892 -2.501390221 -3.548144978 -4.0261224 -3.465456356 -3.629259763 -3.19669392 -3.306537528 -2.489787661 -4.005741547 -2.725829174 -0.157592568 -0.189728228 -2.24635033 -2.55318239 Threonine -0.641840534 0.165455321 2.610665262 2.485818329 -1.233405928 0.331297514 -1.408119394 -0.03096901 -0.348697049 -0.34396619 -0.838279597 -0.894396336 0.221995435 0.836014821 -0.811684823 0.171434531 -0.695681563 0.118924222 -1.175050993 -0.056145116 -0.361692045 0.672358658 -0.479757722 0.617550134 0.177327671 0.180086281 -1.459599391 -0.770172404 -0.606894467 -0.594785342 -0.556504935 0.014868457 -0.426658447 0.674267956 -0.074247592 0.445264956 -0.207258178 0.606605766 0.054193133 0.409789128 -0.132464993 -1.030751339 0.98470796 0.734330618 0.326084202 0.855971096 -0.53219425 0.659501734 1.293885963 1.155698612 0.071902208 -0.082432703 0.054700437 0.183354644 -1.411201401 0.0546934 -0.21915034 0.93354033 0.636319847 -0.300521593 -0.632626685 -1.62227836 0.243368344 0.579127762 -0.319364367 -0.56485526 1.652496065 1.327290644 0.463819699 1.554724625 1.010736475 1.890559818 0.118526305 0.233236446 -0.193919971 0.357236684 -0.67776205 -0.389467981 0.705370805 -0.551724145 -1.103585859 -0.405249798 -0.381369885 0.165512165 -0.066314921 1.039643486 -0.975827843 0.975707193 1.089834309 1.157455066 -1.254450196 -1.119823991 Alanine -3.118474569 -1.211128038 0.996015384 0.923346791 -2.191407532 -0.630553 -3.645915316 -1.172703686 -2.701659116 -1.891932093 -1.325385376 -2.894686885 -1.464079419 -0.937156591 -2.462374847 -1.576133884 -2.310900602 -1.086038272 -3.115446426 -2.561796071 -1.632666092 -0.790828754 -1.646568765 -0.286615793 -1.147883292 -2.421574499 -2.278099861 -2.344314199 -2.872283136 -3.193688932 -2.13425817 -1.629137691 -3.140925051 -1.389057619 -1.801184951 -0.059518686 -1.576489995 -1.4736417 -0.638821829 -1.331814987 -1.96855061 -2.182288943 -0.437355114 -1.071449004 -1.269617082 -0.907291539 -1.343089409 -0.417372822 1.307044526 -0.116751657 -2.63388807 -1.681728539 -1.478572946 0.186583129 -2.67096752 -1.152581542 -0.459854423 -0.273450718 -0.833471728 -1.687140083 -2.400313508 -2.653837783 -1.666425707 -0.558475194 -2.086389347 -2.211313653 -0.624544004 -0.685118407 -1.783956171 -0.604518797 -0.499067585 0.029134766 -2.269734794 -1.415658049 -2.54850675 -2.691914167 -2.306240319 -1.890052841 -0.647609905 -2.361272316 -2.752347762 -1.180198513 -1.116476757 -1.165294198 -2.898989578 -0.35366335 -1.749848964 0.09603142 -0.644731567 -0.419366549 -2.052199851 -2.590588311 4-Methyl-2-oxopentanoate -5.135410129 -4.883648718 -4.202001773 -4.190069925 -3.834371484 -4.667281355 -6.242651819 -5.58928413 -6.585261567 -5.640971742 -4.235998277 -4.89861945 -5.281904788 -5.785640636 -5.584979973 -4.322727336 -6.983075837 -5.388192216 -5.493612054 -4.552837075 -3.911840794 -5.182040929 -6.068867149 -6.173896939 -5.177956667 -5.959178744 -5.840200517 -5.48300563 -5.033336269 -5.79786081 -4.945811369 -5.286264964 -7.225467627 -6.205803851 -5.649214418 -6.337536281 -5.655055479 -6.322914856 -6.193783855 -5.088491659 -6.256623132 -5.100473182 -5.183182806 -5.279201669 -6.096817261 -6.212053996 -6.216161457 -5.778546315 -3.391217111 -4.630712562 -5.668807678 -5.44731537 -6.506456945 -2.963367788 -5.243761945 -6.11738206 -4.793706567 -6.974092853 -4.976855672 -6.011791672 -6.525247973 -5.288749101 -4.816628611 -5.771567114 -5.023420891 -5.689117194 -5.687496474 -5.058641221 -4.344746706 -4.868567935 -5.310698872 -6.130264486 -6.582722166 -6.105670939 -4.307745318 -6.219713316 -6.573324261 -6.996866678 -6.802495472 -6.489103714 -6.965855256 -4.96656388 -5.264085448 -6.688328645 -6.195907268 -5.672012499 -5.088515884 -6.365941481 -4.558998085 -4.944863287 -6.972840585 -6.867940724 Deoxycytidine monophosphate -9.724535355 -7.773978706 -8.217163947 -8.633944955 -6.27436571 -7.149114088 -11.88590009 -11.91749155 -11.57266677 -8.275736421 -7.049774516 -6.760834482 -8.565972126 -9.903405577 -8.490802058 -8.565921783 -11.52334384 -8.897035891 -10.69732466 -10.15463853 -7.662304397 -10.44132365 -10.90370052 -9.799468252 -7.98240474 -4.566727658 -8.010374837 -8.304621907 -8.699561187 -11.31651296 -8.27719968 -8.032650644 -12.53459921 -10.6127016 -8.795160008 -11.28178363 -9.038976334 -11.06619124 -12.57851478 -8.390187322 -8.71700646 -8.3198581 -7.669586938 -5.445492403 -9.543489671 -12.80664342 -10.2705613 -10.31741858 -5.399970112 -6.59751897 -7.563649081 -11.99408996 -10.1764469 -9.44533511 -7.111274039 -7.817104843 -8.651844566 -9.606617899 -8.065343192 -9.314945775 -11.5002063 -8.348567485 -6.837498523 -10.51739194 -6.827642748 -7.300190074 -8.720957759 -7.174315163 -8.467029766 -8.222779093 -10.57635426 -11.40498215 -11.74857548 -14.3016231 -5.965144318 -12.76659888 -10.07962816 -12.67690828 -11.18236522 -11.14469728 -10.75933287 -7.129301415 -5.971952139 -10.18355386 -10.39578423 -7.555628269 -9.500023917 -12.53598836 -9.43929804 -9.134565729 -7.753509337 -8.318335949 Hypoxanthine -0.686542785 0.26743944 1.509456371 2.267268663 -3.543570348 -1.616006839 -3.228575701 -1.446372936 -3.244160252 -3.554377474 -2.636122012 -2.291566936 -3.407209058 -3.395560618 -6.234776181 -2.183381364 -3.731552288 -3.057423037 -3.046257026 -2.302946321 -3.152426084 -2.49540542 -4.934519264 -2.99573914 -2.716398389 -3.521781658 -4.302951849 -4.181051615 -3.015650087 -4.637406712 -2.170320759 -3.95740367 -6.778613299 -1.820739524 -4.012347995 -4.576733965 -6.267678293 -4.310966125 -4.360139654 -3.591827716 -5.513405737 -5.902359978 -3.80278653 -1.471693994 -4.851012398 -4.712863245 -5.782757979 -2.844492408 -2.204289035 -0.733156702 -4.511725892 -4.732293831 -5.525687419 -4.040535389 -5.447023446 -4.388932874 -5.203510155 -5.34899697 -4.495556029 -4.570025809 -6.918928844 -6.135899605 -4.226905433 -3.447791546 -3.845129239 -4.510087682 -1.414357944 -0.995746737 -1.179535888 -0.371547377 -2.233596073 -1.885585332 -5.053342569 -4.923937428 -3.316795077 -3.383923747 -6.884075868 -6.503040413 -3.418607634 -4.484099674 -5.36612304 -4.124759697 -4.156903251 -5.19076462 -5.721684751 -3.216771139 -4.469576093 -4.533214399 -0.417883456 -0.686701661 -3.26209711 -4.301722165 Homoserine -0.641840534 0.165455321 2.610665262 2.485818329 -1.233405928 0.331297514 -1.408119394 -0.03096901 -0.348697049 -0.34396619 -0.838279597 -0.894396336 0.221995435 0.836014821 -0.811684823 0.171434531 -0.695681563 0.118924222 -1.175050993 -0.056145116 -0.361692045 0.672358658 -0.479757722 0.617550134 0.177327671 0.180086281 -1.459599391 -0.770172404 -0.606894467 -0.594785342 -0.556504935 0.014868457 -0.426658447 0.674267956 -0.074247592 0.445264956 -0.207258178 0.606605766 0.054193133 0.409789128 -0.132464993 -1.030751339 0.98470796 0.734330618 0.326084202 0.855971096 -0.53219425 0.659501734 1.293885963 1.155698612 0.071902208 -0.082432703 0.054700437 0.183354644 -1.411201401 0.0546934 -0.21915034 0.93354033 0.636319847 -0.300521593 -0.632626685 -1.62227836 0.243368344 0.579127762 -0.319364367 -0.56485526 1.652496065 1.327290644 0.463819699 1.554724625 1.010736475 1.890559818 0.118526305 0.233236446 -0.193919971 0.357236684 -0.67776205 -0.389467981 0.705370805 -0.551724145 -1.103585859 -0.405249798 -0.381369885 0.165512165 -0.066314921 1.039643486 -0.975827843 0.975707193 1.089834309 1.157455066 -1.254450196 -1.119823991 Adenosine diphosphate ribose -1.996580831 -4.693220107 -8.451379474 -8.243523166 0.255693564 -1.697755346 -2.4546075 -3.385098414 -1.086684226 -1.151112898 -1.04439332 -0.703185128 -0.625334404 -0.431507472 -1.677535845 -4.051001478 -1.827060695 -0.97238394 -0.926693006 -0.599978551 0.058318111 -0.533743073 -1.318062974 -1.632517909 0.321385365 -0.124769333 -1.196315987 -0.907243968 -0.810018814 -3.590578423 -4.501949056 -0.195907169 -3.835709745 -2.664720937 -1.310667297 -1.329735988 -1.516649721 -2.320302334 -2.073130514 -0.89242071 -1.43355782 -2.307106029 -0.912583802 -9.829939805 -0.827338195 -1.968939151 -3.888880058 -0.513530889 -6.630052533 -12.67862684 -2.269344679 -1.285652661 -1.085959082 -2.226804828 -2.014910388 -1.883309275 -1.967110808 -3.664231521 -0.471109773 -1.732470212 -4.389778434 -1.62308929 -0.780838519 -1.388905823 -2.353500643 -3.360976199 -13.66681959 -9.899981725 -10.2847002 -9.543721368 -10.26855446 -11.89348181 -1.197131111 -2.719837429 -0.925478978 -0.125797815 -1.319219504 -4.236384787 -2.969434328 -1.320519476 -3.380844338 -1.396449703 -2.372486358 -1.124039725 -2.112485374 -5.003837169 -1.306172117 -3.15465593 -11.15019012 -9.172114515 -2.356098388 -3.393833421 Spermidine -3.252482658 -5.681506716 -6.761891402 -4.989512576 -0.953764341 -4.162576268 -6.073584022 -6.024843328 -9.733365633 -4.39100511 -0.759841564 -0.889207135 -2.087846999 -4.398661635 -1.575846157 -1.434695899 -9.181322171 -1.487303872 -3.480751953 -2.320348034 -1.341071233 -3.061184173 -5.942915924 -8.142461638 -5.302191956 -3.269974917 -2.487887812 -2.019910261 -1.728683682 -8.153975048 -1.351025243 -0.835710876 -10.74969001 -7.371611455 -2.366558585 -8.841614596 -2.540517555 -7.741075872 -5.056026334 -1.204850008 -4.781355076 -1.286805184 -2.780185389 -1.599584788 -3.237314752 -7.548421497 -9.688111116 -4.783162268 -1.097853769 -4.536445192 -7.413668291 -2.238253492 -6.616953059 -4.915455553 -0.387062563 -0.698209807 -1.001909099 -8.525188277 -2.955372028 -3.365408195 -9.441719511 -0.81941869 -7.7036968 -8.714318212 -0.211891423 -1.309845108 -7.134714175 -4.834116998 -2.353287242 -4.79951576 -6.473139152 -8.704306328 -10.92815948 -9.942061767 0.888022919 -5.79046837 -5.418362448 -10.16457551 -8.752817884 -5.723691348 -9.056987598 -1.074386994 -0.582088269 -7.798653066 -10.08958379 -9.702173251 -0.779424569 -9.56613797 -6.581014656 -8.279029719 -9.686575481 -11.24454974 Carnitine 1.271971261 1.663989756 0.970844861 1.87951242 1.703140473 2.734381558 -0.03074156 1.491246599 1.542345292 1.152665834 0.571769452 1.133594243 0.568679087 0.592799815 0.082798225 1.262789577 0.263646868 1.534070535 1.290215839 1.649492358 0.829365811 1.306004901 0.682344747 2.358645831 2.508615512 1.406981843 0.773735254 0.639517073 0.722591367 -0.706409484 1.276376902 1.490233193 0.351594871 1.611365398 1.431770372 1.677173454 0.627844548 1.586095521 1.232119845 1.494116623 0.305851928 -0.026577728 2.454483002 1.817303167 1.408022917 1.310141493 2.793316185 2.362688905 0.028239446 2.362760354 1.313825832 1.366266694 0.648368123 -0.635182349 0.660537793 1.095675138 0.882569748 1.966574831 1.659018475 0.85961552 0.646054304 0.837687338 0.884136988 1.261218649 0.951992058 0.900490323 2.40721209 1.714468404 1.108143167 2.011316771 0.996491842 1.799914045 1.086052351 0.490784487 1.525897137 1.068390487 0.353764994 1.274241645 1.756478481 1.151934871 0.762962894 1.109559118 1.391126877 2.165806943 0.546033407 1.81741213 -0.06965065 1.749875942 2.197599418 1.936608171 1.114234272 1.005997199 Citrulline -4.587804177 -3.730928728 -2.448629101 -3.109770736 -4.672123837 -4.234147297 -5.433702236 -3.086008352 -2.903019053 -3.80458519 -5.538685978 -5.390829079 -3.926666719 -3.701575749 -5.529348655 -4.395293634 -4.275598264 -3.593712813 -4.373754954 -4.127901115 -4.768908089 -5.037261946 -4.527791488 -2.685003195 -3.802096803 -3.826885577 -4.253756117 -4.457078634 -4.263803963 -3.577499539 -5.295564381 -4.532607351 -3.883964342 -3.270032903 -4.586613852 -3.897699611 -4.617666185 -3.844185508 -3.931789749 -3.681211833 -4.064633909 -4.742112805 -4.208285106 -2.636220829 -3.844021764 -3.14805938 -3.572446532 -2.21727636 -2.111871139 -3.046423992 -2.890392074 -3.621655248 -3.719384716 -2.424727331 -5.431470421 -4.178669915 -5.06519415 -4.292949555 -2.724395468 -3.498612596 -4.703756674 -3.495333841 -3.475180752 -3.036481817 -5.509610407 -4.166368374 -2.750622879 -2.798896594 -3.394098419 -3.688694479 -3.759749631 -2.244766062 -3.768329814 -3.399653633 -4.595428926 -3.630775704 -4.854005446 -3.895319231 -3.252204454 -3.815518409 -4.427461717 -3.941236726 -4.219510767 -3.280060773 -3.237093488 -3.558337693 -5.544019449 -2.926326543 -2.823419684 -2.070747142 -4.544390048 -3.803382228 Kynurenine -5.897688746 -6.891479166 -6.058206175 -5.982753121 -5.12852536 -5.896485529 -7.736468391 -5.207797403 -5.86027263 -7.118214188 -7.259523095 -6.009592843 -8.445133615 -7.850580461 -9.289371832 -8.388323768 -8.833788503 -7.200517772 -6.646990698 -6.329987008 -6.55922279 -7.265674669 -8.472850406 -6.882636318 -5.600747924 -7.038161832 -8.480832572 -8.064574257 -7.442536881 -8.142500308 -8.426948161 -7.709293939 -8.939203353 -8.497552636 -8.191844129 -7.169849142 -9.725311039 -8.873569901 -10.2886479 -9.376607884 -9.462470034 -9.442190508 -8.104909362 -7.878818904 -9.226756078 -9.249238851 -10.3327533 -7.846415993 -8.204863416 -7.129774635 -8.565085084 -9.241770741 -8.757163836 -8.797668863 -9.713952698 -8.349622978 -10.07132319 -9.16911306 -8.150102053 -8.796723104 -10.18956401 -10.24494864 -8.318115341 -8.785558805 -8.901852084 -9.11231474 -6.713246695 -8.04248695 -8.113803069 -6.346367281 -9.322160848 -6.278662107 -7.684200787 -8.410273351 -9.021494453 -7.749591436 -8.816611269 -8.623968208 -6.535147759 -7.072531512 -8.151265444 -8.937036148 -8.668357185 -7.11734533 -8.462110802 -7.405675082 -9.021151369 -8.551871401 -6.507985723 -6.850668041 -5.833767425 -7.706761294 Glucosamine -5.283964524 -5.456628023 -7.85553767 -7.629757781 -3.995602152 -2.491447428 -3.965913719 -3.333308706 -2.276256971 -2.760081097 -3.847417392 -3.823733842 -4.323010994 -5.033650062 -4.627230678 -6.681913126 -3.528268498 -3.065155688 -2.998054264 -2.621751801 -2.95070885 -2.42683059 -3.553095019 -2.947761049 -1.956961238 -2.663343561 -3.820807551 -4.295276255 -3.194746907 -3.906753662 -6.001589868 -3.242710602 -3.77312036 -3.322370964 -3.522542181 -3.490337584 -3.622284746 -3.129860318 -3.800782414 -2.732001984 -3.984079519 -3.899527275 -3.157791632 -8.205233796 -3.525310081 -3.320085359 -4.315509982 -2.940022435 -3.06906698 -5.19405057 -3.332990567 -3.491022245 -3.840414144 -3.21285441 -3.99247138 -3.67847976 -3.825628463 -4.279792101 -2.946609829 -4.086019829 -3.958235467 -3.246419241 -3.397438382 -3.918503105 -5.980283382 -4.863727943 -5.1461027 -6.599404837 -8.317004322 -7.772720391 -7.835267043 -6.055218622 -3.514183659 -6.82507939 -4.656648288 -3.650410832 -4.247217657 -3.874154778 -4.200892211 -3.860406282 -4.234296479 -4.371559665 -4.210680251 -3.859706588 -4.130326565 -3.687596972 -4.648571064 -3.709501727 -6.101615141 -4.237939447 -2.634797709 -3.565011836 4-Aminobutyrate -7.414965617 -6.481276851 -4.252732133 -2.126727017 -5.965301072 -7.870192696 -8.840924476 -7.692083246 -8.46437311 -9.128463071 -7.729969665 -8.325102014 -8.427005697 -6.499699165 -7.424768052 -8.495704707 -10.50824748 -7.421779803 -9.622820531 -9.041969313 -8.667311062 -10.25982926 -7.405791704 -7.45860236 -6.900332755 -7.807683684 -8.373864769 -7.358974587 -8.38855926 -10.08457353 -8.902507864 -8.070713785 -10.95546579 -5.024165685 -7.562053095 -7.186185308 -9.881815525 -9.321724022 -8.25831723 -8.581952439 -6.792440798 -5.586664158 -6.258742759 -4.793690376 -8.430243093 -9.977095376 -5.799849805 -8.812010256 -7.246381088 -3.848968236 -8.050546393 -7.447631438 -8.368446758 -8.873773442 -7.553465623 -8.972592301 -7.4956647 -9.321415606 -9.591443215 -7.632160539 -8.243318876 -8.007425788 -8.980776892 -8.150558724 -5.694442181 -7.158463569 -3.725190281 -4.29045043 -5.224123588 -4.450891083 -5.01013517 -5.291805246 -7.20781278 -9.534321424 -6.073945348 -7.971658419 -8.277538167 -8.817604547 -7.60421049 -7.653210442 -8.779458384 -5.705305489 -5.945599609 -7.763972265 -8.941612731 -9.03896028 -9.650323299 -7.807471955 -5.321051177 -5.128216614 -8.684974023 -8.738351125 3-Hydroxy-3-methylglutaryl-CoA -9.850820333 -8.823902649 -10.49386209 -11.40184707 -10.27575837 -8.784912554 -12.07261659 -12.77907752 -8.546433434 -12.33449205 -13.47318413 -12.4028514 -12.28692678 -15.4215401 -11.93765615 -10.56024898 -12.92785312 -9.98171484 -9.892391853 -9.418548444 -12.48160036 -13.89879642 -11.09458721 -8.018296389 -11.23523765 -10.04280792 -12.83687165 -13.31296712 -10.33629734 -14.28013446 -9.801906013 -11.76224419 -11.67950971 -8.734213768 -12.58801757 -11.24660303 -9.889600999 -9.856224644 -14.50682205 -12.58698803 -13.90051392 -14.98923926 -11.77875715 -12.65181515 -12.01873469 -13.32569648 -12.97382768 -10.17217438 -13.00465123 -13.72140087 -13.04372361 -12.86178267 -14.53306912 -11.49887539 -12.05473167 -10.18941045 -11.45635014 -9.803606196 -10.41537236 -13.5834718 -11.26282648 -11.49284053 -14.68168413 -8.818278137 -10.1345874 -12.33634653 -14.37825009 -12.1046263 -12.86511877 -11.65781611 -12.72499334 -9.49380055 -9.004928517 -8.831303161 -14.90431598 -11.92564495 -11.8979558 -9.807357744 -7.940226314 -10.91058163 -12.38063957 -12.26696346 -12.71757045 -14.65330277 -13.98315524 -13.31953581 -13.02585129 -11.92321401 -13.22381299 -9.957241574 -9.679890269 -7.798646866 Deoxyguanosine monophosphate -3.252335008 -3.9350751 -6.457184291 -6.210318085 -3.161878241 -2.559708799 -7.252993533 -4.993153256 -2.712336869 -3.551120406 -3.999624572 -5.367471869 -5.465679086 -5.587342016 -5.326454347 -4.74192503 -4.898463379 -4.344377624 -4.335563207 -3.195818523 -3.407923886 -4.181137043 -4.122379414 -2.894133722 -2.522519605 -3.695083726 -5.799233827 -4.917352334 -4.138091584 -6.591682119 -5.238630351 -4.275213527 -4.003409576 -3.470406709 -5.075196476 -5.169425973 -3.556850575 -3.406292074 -4.845463896 -4.425995369 -5.498406709 -4.358084944 -5.142586906 -5.785358067 -4.154298349 -3.118851527 -5.215330771 -4.130173778 -4.569729396 -4.627726552 -4.411148028 -5.166751741 -5.036286928 -4.119005918 -5.363405376 -4.714970745 -5.960740839 -3.984802716 -4.288402237 -5.647584871 -3.864851947 -3.955109224 -6.134919705 -3.638419123 -5.928313709 -5.59147491 -6.431113038 -5.839528701 -6.238005847 -6.553544731 -7.163091391 -6.54631331 -5.448468749 -4.371575737 -5.668738443 -5.274949174 -4.572931202 -4.71962608 -4.062337001 -4.940266648 -6.755155852 -5.180980175 -5.618913243 -4.893399988 -7.087578059 -5.215564799 -5.985567075 -3.44986828 -4.000695757 -5.484473702 -3.1146544 -4.742863745 Thiamine -12.99987416 -11.7658989 -9.64339686 -9.374642711 -10.78397605 -10.51726756 -14.19905798 -10.70641444 -10.21426057 -9.800265192 -13.08225324 -9.700275937 -11.93023326 -10.76618827 -11.87005334 -10.67259852 -11.19535823 -10.63721842 -13.12416185 -14.451023 -11.43492263 -10.71854086 -12.35878555 -14.34790488 -10.0935765 -9.345759797 -10.05877544 -10.59610112 -10.81950634 -13.21275902 -10.49353297 -10.89319937 -12.16146744 -8.85755733 -12.65695422 -12.60371173 -11.45853617 -10.56007562 -11.77507715 -10.93243712 -11.75423065 -12.61907498 -10.84921014 -9.612991284 -11.99351578 -10.38514754 -12.44866737 -10.92678532 -12.68516356 -8.631386492 -12.15834691 -14.02290366 -11.98672791 -12.46076192 -12.78908605 -13.62749406 -12.1211307 -14.22531447 -10.75296578 -12.56260062 -13.65310187 -13.62237744 -10.94735508 -11.02061034 -10.66375286 -10.43149865 -8.702024917 -9.293254016 -10.07340297 -9.31117649 -9.520378575 -7.572307557 -10.78834303 -10.60647768 -10.97099146 -11.55494351 -13.91435871 -11.78152925 -11.81986817 -11.33442041 -10.92739993 -13.13698309 -11.98874292 -12.58532597 -13.24185722 -11.6890407 -12.03529733 -13.25031615 -7.534894472 -7.987921102 -12.18393805 -13.00993637 Cytosine -0.220065299 -0.516778309 -2.169479934 -2.251032789 -0.734456575 0.335135772 -1.98179037 -1.689364938 0.46081549 0.50706227 -0.605081552 -0.164450641 -1.850384497 -0.871974187 -2.977580003 -1.673776962 -0.224112532 -0.937665637 -1.574042171 -0.821003041 -0.086362467 -0.1109984 -1.169420145 -1.0848316 1.435027602 0.95739234 -1.196686036 -1.050975157 -0.034026039 -2.101340671 -2.058396793 -0.242141467 -0.568025731 -0.730049516 -1.598146041 -2.553486805 -0.81895987 0.779664172 -1.380116353 -1.142670302 -1.673374881 -2.112747252 -1.505116868 -3.321209081 -1.733995992 -0.871122917 -2.344863297 -1.659693097 -3.813991859 -1.412949907 -0.033543341 -1.152930989 -0.594537741 -1.070628311 -2.754278387 -1.503920432 -3.085062563 -2.318559726 0.634253815 -0.85327004 -0.651494527 -0.755154605 -0.748178918 -1.185966849 -1.533625392 -1.999808631 -1.804216819 -1.694988499 -1.989369422 -1.576043088 -3.849751632 -3.266555107 -0.396905408 0.7063273 -2.097238744 -1.384137521 0.096677618 -0.687191861 -1.692120582 -1.220410967 -1.934197861 -2.758223775 -2.687255349 -1.128414751 -1.157538872 -3.478032914 -2.180519483 -2.679339436 -1.710170639 -2.435809686 -0.325036003 -0.192752482 Guanosine -4.837912317 -2.956266349 -3.642113792 -4.537692355 -1.228565224 -1.841566337 -4.741236199 -2.834709541 -1.923868745 -0.667572262 -2.636515263 -2.227326798 -2.723411145 -1.440834952 -3.393921912 -1.845023421 -1.874787498 -1.462432042 -2.553856034 -1.337166584 -2.595184081 -0.946218142 -2.838405476 -0.927029963 -0.75646433 -1.080471849 -2.404229123 -3.202948986 -1.583705475 -1.63752356 -2.165394812 -1.37627006 -2.97735324 -3.511294331 -1.171096938 -0.230342172 -2.221435777 -1.112020966 -0.506402262 -1.183240025 -1.283086645 -1.510544202 -0.047453846 -2.37950899 -0.896018884 -0.080778971 -2.488119505 0.21594491 0.386775421 -2.234007418 -0.789818936 -1.150183321 -0.800704874 0.852208301 -3.151915841 -1.283702239 -0.658374408 -0.728045101 0.059586582 -1.545531718 -2.370638441 -1.346646087 -0.613234167 0.05886554 -3.81359415 -1.740223098 -3.835913964 -2.610149062 -4.118665393 -4.576839984 -3.046045164 -3.717301215 -1.093367444 -1.150235765 -0.930661157 -2.756928438 -0.966949972 -1.125730413 -0.912752868 -1.510476811 -1.960701714 -0.977127078 -1.61461671 -1.207035086 -1.208262414 -0.247948512 -1.862021673 -0.674844366 -1.484226745 -1.859894966 -2.616155372 -1.852835283 Histamine -1.439669976 -1.386681488 -3.455011005 -3.175227051 -0.665576842 -0.392439583 -2.543139234 -1.360466686 0.357736882 0.146835051 -0.727497694 -0.35978917 -1.283817417 -0.948249457 -2.423013285 -0.316792196 -0.213801844 -0.671417531 -0.813685739 -0.163503629 -0.457119954 0.030340059 -1.306408288 -0.522411012 1.024593972 0.096970273 -1.681015484 -1.043132184 -0.128036791 -2.470254259 -0.562458702 -1.171565709 -1.59912461 -0.809839474 -0.98340735 -0.466403816 -0.9477039 0.132981974 -0.648620885 -0.303467769 -1.160184616 -1.428462219 -1.08515255 -6.363262411 -0.794055594 -0.325779901 -2.758574849 0.078193873 -0.828204134 -4.892823582 -0.547122115 -1.047862047 -0.176696312 -1.398513242 -1.826321412 -0.467447888 -1.451808461 -1.157287718 0.584667781 -0.720487652 -0.606211434 -1.08145033 -0.481514354 0.409561855 -1.410209981 -1.505058566 -3.592472612 -2.204904228 -4.419127907 -3.723742087 -3.214537907 -3.741162908 -1.208969249 -0.836695123 -1.171043135 -0.518940627 -0.635677438 -0.812374844 -1.202441062 -0.860267734 -1.445118047 -1.53258271 -1.675090972 -0.864533912 -1.073007533 -0.290785766 -1.352313388 -0.37511325 -2.01298867 -2.036578166 -0.626671938 -1.658020092 Isoleucine 1.174392363 1.713878191 3.970118103 4.03670826 1.716175591 2.131937973 1.282241183 2.424949106 2.475698868 1.280622388 0.935785637 1.226143894 0.952953193 1.009340211 -0.290428147 1.919109607 0.608156007 1.522767605 1.412137901 1.856281728 1.618706444 0.781818137 1.005098954 2.044151055 2.482442693 1.365658323 0.771383169 0.922702918 1.431817387 0.553913158 1.459700682 1.314801813 1.179679203 2.978724949 1.322182914 1.72366116 0.268047343 0.933654623 1.332796665 0.697706064 0.72359461 0.687396083 2.335339151 3.029948106 1.602090951 0.494061017 1.002510526 1.204102692 2.425279708 4.067050609 1.863101504 1.385253795 1.655875175 1.669025237 0.092347753 1.219139334 0.780133629 1.116598592 0.212797983 1.241123013 0.250480027 0.400625442 1.781855309 2.295400323 1.054184615 0.391696442 3.75394835 3.885365936 3.168116249 3.6217543 2.539867504 3.158647905 1.495019367 0.4234119 1.63999455 2.093500581 0.904779407 0.941561304 2.109602576 1.484724673 1.029199343 1.151547184 1.282472021 1.513342016 1.783188081 2.34657315 0.747416409 1.848902045 3.765758681 3.771931273 1.530936461 1.437926917 DL-Pipecolic acid 3.388210931 3.863674797 5.030005562 5.038232633 3.72252801 4.606980833 2.099446666 3.262755623 4.349161574 3.754656958 3.007319329 3.427468078 2.831464977 3.299006445 1.842816386 3.169204128 2.528719424 2.938654705 2.958483499 3.509039297 3.052920125 3.798764941 2.81436499 3.568639821 4.494461641 3.902523665 2.709313357 2.584211434 3.16137829 3.157726327 2.924061093 3.375363674 2.940124161 3.836692256 2.891071169 3.661303123 2.962067472 3.647249517 3.351084012 3.392642494 3.053019731 2.488075765 4.086902999 4.154402138 3.116287681 3.694918164 3.647552898 4.204542473 4.361141008 4.757990529 3.63741314 3.249018085 3.559573117 3.835804813 1.884728917 3.327157673 3.023289956 3.645812421 4.158037546 2.829189807 2.944730134 2.686568057 3.507846645 4.07762827 2.002191378 2.566865966 4.553611681 4.974460447 3.741489213 4.359801424 3.761863509 4.247954666 3.389109173 3.758445147 3.21802835 3.108930888 2.973808915 3.576004739 3.686430465 2.701044265 2.693072688 3.004479702 2.724091059 3.524114678 3.777025236 4.103499633 2.366197846 3.917657568 4.932986679 5.141643167 3.272936494 3.480794757 N-Acetylornithine 0.446356037 1.354847418 2.267145814 1.828304004 0.144974545 -0.069563944 0.021358868 2.004765218 2.679034839 0.979410781 0.105848156 -0.449713367 1.129366679 1.495194588 -0.886498188 1.043848982 1.651206054 0.972146027 0.607148857 1.070320077 -0.549211313 1.915408762 0.954562932 2.623127646 1.31967735 2.349169141 0.288271588 0.374874085 1.285003764 1.784510948 0.307253186 1.389567041 1.71808166 1.666712123 1.223799234 1.558913251 0.625645005 2.288875808 1.594184262 1.438725327 1.054382031 0.615846805 1.286777225 2.502925753 1.632057078 2.084436418 1.438145903 2.59836777 3.073237922 3.000656857 2.246190914 0.99382562 1.732258987 2.425219411 -0.451874742 0.969079981 0.820186975 1.392210878 2.628940529 1.579354146 0.434292999 0.29093668 2.207440393 1.842687702 0.46845714 0.587528279 2.590599039 2.600737963 2.23766552 2.373522176 0.649382571 2.705883419 2.197318862 2.071517096 1.483645929 1.55895298 0.867087805 1.456541538 2.270540283 1.740154431 0.93140551 1.008243175 0.807145591 2.240372358 2.109675211 1.844788449 0.294178088 2.539728966 3.825805794 3.154042111 0.754806473 0.127273858 N-carbamoyl-L-aspartate -9.110005684 -8.548325574 -7.055167161 -7.895260076 -8.34549099 -10.38157222 -9.118860776 -9.210324172 -8.42018604 -6.835701676 -10.24486444 -9.64962722 -8.548290735 -7.466127956 -9.282101677 -7.797699534 -8.369242975 -8.129429311 -8.843311917 -7.759244822 -8.342549478 -7.352093884 -7.984995235 -7.513784069 -7.767343519 -6.898067846 -8.537488106 -8.440078003 -8.42928344 -7.285217622 -8.580230263 -7.410603476 -7.563315257 -8.81674419 -8.296313395 -7.271756284 -8.134741477 -7.338887286 -8.193421687 -7.848560303 -11.07694049 -8.555194898 -8.051437451 -7.45611936 -7.826893139 -7.350774214 -7.653330731 -7.205501351 -7.651367704 -7.737668287 -8.445581837 -7.960044892 -7.802429164 -9.929919734 -8.679843397 -8.231207118 -8.03675396 -8.069724382 -6.659601125 -8.56357224 -8.226504967 -8.523977807 -6.880893272 -7.745709511 -8.988401848 -8.577861286 -7.596583614 -7.518671293 -8.594340321 -7.952892492 -7.867160266 -7.847587701 -7.663590913 -7.278674095 -8.049151947 -7.785283441 -7.827822444 -7.96519639 -7.451607682 -7.985632855 -8.376905681 -7.821816853 -8.156855492 -7.736585191 -7.107792726 -7.26292796 -8.845982163 -7.761024998 -6.648877739 -7.077531147 -9.430452552 -8.859870129 Nicotinamide ribonucleotide -7.91584349 -2.889844314 -10.68459968 -9.431815655 -6.967349014 -3.759757279 -10.71171621 -10.09023707 -3.56685635 -8.885136034 -8.508298167 -7.950919883 -9.255170108 -8.555216548 -10.5214432 -5.035233179 -3.612215918 -4.569537872 -5.765844443 -4.657705001 -9.976240653 -6.099635636 -7.456092905 -4.688931132 -6.959670226 -8.013107367 -7.346993397 -6.664519814 -5.663092469 -8.055229567 -5.289398491 -7.662678129 -4.811241032 -4.496398966 -8.367319959 -9.87014779 -8.535745084 -5.513737628 -9.650544469 -6.98410362 -11.24576629 -8.366089358 -9.820745864 -12.56092256 -6.749870896 -5.664839054 -5.815243023 -5.286018595 -10.53968851 -11.20249277 -4.023037193 -6.718254806 -9.756170587 -9.552088314 -10.29104299 -5.521962915 -10.61717694 -5.268950617 -6.105795698 -6.462471499 -6.215092358 -7.031963305 -8.117470403 -4.57001995 -11.6268056 -5.363805892 -10.47023502 -12.67022347 -15.35096444 -10.68845255 -12.66067652 -11.8827554 -3.674877818 -3.058032553 -10.57923215 -7.315055002 -7.410689975 -4.616185735 -2.712891208 -6.321062192 -4.561512426 -10.40501929 -12.06699734 -8.669409103 -4.067081236 -2.885235595 -11.24945129 -4.145939728 -9.755482152 -10.76238371 -3.804283064 -4.285511804 Cystine -7.668844669 -4.198836243 -0.342496066 0.224593921 -6.42846936 -3.580514327 -0.907731072 -1.030765603 -4.017231155 -5.237316775 -6.975890196 -3.875148515 -6.50071294 -9.171198613 -7.198458017 -3.898962788 -10.34915349 -6.012428384 -8.469806861 -7.358020898 -8.76645149 -4.674218731 -8.295984762 -3.761115794 -9.21642438 -9.154863229 -6.058515919 -6.573910695 -4.546646659 -2.739363844 -4.959880782 -5.410067788 -9.615812898 -3.484851709 -10.61426315 -9.777808142 -10.99158503 -7.837139588 -4.472839091 -9.294000401 -11.12362729 -12.0101285 -6.496329121 0.310271669 -7.885791662 -2.34358308 -10.45328969 -5.987005056 -2.787758531 0.526674257 -7.172154792 -9.076507171 -9.238760488 -4.329889717 -6.168001291 -11.598647 -8.40473021 -12.18611658 -2.785302687 -7.728711257 -10.89205539 -10.57502395 -9.679153531 -6.144156285 -7.413608912 -10.03072025 0.432426651 0.636688843 0.717159107 0.129626933 -0.824612321 -0.800579743 -5.132831212 -3.664851762 -5.341655731 -9.033507299 -10.63103447 -10.61773035 -4.003199713 -6.784261531 -11.69095163 -10.93322606 -8.60157312 -10.93064501 -10.67357346 -7.314440097 -8.130303385 -8.838927794 2.217842042 1.964131642 -6.753051653 -4.244891149 4-Aminobutyraldehyde -5.818072843 -4.948221713 -3.192610919 -2.770834405 -5.997273012 -4.914327179 -7.026788902 -5.366531043 -5.342468676 -5.50360161 -5.970813716 -5.845831683 -6.195932244 -5.629844406 -6.947834339 -5.29377664 -6.693047543 -6.015654566 -5.949968969 -5.139342341 -5.681104182 -5.122437045 -6.489187349 -5.660628508 -4.679843218 -5.963227924 -6.603012624 -6.706142221 -5.747813321 -6.263303977 -5.691002995 -5.724513372 -6.579146155 -4.80771057 -5.893680917 -4.820713517 -6.163948735 -5.287887424 -5.04698531 -4.869469776 -5.747420621 -6.360392772 -4.086427118 -4.399901811 -6.015095448 -5.058629817 -6.492319796 -4.274013523 -3.91206529 -3.481410149 -5.764939949 -5.908246204 -5.038647471 -5.170766387 -6.871020786 -5.474047125 -5.347658154 -4.415896027 -4.04321948 -5.971231036 -6.12002276 -6.222743106 -4.330074859 -4.197721243 -6.269622352 -5.326879582 -3.421903653 -3.427213503 -4.573314863 -3.644136626 -4.201586808 -3.570185014 -5.9650952 -5.677097418 -4.902681776 -5.811436692 -5.938900983 -6.340871195 -6.161889549 -5.899676959 -6.650790452 -5.33544496 -5.334352173 -5.809312865 -4.857842121 -4.277136229 -6.085340156 -4.083624354 -4.41278721 -3.933645997 -6.048534404 -5.878676443 Adenosine 3,5-cyclic monophosphate -7.87340601 -7.591715198 -10.22243827 -9.22980799 -6.916033046 -5.198481447 -9.37842186 -7.873021529 -6.047928317 -6.159303649 -8.544697748 -6.339476293 -8.494308398 -8.761771194 -9.212260914 -7.549480636 -7.993315599 -7.772434168 -7.450530178 -6.76234426 -5.972656582 -5.535435276 -8.480906646 -6.998794032 -5.666587807 -6.983578092 -9.060364109 -8.356083699 -7.824443338 -8.654323758 -8.182255717 -6.377034151 -8.787662365 -7.069814209 -7.949925299 -7.829083797 -8.054349315 -6.228976017 -7.279540129 -6.846634066 -8.224159371 -7.759218822 -6.745557727 -9.21993716 -6.641513004 -7.463259325 -8.28229668 -6.293587439 -6.511759947 -8.856756141 -6.726383294 -7.211471124 -7.889267372 -6.264453174 -8.229399531 -7.023527654 -7.351160337 -6.885162614 -6.042571303 -7.199720299 -8.067494746 -7.373670556 -7.384639075 -6.752030565 -7.868926997 -7.214027464 -9.033928221 -10.93518276 -10.22907298 -8.753847548 -9.482720948 -8.552409475 -7.677013536 -7.300121071 -7.601602014 -6.979893997 -7.606445523 -9.087806053 -7.057200675 -7.214983619 -7.737003195 -7.762071663 -7.800795262 -6.79720492 -7.728298296 -7.142920435 -8.787254715 -7.741351145 -8.294686283 -7.681160574 -6.376876911 -6.142242551 Phospho Choline -5.191779391 -5.267301978 -8.436672165 -7.450819803 -8.806516386 -6.22926562 -9.49770139 -10.49076088 -3.540040176 -7.647209855 -7.314563525 -8.202263348 -9.372704526 -9.030941197 -9.032693118 -8.457457238 -5.718061994 -7.75642734 -6.724652423 -7.127602822 -6.565413761 -5.951504772 -7.266979864 -3.697546862 -4.989490523 -6.846099287 -7.663877977 -9.454550572 -7.683002095 -10.4756563 -10.91316805 -8.509016985 -5.218354179 -5.286446587 -8.135207505 -8.442914663 -6.920848257 -5.752319561 -6.261603759 -7.339219821 -8.808580751 -8.33345812 -8.855911016 -8.510313366 -6.522389377 -4.779586646 -7.296442421 -6.204903916 -6.959703045 -8.082897911 -5.907611211 -7.743162634 -5.788755678 -6.722048751 -8.2908121 -7.677979516 -8.022427524 -4.191386017 -5.467284316 -7.197142036 -5.928723099 -6.911606359 -6.332931116 -4.779131929 -8.502658375 -8.758078685 -8.837731142 -8.147637584 -10.52116437 -9.850942438 -8.602877228 -8.653395357 -6.014584679 -5.122199724 -7.524905986 -6.427899759 -6.493212412 -5.320015116 -4.466105502 -6.721676305 -5.430704206 -7.894489465 -8.312783672 -5.778712316 -6.099164564 -5.092626559 -8.22030812 -3.586282328 -7.743757695 -6.627683937 -3.670392744 -4.675653334 N-acetyl-glutamine -3.373057562 -1.252752999 -0.714467568 -0.462251448 -3.735940498 -0.913456996 -5.278151525 -3.380890176 -3.452294411 -3.447861974 -5.755122606 -3.323307356 -6.361988781 -3.899975351 -6.73879312 -3.912943303 -5.877277073 -4.228626919 -4.654158945 -3.947394678 -6.198945542 -2.396771142 -5.054547955 -3.162744828 -2.819952459 -2.022528256 -6.393523758 -6.457253146 -5.19391532 -3.639018252 -4.107812241 -4.135652517 -5.942805439 -3.177426111 -6.480025349 -2.722071266 -5.985533584 -2.948674647 -2.841170347 -3.46273293 -6.118210959 -6.587869047 -2.603287424 -4.24132703 -4.690302124 -3.633235308 -6.225349724 -3.815864198 -2.103393386 -4.083208003 -4.066977641 -5.182211881 -3.409313723 -2.691085716 -7.254141217 -4.991114812 -7.976531855 -2.456257606 -4.490494377 -4.348067851 -6.07669548 -6.24062576 -4.229790044 -2.661550516 -7.577024018 -5.182634797 -3.396044554 -3.818217699 -5.324047453 -2.954351465 -4.990230018 -4.092721926 -5.152029785 -4.9360297 -4.781063041 -5.312879672 -6.407800605 -5.900272676 -4.140996694 -5.382412133 -6.551287111 -6.097926769 -6.749359667 -4.401482993 -6.512284887 -1.284010795 -7.927058162 -3.913210626 -3.263780719 -1.971842826 -3.699125485 -2.77047113 Histidine -0.460781927 0.267262849 2.30929672 3.147662765 -0.535345602 0.054968921 -1.52835906 -0.317254761 0.936182601 0.164137703 -1.709908367 -1.672000141 -0.450149623 0.019187525 -2.057841082 -0.386262168 -0.634255922 -0.119414485 -1.436354009 -0.483110877 -0.759919017 -0.029049133 -1.437876435 0.29890648 0.418402526 0.407216784 -1.506131713 -1.57585152 -1.264217138 -1.02995402 -0.329309239 -1.222307983 -0.040587645 -0.271943228 -0.579277801 0.271986623 -0.658627892 0.501321103 -0.088160769 -0.187110729 -0.535141469 -1.348519829 0.449228856 0.85249277 -0.164238397 0.272887276 0.93866944 0.278170344 0.965567853 2.241525255 0.1542312 -0.376034391 -0.115043999 -0.659943841 -2.073538252 -0.553486289 -1.033841001 -0.504187816 0.05862523 -0.679964772 -0.888385239 -1.026289594 0.224624589 1.211708024 -1.421650834 -1.810300392 2.316311211 1.906131877 0.955558678 1.486346638 0.713070281 1.134243319 -0.083739201 0.284388416 -0.423964771 -0.109797239 -0.6396243 0.012229034 0.603864953 -0.615700285 -0.003086439 -1.162732197 -1.326637411 -0.09518079 0.353342407 0.492708826 -1.35399987 0.832016178 1.991118764 2.637004126 -0.713310474 -1.103473994 Creatinine 0.859639545 0.402946243 0.963217365 1.116375459 0.973562785 1.151900155 1.062703271 0.475941044 0.971595899 0.134907973 0.23161245 0.380873827 0.889302382 0.701818219 0.476388126 0.805639966 0.519230905 0.467630085 0.498699326 0.915671249 0.969787554 0.811874574 1.415714369 1.321106742 1.242169747 3.044796749 0.822001339 0.999672486 1.321340607 1.153591503 0.488232406 0.734882296 1.738183701 2.159455458 0.697540176 0.334064093 1.059650147 1.123857055 0.677927368 1.145400461 0.753740704 0.84249031 0.708746112 3.598723315 1.326886454 1.028261685 0.539800672 0.448041067 -0.857525149 1.140827506 1.95769982 2.009632776 0.629716006 -1.228256053 0.964077791 1.131976697 -0.089338574 -0.310871795 1.705786159 1.526438746 0.030034981 0.257369526 2.189877026 0.869584192 2.380397749 0.866326275 0.899534359 1.853797146 0.597509447 1.074573066 0.340673476 0.393106554 0.467384311 0.229751111 1.131626164 0.738619594 1.110650773 0.704028138 0.375426201 1.247174943 0.780644601 0.416487686 0.794309194 0.463643366 0.613137579 -0.033435874 0.380727393 0.310221677 0.162560222 -0.049871397 0.580659581 0.90459943 4 Hydroxybutyric acid -0.659173024 -0.173956058 0.268735233 1.296905846 -0.996741048 0.024399085 -1.743778882 -0.187361622 -1.080416738 -1.146903188 -1.025930405 -1.134230562 -1.389866556 -1.358721233 -2.228574741 -0.624601385 -1.340453872 -0.083023424 -1.221963607 -0.878502358 -0.892419766 -0.165743669 -1.660359048 -0.886190391 -0.883814333 -1.501951317 -1.346187881 -1.483744244 -1.385246178 -1.997224869 -0.565696789 -0.957535485 -3.101557325 -0.355700314 -0.495913795 -0.863027601 -1.644707664 -0.220765599 -1.419838267 -0.53127897 -1.636182427 -0.791862437 -0.122588711 -0.776863771 -0.846608046 -0.980959254 -2.430226211 0.160092554 -2.304445988 0.379001021 -0.334965505 -0.925100148 -1.256727953 -2.087089793 -1.947602747 -0.719074808 -1.370164333 -0.648265759 -0.568448198 -0.994035534 -2.854499079 -1.404491256 -0.890147943 -1.139857599 -1.275296332 -1.387747344 0.627916792 0.075645493 -0.463686542 0.039616319 -0.494770231 0.356071477 -0.692224349 -1.033311552 -1.080075807 -0.805338211 -1.930875453 -2.781232278 -0.503176914 -1.199104048 -1.997209159 -1.933125171 -1.470380931 -1.106468053 -1.92089349 -0.367249757 -1.474015656 -0.924872667 0.483445063 -0.086238797 -0.978511181 -0.783184274 3-Phosphoserine -7.449313871 -7.155333546 -8.731615819 -7.988687393 -7.728029641 -7.092000675 -8.860631599 -8.233717127 -5.655541718 -10.00659385 -8.797908331 -8.547452245 -8.898972515 -9.448221052 -10.06379803 -8.430863028 -7.057183217 -8.990044882 -7.437995991 -7.109110278 -7.698074807 -7.278458034 -8.279703304 -5.92213894 -7.133135362 -8.043537112 -9.480832572 -9.806311296 -8.826633973 -8.986209468 -9.221045291 -8.978168926 -8.044194706 -6.967970996 -8.521129398 -8.275437901 -7.771317715 -7.121855806 -8.296257183 -8.115773277 -9.883531989 -8.76446578 -7.838967886 -8.557378907 -7.692150008 -6.215272489 -8.069596055 -7.158897862 -7.208808203 -8.218016792 -7.455028941 -8.239579859 -6.598855299 -7.534538434 -9.592167165 -7.860119135 -8.315966978 -6.337844271 -6.709079504 -7.932119437 -7.685528422 -7.849932453 -7.399142289 -5.84333176 -8.880536913 -9.395282436 -8.627117162 -7.804744506 -8.796999619 -9.938244846 -8.614501623 -8.380255061 -8.391396864 -6.648761055 -7.902918056 -7.250071819 -8.112100995 -7.835887027 -6.9747427 -7.320180726 -7.235447622 -8.87669575 -8.468931252 -7.214036878 -7.546292396 -7.091179784 -8.915732282 -5.765551532 -8.550351278 -7.666162546 -5.244878235 -6.748620857 N, N Dimethyl Glycine 1.786755582 2.31744191 2.779043094 3.765563953 2.259974047 2.907083841 0.657623964 2.508295369 1.763224353 1.594041382 1.888967456 1.809483529 1.359297414 1.132211625 0.275936251 1.986154697 1.003393278 1.864994645 1.508964348 1.934629516 1.955621886 2.452762117 0.820128813 1.584785346 2.170731078 1.428225926 1.136795405 0.841147408 1.50410348 0.742823558 1.692777861 1.801205608 -0.65212502 2.263421947 1.70703127 1.586406029 0.981637035 2.174623168 1.221971424 2.166494505 0.984810059 1.837160886 2.392169074 2.140201214 1.727938346 1.574511417 0.038163201 3.018514418 0.308133878 3.22734563 2.239773883 1.590728843 1.329186905 0.578630216 0.384273693 1.78260458 1.223974204 1.914794808 2.310858616 1.496460406 -0.191126745 1.470996483 1.518954066 1.63735527 1.609333527 1.265647712 3.219817721 2.841912996 2.031214867 2.762152617 1.933948797 2.793887346 1.905958914 1.641350055 1.573551326 2.048678509 0.583567536 -0.358241374 2.025118197 1.270958755 0.40854635 0.865113663 0.965227589 1.70862598 0.694561505 2.412645263 1.079144802 1.603512911 3.267390027 2.875311125 1.694789251 1.721766573 2-Methylglutamate -7.197894477 -6.507488959 -6.199105763 -5.405788736 -6.260709533 -3.787049289 -9.170649563 -6.545926633 -6.325955003 -5.134052922 -7.395598803 -6.198490381 -6.817824373 -6.043087594 -7.381338394 -4.802314643 -7.697083588 -6.694380755 -6.648262452 -5.614032159 -6.967323729 -6.492914096 -7.319587661 -5.516109783 -5.70666786 -6.088883717 -8.330016393 -8.105768984 -6.427496744 -7.633464596 -5.794792234 -6.29049023 -8.095190551 -6.08342334 -6.582506129 -5.876744967 -6.625082649 -6.853886635 -6.812778699 -6.364667672 -7.013801205 -7.283261356 -5.28413366 -6.618423973 -6.100213157 -6.053340155 -8.230642906 -5.438827438 -6.785673645 -5.67981776 -6.987651442 -6.920326599 -7.224438162 -5.260444259 -7.444059853 -6.159817327 -5.79480903 -5.75385739 -7.576817246 -6.78451759 -7.390495309 -7.436657396 -6.302257087 -5.06214998 -7.888542492 -7.125919919 -6.031593804 -5.925135571 -7.617301469 -6.967472941 -6.840727502 -6.483786912 -6.918877973 -6.559899311 -5.844211774 -7.458758611 -7.223177457 -7.630018152 -7.170867954 -7.509958472 -7.80789793 -7.083666977 -7.649867202 -6.669684071 -7.415432613 -5.454754185 -6.951892584 -6.086523378 -5.143839618 -5.069183966 -7.631205428 -5.854632453 N-acetylalanine 1.452846874 1.777171508 2.520095135 2.819326063 1.540820924 1.894706347 0.540185643 0.870011988 0.912727735 1.046748378 1.248828411 1.196026493 1.434709178 1.183340685 0.58049112 1.754758771 1.111283632 0.933182831 0.836080141 1.767728162 1.321621273 0.972762395 0.614989548 1.141078865 1.771136381 0.631868187 1.022383538 0.917604128 0.629038348 -0.446302148 1.201159875 1.713136377 0.855705203 1.954631135 0.51082687 0.688508125 1.402125594 0.30508821 1.052736333 1.124971592 0.231533821 0.618953467 0.364203528 0.717001956 0.998931413 1.280505736 1.82416293 1.24515325 1.287767825 1.448490254 0.642489617 0.059308428 0.238468624 0.300164145 0.621239977 1.007316865 0.929373616 0.760833017 1.548114944 0.338300902 0.283972055 -0.025873394 0.040692306 0.88868392 0.103434922 -0.239886971 0.229250574 0.9069929 1.308997584 2.063886377 0.037356389 0.390318367 0.387589549 0.252728781 0.196330478 0.756344737 0.555631279 1.183849605 0.45056644 0.628728536 0.059800116 0.67803847 -0.503175428 0.848863034 -0.035427452 0.904170459 0.485938192 0.564794059 1.975866585 1.333611922 0.771010106 0.701515141 1-Methyl-Histidine -4.653459893 -3.633117891 -2.797513957 -2.278875899 -3.527335938 -3.420304967 -4.592522757 -3.743064285 -3.844453406 -4.133403826 -5.486366666 -4.433131259 -5.253987351 -4.719973719 -6.088448821 -4.03435599 -5.663840269 -5.510439235 -5.35901862 -4.739874568 -4.821631538 -3.342814717 -4.263169286 -3.646448544 -3.052270384 -3.508669759 -5.300851254 -5.250030211 -4.61188843 -4.244103178 -4.110187663 -4.555659747 -4.148208217 -3.618965306 -5.809414305 -4.618220371 -4.905442342 -3.538345746 -3.824064394 -3.610565105 -5.266830432 -5.593244648 -4.273623584 -4.726685235 -4.86027989 -3.938854186 -5.966470795 -4.639098164 -4.355562073 -4.761506234 -3.264231662 -3.434313216 -4.279168131 -3.641568281 -6.613916659 -4.741431456 -5.091047899 -4.25890678 -3.945902617 -4.492891743 -6.236948858 -6.552093918 -3.803740888 -4.537027933 -7.452432671 -6.158600404 -3.622981808 -3.38258804 -4.995864067 -4.244547105 -5.100019506 -4.712481643 -4.781827166 -4.295250261 -5.667970012 -5.221307026 -4.83556711 -5.266572861 -5.232298621 -5.18983261 -6.184437036 -5.760920056 -6.458808141 -5.068397942 -5.109842195 -4.479088978 -6.20483937 -4.666186282 -4.06918041 -3.501285749 -4.694344071 -3.545192845 Inositol 1-phosphate -8.031626185 -8.334254464 -10.7857464 -12.0193975 -9.245426188 -9.819324756 -12.81718734 -10.50715798 -7.259763783 -9.377700226 -10.11918568 -11.10289042 -10.74160125 -12.08785617 -11.45645925 -11.40290295 -10.78354824 -11.30956514 -10.50915057 -9.226414326 -10.26094676 -9.330074558 -9.525221564 -8.94910342 -8.632476484 -9.887854033 -11.31003506 -11.16596274 -10.55614879 -11.32686551 -12.11458523 -11.4054928 -8.617429277 -8.789962034 -12.36453278 -11.72071434 -9.052727081 -8.361841379 -12.11007078 -10.04468668 -10.43449249 -10.54895144 -13.70552077 -12.19011097 -11.57042794 -8.313345941 -10.6441552 -11.61534839 -10.0313116 -11.82882994 -11.4117034 -11.6288055 -11.54674406 -9.158675937 -14.08644053 -10.61066145 -13.59572125 -9.711352736 -10.49300659 -12.14206959 -9.315310719 -9.774956675 -15.16873288 -11.0225395 -11.9929481 -13.18434344 -11.83754989 -11.33171982 -12.28505032 -12.92467283 -13.29856234 -10.99609687 -12.37035825 -10.97557889 -10.98623622 -10.55710054 -11.10786101 -7.450954136 -10.82652954 -12.26492638 -12.68446495 -11.02756591 -11.34891849 -9.773021098 -13.17838533 -11.94146905 -15.97462597 -9.594644397 -10.96677076 -10.29572052 -6.602578554 -10.58033793 Kynurenic acid -9.204968351 -8.6530983 -7.204819415 -7.27453223 -7.131358981 -7.749304003 -8.754151477 -7.83445551 -7.578250887 -8.148296831 -8.007717695 -8.327889342 -8.728400286 -8.177241143 -9.147198758 -8.517774553 -8.845335164 -8.307261395 -8.071732896 -7.733323883 -7.639986962 -8.477547993 -8.745573571 -7.848015905 -7.300434311 -7.053348983 -8.510175973 -8.337091556 -8.138891599 -8.431299575 -8.737415916 -8.240638787 -8.94537697 -8.112587597 -8.290855723 -7.903808226 -9.245352019 -8.839897002 -8.40706926 -9.418857704 -8.17880818 -8.520411603 -8.034330006 -7.607357851 -8.213122293 -9.697944442 -8.515325216 -8.868854305 -7.638501435 -6.618696083 -7.667480607 -8.328954815 -8.687247725 -8.092627243 -8.593875171 -8.788317784 -8.244819946 -8.359065857 -9.43137284 -8.203722579 -7.89927284 -8.310929827 -8.638764407 -8.25819759 -8.1645684 -8.148027803 -7.37607661 -7.295802197 -7.90815577 -7.703149063 -8.260630757 -8.091134243 -7.923629394 -9.642459654 -8.065802132 -7.757269064 -8.492215248 -8.071948875 -7.689446292 -8.878565916 -8.376370942 -8.771420832 -8.274557857 -7.778725797 -8.368666786 -7.976726288 -8.472495726 -7.693339794 -6.773854119 -6.873585399 -8.398128656 -8.338152962 5-Oxoproline 3.388210931 3.863674797 5.030005562 5.038232633 3.72252801 4.606980833 2.099446666 3.262755623 4.349161574 3.754656958 3.007319329 3.427468078 2.831464977 3.299006445 1.842816386 3.169204128 2.528719424 2.938654705 2.958483499 3.509039297 3.052920125 3.798764941 2.81436499 3.568639821 4.494461641 3.902523665 2.709313357 2.584211434 3.16137829 3.157726327 2.924061093 3.375363674 2.940124161 3.836692256 2.891071169 3.661303123 2.962067472 3.647249517 3.351084012 3.392642494 3.053019731 2.488075765 4.086902999 4.154402138 3.116287681 3.694918164 3.647552898 4.204542473 3.268038305 4.757990529 3.63741314 3.249018085 3.559573117 3.835804813 1.884728917 3.327157673 3.023289956 3.645812421 4.158037546 2.829189807 2.944730134 2.686568057 3.507846645 4.07762827 2.002191378 2.566865966 4.553611681 4.974460447 3.741489213 4.359801424 3.761863509 4.247954666 3.389109173 3.758445147 3.21802835 3.108930888 2.973808915 3.576004739 3.686430465 2.701044265 2.693072688 3.004479702 2.724091059 3.524114678 3.777025236 4.103499633 2.366197846 3.917657568 4.932986679 5.141643167 3.272936494 3.480794757 Acetylcholine -2.835944495 -5.574150922 -4.523402172 -3.502672666 -3.250979505 -3.568938445 -4.129672942 -3.26775198 -2.354995219 -3.742875756 -3.106329707 -3.127654616 -3.002577565 -4.823936134 -2.442273987 -4.255263433 -3.509280315 -2.358604479 -2.105100129 -3.168111021 -3.833317059 -3.297995899 -5.34743193 -4.935146234 -3.249107367 -3.689466594 -3.561533915 -4.258977068 -1.872073635 -3.280948583 -3.639614909 -3.631403679 -6.157612642 -4.686044429 -5.050743574 -5.20579429 -5.846634584 -4.293164039 -5.158918647 -4.701295921 -6.880729887 -6.130170433 -7.580532113 -5.67970689 -4.923622568 -4.798603015 -4.147657332 -4.977333622 -7.857482143 -5.837852454 -5.313194651 -5.665934852 -6.418050015 -8.252558406 -6.284980054 -5.353332112 -6.24009748 -0.363425575 -5.469907008 -6.048061847 -6.514834297 -6.539649151 -5.592985207 -5.696627302 -6.908453336 -5.987176454 -5.139621874 -5.220020311 -4.324868397 -3.66706869 -6.58049173 -5.211850038 -5.886706968 -6.124796942 -7.890723312 -6.749822714 -6.118079579 -6.154227231 -5.930275281 -5.643519425 -6.302354025 -5.562304578 -5.277583772 -5.052591041 -7.414899071 -5.723338586 -6.966045345 -6.458574851 -5.868980917 -5.495728987 -4.178198286 -1.595437445 Glycine-Glycine -4.505591275 -4.275551411 -2.013473303 -1.442106918 -5.250135978 -5.443966783 -4.609337198 -3.890583927 -4.67863872 -5.595629417 -5.632383532 -5.058548915 -4.499661239 -4.544367534 -5.566613517 -3.818132756 -4.6773788 -4.584636156 -4.710750527 -4.302790556 -5.460486963 -5.423667966 -4.500046887 -3.911975632 -5.025165503 -6.297600339 -5.052681424 -4.351555443 -4.921530802 -6.056901923 -4.833942656 -4.517374436 -4.94857665 -2.908835123 -4.238322992 -3.957322591 -5.09477456 -4.87540955 -4.456378497 -4.938920882 -4.966915242 -4.943090654 -3.59976164 -3.178390917 -4.11559882 -5.217684824 -5.007136378 -4.745177959 -3.750520862 -1.974995406 -4.335365565 -4.72516145 -4.295895243 -4.54476669 -5.585240265 -4.329671703 -5.050333831 -4.455191887 -5.116838027 -4.442476777 -6.05914073 -6.360311545 -4.124333378 -3.713461769 -4.587519289 -5.255933191 -2.416148951 -2.403447342 -3.009664851 -1.950007159 -3.020765777 -2.243806031 -3.925888431 -5.354772506 -4.443000846 -3.885581972 -4.797155729 -4.934558191 -3.661166352 -4.154519176 -4.898150012 -4.795691089 -4.475949704 -4.322990283 -4.631645841 -3.820732562 -4.630536545 -3.827642843 -3.532809467 -3.614128148 -5.44214824 -5.100875812 Gly-Leu -3.373057562 -1.252752999 -0.714467568 -0.462251448 -3.735940498 -0.913456996 -5.278151525 -3.380890176 -3.452294411 -3.447861974 -5.816475933 -3.325204859 -6.361988781 -3.899975351 -6.73879312 -3.912943303 -5.877277073 -4.228626919 -4.654158945 -3.947394678 -6.218927134 -2.396771142 -5.054547955 -3.162744828 -2.819952459 -2.022528256 -6.393523758 -6.457253146 -5.19391532 -3.639018252 -4.107812241 -4.135652517 -5.942805439 -3.177426111 -6.480025349 -2.722071266 -5.985533584 -2.948674647 -2.841170347 -3.46273293 -6.118210959 -6.587869047 -2.603287424 -4.24132703 -4.690302124 -3.633235308 -6.225349724 -3.815864198 -2.103393386 -4.083208003 -4.066977641 -5.182211881 -3.409313723 -2.691085716 -7.254141217 -4.991114812 -5.785498514 -2.456257606 -4.490494377 -4.348067851 -6.07669548 -6.24062576 -7.139347817 -2.661550516 -7.577024018 -5.182634797 -3.396044554 -3.818217699 -5.390409127 -2.954351465 -4.990230018 -4.092721926 -5.152029785 -4.9360297 -4.781063041 -5.312879672 -6.407800605 -5.900272676 -4.140996694 -5.382412133 -6.551287111 -6.097926769 -6.749359667 -4.401482993 -6.512284887 -1.284010795 -7.927058162 -3.913210626 -3.263780719 -1.971842826 -3.581047715 -2.754590536 Cystathionine -6.147822406 -3.877332906 -4.808706372 -0.378108896 -2.503176147 -2.855373219 -6.667762453 -2.089733982 -3.485028308 -3.766933159 -5.000794679 1.739568066 -5.608018948 -2.862917193 -6.16931771 -1.800546623 -6.96573021 -4.497278118 -4.243460444 -3.109360594 -4.003729501 -2.007675849 -5.689514389 -4.858414882 -3.854606127 -2.165513308 -6.758976626 -6.760987878 -3.513150597 -4.969747984 -2.28071335 -2.416507333 -7.019789728 -3.928336032 -7.720571761 -5.159617113 -5.888263808 -5.028211363 -3.895863897 -3.177045283 -8.226664697 -7.543562208 -4.339139878 -5.227867369 -4.818658585 -4.760216274 -7.904813491 -3.743573013 0.092939074 -3.287511201 -4.554356868 -5.741745251 -3.948840487 -8.714460027 -7.664768391 -4.733397799 -5.822013716 -3.072034394 -5.06683946 -4.503210037 -8.730034299 -7.17589701 -4.714166413 -2.531861246 -7.422281245 -4.984968861 -1.500110641 -4.7669977 -5.859420899 -2.770103578 -6.83871971 -1.267281748 -5.746902232 -5.587999282 -6.648684305 -5.164200742 -7.35852598 -7.902984692 -3.955146763 -3.943547952 -7.369023539 -6.601186648 -7.523757643 -6.379200532 -6.534384257 1.87869322 -6.770415024 -4.579218307 -5.402798714 -3.702334151 -4.322649506 1.114475242 2-Hydroxypyridine -6.800642375 -7.740592538 -6.037666019 -5.868637915 -5.481572053 -6.192674141 -7.481334355 -6.373305215 -6.16661432 -6.105550643 -6.272126571 -5.72954625 -6.718133363 -6.814277049 -7.277018339 -6.874293235 -7.094994431 -6.555717568 -6.673007009 -6.666453151 -5.729215487 -6.590887654 -6.888859639 -6.979598992 -5.011076919 -6.111211542 -6.814478062 -7.104094312 -6.015132408 -6.977627516 -7.464017084 -6.524201703 -7.327632138 -6.063968708 -5.682338652 -6.706991771 -6.108255021 -6.216433294 -5.853288997 -5.44312142 -6.295438607 -6.785157246 -5.650875486 -5.502714171 -6.350222198 -6.270725483 -7.436251786 -5.728699707 -7.186451644 -5.687748447 -6.794784932 -6.849518124 -6.391453563 -6.175141378 -6.823844513 -6.171215875 -6.259999135 -6.933291859 -5.496377625 -5.946081471 -7.550420183 -6.340721077 -5.527434909 -5.91767543 -5.68687437 -6.463905096 -5.298765304 -5.256031552 -6.611801291 -6.275827174 -6.170100302 -6.66495025 -6.149609777 -6.718773228 -5.268313273 -5.457981665 -6.894438612 -6.885838446 -7.544911829 -6.056558975 -7.498449702 -6.137929574 -5.912417743 -5.44031583 -6.028055268 -6.034096528 -6.306318147 -6.598591269 -5.603602758 -5.921148895 -6.469269583 -7.877491596 Acetylcarnitine 4.041871348 2.485005972 1.245462412 -0.055160669 3.156497391 4.751057091 1.906331608 2.851901169 3.851577493 3.167873269 2.304443966 3.634372269 2.660750842 0.850879604 1.403251183 3.604009077 2.693788481 3.445139558 3.292296212 2.910967794 3.34142425 3.689474867 2.855820999 3.616503166 4.521883866 3.729869271 2.700430645 2.364855235 3.364629016 1.887323204 3.158925075 2.478389434 2.289038324 3.319184956 3.734541211 3.993682575 2.545079357 3.963148264 3.855336814 4.264272289 3.429135822 3.860281603 4.476005065 3.74083175 4.377758199 4.651702024 5.907153638 5.88151657 2.707186503 3.770975176 5.397107305 5.110544385 4.061752471 1.584487977 3.562949465 4.466253433 3.77256768 4.575620528 4.839174729 4.476309464 4.369785165 4.628967543 5.202322699 5.153381759 4.678929992 4.212524962 3.665593281 4.107588129 2.213781701 2.380370106 3.762619983 4.641312279 3.195476856 3.474812139 4.040192043 4.413255499 4.432221015 3.875562604 4.569916985 4.305316224 4.664792994 4.424925942 4.753376348 5.247856784 4.600075842 4.009696821 3.654541123 4.009608841 2.843247354 3.694364615 2.96853231 4.062750092 N-Acetyl Methionine -10.0011698 -9.924596649 -5.116089314 -4.419229841 -8.493414611 -9.894106246 -11.9937999 -9.66403797 -11.71831437 -11.80983006 -9.741112027 -10.40338583 -11.95704477 -12.15169087 -12.57635588 -11.87857869 -13.85814415 -12.47688618 -11.48681986 -11.25167567 -11.14466675 -14.63098487 -13.85238631 -11.79980155 -11.71328495 -12.16963498 -13.45488412 -12.34878054 -11.82079966 -12.24184939 -13.56408431 -11.36616967 -13.90684177 -8.058827838 -11.81807984 -13.70474165 -11.82196036 -12.1709458 -13.7223738 -11.49041477 -14.2824894 -12.52718694 -11.57375011 -9.561167275 -11.82185573 -14.26487129 -12.25744296 -12.04516911 -9.819007995 -8.594027439 -12.88839309 -13.15563382 -13.08108048 -11.84134297 -13.52301119 -10.36023635 -12.46698794 -12.69151182 -11.63247048 -13.06758529 -14.30381882 -14.07037514 -13.62994056 -13.58325446 -12.14278788 -11.76344173 -8.937150292 -9.744224055 -8.703710778 -7.543980729 -10.97791153 -10.56425109 -11.25103596 -9.840035878 -12.74496022 -13.28093435 -14.48886144 -13.59539402 -14.46858926 -12.69122506 -13.14169185 -12.05139624 -14.44455195 -11.67221686 -13.28577827 -13.52088059 -13.41220604 -13.63026831 -9.249533552 -9.26252981 -11.6294542 -12.64876574 Methyl alanine 1.786755582 2.31744191 2.779043094 3.765563953 2.259974047 2.907083841 0.657623964 2.508295369 1.763224353 1.594041382 1.888967456 1.809483529 1.359297414 1.132211625 0.275936251 1.986154697 1.003393278 1.864994645 1.508964348 1.934629516 1.955621886 2.452762117 0.820128813 1.584785346 2.170731078 1.428225926 1.136795405 0.841147408 1.50410348 0.742823558 1.692777861 1.801205608 -0.65212502 2.263421947 1.70703127 1.586406029 0.981637035 2.174623168 1.221971424 2.166494505 0.984810059 1.837160886 2.392169074 2.140201214 1.727938346 1.574511417 0.038163201 3.018514418 0.308133878 3.22734563 2.239773883 1.590728843 1.329186905 0.578630216 0.384273693 1.78260458 1.223974204 1.914794808 2.310858616 1.496460406 -0.191126745 1.470996483 1.518954066 1.63735527 1.609333527 1.265647712 3.219817721 2.841912996 2.031214867 2.762152617 1.933948797 2.793887346 1.905958914 1.641350055 1.573551326 2.048678509 0.583567536 -0.358241374 2.025118197 1.270958755 0.40854635 0.865113663 0.965227589 1.70862598 0.694561505 2.412645263 1.079144802 1.603512911 3.267390027 2.875311125 1.694789251 1.721766573 N-Acetyl Lysine -3.218487953 -1.083838562 -0.304919541 -0.17805911 -3.049383394 -2.043781066 -4.319048665 -2.982989275 -2.959123244 -2.804006368 -6.046701837 -2.7676452 -5.015008317 -2.640894088 -4.910618034 -2.748177595 -4.989794758 -3.843655086 -3.620471759 -3.376442887 -6.064046655 -2.053567748 -3.619608376 -2.757214156 -3.33391395 -1.769751586 -5.156304864 -5.345314357 -3.842585554 -2.944890919 -3.184841341 -3.003849758 -5.52534849 -2.679636046 -5.269689224 -1.896661088 -4.597171331 -2.327186544 -2.067989692 -2.473588266 -5.234598661 -5.545808728 -2.105041877 -3.633848195 -3.892665617 -2.775205121 -5.155530669 -2.965967337 -1.67498752 -2.780975105 -3.285254816 -4.558755186 -2.746266275 -1.972037779 -6.052662714 -3.962926449 -4.087896415 -1.820332303 -3.520638172 -3.72031235 -5.220470397 -4.64129372 -3.466069334 -1.875989561 -5.07362286 -4.187617658 -2.570841025 -2.843088989 -4.750107221 -2.294277868 -4.064797745 -3.280033171 -3.900587705 -3.455196195 -3.902954014 -4.144762466 -4.933868757 -4.744965612 -2.996336177 -4.540245729 -5.487364533 -4.900859673 -5.583989368 -3.6069416 -6.042964934 -1.150159913 -5.845153243 -2.747468469 -2.429996921 -1.594269757 -3.418121344 -2.334228676 3-Hydroxykynurenine -10.39008864 -11.95276163 -10.40151133 -7.815176804 -11.21190499 -9.75130209 -13.36080905 -11.70695548 -11.12223841 -10.21371469 -12.37864625 -11.87085775 -12.25216136 -12.22848523 -14.00013807 -12.35836898 -12.20344058 -12.32812874 -12.43933545 -13.0747179 -11.2578184 -12.84940839 -12.58798636 -12.0543276 -7.355493593 -7.377383229 -14.97203124 -12.60303532 -11.54595302 -15.03250949 -12.78421013 -11.29762877 -11.81637018 -10.54142364 -12.14157888 -14.13732735 -10.25310673 -11.00374647 -11.76930801 -13.29071033 -10.15733427 -12.26896079 -12.79540628 -9.865460522 -12.22828744 -12.83583892 -9.118809245 -11.7689866 -10.04326268 -9.014808921 -11.43600549 -14.58517856 -11.09910189 -12.1027946 -13.46976917 -13.4168493 -12.49875265 -9.773684232 -10.37033547 -11.3763641 -12.18805413 -12.34314108 -12.60282871 -10.52870907 -13.32166936 -11.22211678 -8.780339116 -9.097603242 -10.89099977 -9.810443076 -9.619559788 -9.116435088 -11.41825294 -11.10297928 -10.81561477 -10.86203978 -13.62949494 -9.982714246 -14.02970502 -12.54961639 -10.13283352 -10.54354659 -11.66445911 -9.710171067 -12.39217899 -12.9832238 -13.16727105 -11.61072812 -7.890973858 -7.623068891 -12.52157923 -14.40414337 Octanoylcarnitine -0.834658163 -1.400858952 -3.934747706 -3.782504076 -1.053841873 0.265246071 -2.771455095 -4.83300608 -1.07784429 -1.963547456 -1.43204477 -0.910444041 -2.519766432 -2.347012407 -1.517354633 -1.706581686 -2.088394003 -1.611568982 -1.545191105 -0.556239108 -2.477787409 -2.237955698 -1.050559474 -0.473805681 -1.504098931 -1.529393144 -3.14901745 -0.603804451 -2.501232833 -3.692715522 -2.198636209 -0.904906404 -4.0908335 -2.229506794 -2.599341916 -2.507865639 -1.318271653 -0.325168077 -3.744796918 -2.497199597 -1.724314605 -3.601450776 -2.224241109 -4.032962888 -1.527010425 -2.642955945 -3.989263988 -2.389985697 -5.749975221 -4.935797037 -1.85023545 -2.270753204 -3.131779016 -5.514533653 -3.191974731 -2.436096714 -4.182867159 -2.979481478 -1.954071607 -2.883287939 -4.714405381 -3.254624104 -3.495058636 -3.444804124 -2.150734345 -2.994054027 -4.095825457 -3.828131589 -5.219149296 -4.027949257 -5.112722097 -4.351668576 -2.707653549 -2.155548464 -3.783444319 -2.032807488 -2.730787807 -3.291211614 -2.630682797 -2.226775325 -2.986839728 -2.791659506 -2.648857935 -0.353695563 -4.962610373 -4.527713914 -3.236054163 -2.765816823 -4.680274995 -5.235232878 -2.252019668 -1.542244585 Butyrylcarnitine 2.6531328 3.115704917 -0.721733255 -0.262301272 2.517200135 3.199192101 0.889269213 1.463466806 2.930798117 2.400312407 1.948662148 1.806406171 2.523816753 0.943839751 2.996440056 3.563701396 1.710391279 2.749985239 2.08945108 2.138282546 1.920453827 1.8639207 3.370912232 4.670321026 3.329381283 2.562872188 1.534755635 1.850425413 2.662889154 1.192494343 3.770225514 2.658780293 -0.093083153 3.080125977 3.139680656 3.194509631 1.557693273 3.321070588 2.757311229 2.479494298 1.514799462 1.499649794 4.180704136 2.002048567 2.391158142 2.033060177 0.566654253 1.661752981 1.329149769 2.566685273 1.960470622 2.151298129 4.112732751 0.689203557 1.177487257 2.598812977 1.730897113 2.402438018 1.345290906 2.561668907 -0.744981609 0.40755165 1.198487622 3.442625148 0.908367759 0.541031922 3.247613699 2.838398675 1.739713944 2.987785112 2.174719143 2.768423402 3.905053019 3.774381783 2.574389664 3.235895844 2.035446809 0.874380947 3.632515937 2.139083365 1.505358927 2.406904539 1.433347288 2.662916492 -0.872360226 1.107044399 2.214323745 2.120450716 1.598057426 1.670964697 1.686061336 2.874418001 1-Methylnicotinamide -5.650478764 -5.021686463 -4.023053514 -3.604215166 -6.313519888 -4.758201354 -6.862523755 -4.982234396 -3.451379133 -6.686500082 -6.785553813 -6.249196164 -7.702942043 -7.247522346 -8.654202198 -6.849512567 -6.803271104 -5.405323386 -6.298611495 -5.828389312 -5.68915845 -4.094617225 -6.149867278 -5.552242515 -3.811617619 -5.754404165 -8.012324945 -7.07615285 -6.112716371 -7.239053472 -7.024413377 -7.259547249 -7.040472688 -4.692855763 -7.304695943 -6.346733915 -7.683015822 -5.655165611 -7.499512274 -5.820211266 -7.316236313 -8.068112409 -6.818167247 -5.126135932 -6.307773944 -6.468935899 -6.023244938 -6.274854759 -7.59750916 -4.956191519 -5.236460208 -6.408002914 -6.999923074 -8.432306064 -8.516247492 -7.427736005 -8.212263807 -8.03850775 -5.78483755 -7.945461284 -6.508881136 -6.503820041 -6.041012678 -5.192927083 -6.990778916 -6.559217455 -7.016998863 -6.739486136 -6.169802081 -5.013993607 -7.16566647 -5.122495022 -7.654207223 -6.640693393 -7.447639308 -5.055566093 -6.655227195 -6.165837272 -5.115648335 -6.016313422 -7.91816033 -6.881582481 -7.427397966 -6.128005202 -8.704723249 -5.521244214 -8.460026586 -6.005252162 -5.074624498 -5.023507265 -4.728868619 -6.555635282 4-Acetamidobutanoate -7.582127674 -8.595491153 -7.131690472 -6.25741139 -6.635090456 -7.542863365 -6.792920337 -6.030863499 -6.348100682 -7.297157469 -7.486563357 -7.542513901 -7.283521991 -8.854863303 -8.835289825 -7.263030861 -8.044000061 -7.618346324 -6.761036229 -6.817763099 -5.896232442 -6.456182963 -7.461904648 -7.520223153 -6.315370255 -5.982422985 -8.690030265 -8.460572901 -7.613060848 -8.069438861 -7.474521406 -7.830053072 -8.877586247 -7.004898197 -8.17767301 -8.88741 -7.497967258 -7.914017219 -8.403554192 -7.453905111 -8.437940541 -7.419915267 -8.298067641 -7.344818389 -7.875076892 -8.331424254 -6.959119628 -6.937454076 -9.822137971 -7.000871575 -7.100480117 -7.579577902 -8.160655755 -8.985055821 -8.493153168 -7.886792696 -9.087051145 -9.136773245 -5.892473561 -7.757235909 -8.413909042 -8.653066275 -7.463495075 -7.697397561 -7.283770167 -9.025538053 -7.721124941 -7.821892649 -7.965224772 -6.970868749 -7.396360663 -6.356732974 -8.876151655 -7.927328794 -7.282210703 -8.641934927 -7.999839936 -7.639638599 -8.478037721 -9.340413218 -7.400632585 -8.597892823 -7.483431621 -7.5046255 -8.182076994 -8.759727698 -9.661813355 -9.001631037 -6.764982329 -5.847924954 -5.8551173 -6.430676385 Argininosuccinate -7.447491345 -7.760296898 -8.075267012 -8.200531648 -8.644826315 -9.32874774 -9.534838448 -9.575169904 -8.770781787 -10.08474914 -7.838336467 -9.066039068 -9.569980481 -9.882381291 -10.14642197 -9.447664882 -9.595606038 -9.288271096 -8.68842404 -7.720760946 -8.272212754 -12.23469855 -10.76917294 -10.94191252 -8.715740601 -9.134494 -9.434139336 -9.553874736 -9.757203853 -10.67803082 -10.52589001 -9.607387697 -10.41840619 -10.37341765 -10.57545079 -13.57609949 -10.22296933 -10.21280202 -9.862307749 -10.246615 -9.931550216 -11.32248267 -10.45250618 -9.651033549 -10.25582121 -12.67550361 -14.68915921 -13.7541896 -10.82886802 -10.25168369 -13.58825768 -12.08991887 -10.52526433 -10.39420075 -12.33702545 -11.88549727 -11.28372 -12.9786745 -11.12779577 -11.86236015 -12.53982389 -11.1811034 -11.7501498 -11.84022711 -9.734757631 -11.88594873 -9.876122008 -9.924149624 -8.777409612 -9.155844209 -12.35608243 -12.18742141 -11.20370838 -11.16802826 -10.76573586 -10.11975058 -12.24305121 -10.97155679 -9.925093373 -10.34585682 -11.66633967 -10.58823778 -11.55635457 -13.40404374 -10.35018737 -15.54096483 -10.67042059 -10.36606336 -8.707164128 -9.056933661 -8.699157628 -10.10859558 S-ribosyl-L-homocysteine -8.254901461 -8.066462333 -5.389213371 -5.436332308 -11.07121961 -9.191786795 -10.3914192 -8.679484956 -8.919794102 -8.616285573 -9.714759285 -7.583183216 -9.939191991 -8.924305166 -9.664799857 -8.36577146 -9.961726058 -9.808811261 -8.040977529 -7.352293693 -9.207910888 -9.17861598 -10.26851717 -9.303983462 -7.461875 -7.275253977 -10.09163557 -10.67508609 -8.615092961 -9.426520456 -8.293678786 -9.112323697 -10.53343621 -8.692186389 -9.799803525 -11.06357901 -9.171851005 -9.120967781 -10.39377317 -10.02781286 -9.205540224 -10.13474484 -9.44743697 -7.521222265 -9.331153961 -8.972190834 -10.33439217 -9.116707105 -9.563437108 -6.304173436 -9.33797154 -10.79502767 -9.42809956 -10.63236049 -11.01376303 -10.4291509 -9.816511569 -8.953139408 -9.773639343 -10.03982718 -12.57322109 -12.3346224 -9.331266348 -9.634948709 -10.16719474 -9.96972962 -5.708598325 -5.79261554 -8.705818612 -7.935690348 -7.006030307 -6.284385785 -8.914008027 -8.620870099 -9.304511701 -9.446335751 -10.04453244 -9.475119934 -9.838132009 -9.776285261 -9.598387185 -9.480518736 -8.784469971 -8.023690509 -10.62058516 -9.716139888 -10.70740377 -9.174247317 -6.452790276 -5.672321838 -9.285296159 -9.280164389 Dimethylarginine -2.657438354 -2.275911943 2.298547607 2.976945093 -2.135811799 -4.584439355 -5.143506626 -2.517562792 -4.317778939 -4.390668651 -1.846135203 -2.873522075 -1.473998161 -4.028549501 -1.878932766 -0.310712667 -5.335942017 -3.880003136 -4.204154568 -3.70952811 -1.636995147 -3.603044613 -4.813679275 -3.139146548 -4.373980286 -3.126633498 -2.672694704 -2.028893607 -1.889094872 -4.675407734 -0.674281736 -2.252087437 -4.965974949 -1.255051228 -1.921648585 -4.102879466 -2.137182543 -4.060930333 -3.970755852 -1.081218107 -5.057470294 -1.626582398 -3.320581329 -1.751967118 -4.135207062 -4.307516269 -4.900475012 -3.618941004 -1.654304956 -0.354460205 -4.020675905 -3.923309518 -4.784015594 -2.185096691 -1.029341184 -1.629789934 -1.194904318 -3.578895594 -3.931156615 -3.550986906 -6.450468857 -1.776946962 -4.041830281 -3.132957522 -1.205112149 -2.94707976 0.040187812 -0.500365961 -1.875896286 -0.152331221 -1.832480609 -0.352689068 -4.637806615 -4.443516256 -0.43620713 -4.348118847 -4.861293677 -5.043487096 -3.943825555 -4.571266377 -5.262166911 -1.785120939 -1.641783526 -4.687031339 -5.918199798 -2.632039158 -1.556867985 -3.842866034 -1.605115195 -0.38699166 -3.979919071 -3.912887848 Glutamyl alanine -2.341939984 -1.749914364 0.571774503 0.579267414 -1.647129762 -1.523349071 -2.580625705 -1.765904572 -1.713041139 -2.962355977 -2.964969786 -2.322809675 -2.883550968 -2.175510772 -3.940188711 -2.750332042 -3.876082214 -3.224495369 -2.988577305 -2.141273746 -2.482539132 -3.680784482 -3.188128938 -2.483471917 -1.897147537 -3.639598458 -3.726390617 -4.328591067 -2.80655396 -3.706947468 -2.845870528 -2.435279034 -3.207243961 -1.326984884 -3.724997376 -2.15615429 -4.188236611 -3.614255325 -3.556865004 -4.22908542 -3.874521305 -4.264247996 -3.338128011 -2.382968947 -4.443605344 -4.857876449 -3.204261391 -3.491706394 -4.14187856 -2.239449644 -3.398647538 -3.751918364 -3.606988556 -3.805667155 -5.019609849 -4.192283294 -4.888894724 -3.633073887 -4.619547555 -3.957929284 -4.302738836 -4.212289635 -4.097054102 -2.721708362 -3.550128765 -3.807557114 -2.190134852 -2.146944683 -1.265603313 -2.097669173 -1.671833016 -1.429766825 -3.059821976 -4.091560613 -3.511324876 -3.128657866 -4.779996437 -3.653988428 -3.531274293 -4.230944142 -3.346272065 -3.402822217 -3.5104951 -3.19442627 -3.277576982 -2.990346142 -5.268812781 -3.348931342 -0.705688972 -1.152080355 -2.806205653 -2.827076236 5-Aminoimidazole-4-carboxamide ribotide -9.675616838 -8.813198582 -9.545474718 -9.346884032 -10.40651011 -9.779256151 -13.12356778 -11.39305866 -8.2927462 -10.35243553 -12.05866642 -9.832928298 -11.05701377 -10.94021767 -10.43566975 -9.813026002 -9.333546995 -10.53570482 -9.904233466 -9.893793895 -9.760166838 -10.30786496 -10.2317999 -8.775015208 -8.131392667 -10.01658056 -11.21170165 -10.67793044 -9.598222404 -10.40932767 -10.88633144 -11.18989594 -9.950218558 -8.639482497 -11.32702447 -11.73686585 -10.80904276 -10.56221691 -13.21482416 -12.08294552 -11.94085939 -12.171616 -11.14169108 -12.03251749 -10.869331 -9.07995046 -7.127520471 -10.24633025 -12.35479293 -10.30198682 -10.00173871 -11.06562595 -10.61497096 -10.60656102 -11.4043667 -8.284070722 -11.75154606 -10.95948093 -9.633241359 -11.91429629 -10.435564 -11.68364919 -11.21417017 -10.1690477 -13.88760704 -11.34674031 -10.12766077 -10.15364795 -10.818759 -10.97974421 -11.45044722 -10.68670798 -9.394293937 -11.18218787 -9.698281996 -9.445336539 -10.70401392 -10.35128934 -8.823579372 -10.11822507 -8.672526347 -11.18230708 -10.39985636 -11.69992315 -11.00043323 -9.707838291 -13.28194965 -10.00527114 -9.940154907 -9.608496917 -9.139793197 -10.64044377 Ergothioneine -2.163879062 -1.614825037 -2.355048575 -1.632474034 -1.20892814 0.729402004 -2.548726945 -1.456425163 0.351185401 -0.023414167 -3.122693884 -2.650898281 -2.829642671 -2.058526613 -3.456626617 0.352651034 -3.143762939 -0.765656931 -1.210989059 -0.830967834 -2.611724382 1.457845622 -2.006926551 0.24768275 1.385698527 -0.702378118 -4.708414706 -3.733562014 -2.375948181 -3.289321378 0.330723397 -1.324698058 -3.821842031 -1.948783818 -2.254193487 -1.124439137 -3.149200537 -1.767373982 -4.167535104 -3.890263626 -3.374225795 -3.620386351 -0.448439992 -2.183751773 -1.466551228 -1.832176158 -3.868501552 -2.411919871 -4.133053964 -1.524879848 -0.716168971 -1.480469689 -3.249858432 -3.898673968 -4.147687538 -2.078160212 -2.284624949 -0.863780693 -1.826173901 -3.244842969 -4.923688647 -4.347290253 -2.377826439 -2.026490027 -3.40321285 -3.012038143 -0.393821739 -1.347390222 -3.824441345 -1.975542874 -2.271117044 -2.151594793 -1.741023007 -1.100645696 -2.431878976 -2.699544513 -4.143672501 -4.349137749 -2.758525211 -3.377182002 -3.591725051 -2.80697215 -3.649959625 -1.048327963 -5.042589572 -2.496198889 -4.086100985 -3.394319367 0.3763079 0.325712678 -3.785021333 -2.794776111 5-Hydroxyindoleacetate -7.390937536 -9.041371353 -7.245981071 -7.303996744 -6.994035558 -7.740881048 -9.744331001 -6.934497971 -7.38988328 -9.016711616 -9.137600705 -7.777061394 -10.68023419 -10.24398466 -12.35471093 -10.25686571 -10.53451576 -9.557680621 -9.027748002 -8.247002546 -7.812087871 -9.432854431 -10.35529656 -8.409517348 -7.9115491 -8.476638244 -4.341736248 -3.38832359 -9.131650957 -10.8545382 -10.6355799 -9.379391663 -11.97309568 -10.60472355 -11.94263229 -8.92460565 -11.98888487 -13.73321375 -13.42161973 -11.1196903 -10.92361846 -11.7994147 -9.294194632 -9.407623193 -12.18839471 -12.47272278 -12.93950022 -11.80665702 -8.001733233 -9.473824929 -10.22470164 -10.66403398 -10.98766019 -9.457117211 -11.27679743 -10.86029264 -11.49234351 -10.83766219 -11.32168295 -11.57626322 -13.98638277 -13.75249388 -11.63974817 -11.34013059 -11.3555787 -11.93079602 -8.090038336 -10.21254164 -8.944197717 -7.708154018 -11.67510702 -8.428189538 -9.745469566 -10.90408088 -8.728406799 -9.762237455 -11.12945864 -10.84160147 -8.625275343 -8.865030057 -10.53481728 -10.01799616 -10.73153882 -9.403212168 -10.59204358 -10.31664753 -10.5149402 -11.12754756 -7.994692191 -8.372208269 -7.812848135 -9.454651276 D-Glucosamine 1-phosphate -7.964139697 -7.621302081 -7.617837746 -7.116707763 -6.861243463 -6.88580952 -8.31756054 -7.534867519 -6.868679187 -8.632106684 -7.844877792 -7.79728683 -7.92508996 -7.802487303 -8.533452558 -7.632070519 -8.322868772 -7.755402917 -8.232036105 -7.240601621 -7.234313223 -7.080778701 -8.256196551 -7.673187723 -6.461359798 -6.720419072 -7.683800757 -8.377969836 -7.151752546 -8.033796023 -7.729583449 -7.630428391 -8.786189918 -7.570847143 -7.853157121 -8.071991247 -7.887650688 -7.222347069 -7.720881719 -7.635919373 -8.069142116 -7.792415857 -7.558640343 -7.469837098 -7.870825125 -7.431691043 -7.554231498 -6.900275403 -7.571033466 -7.416774904 -7.760359699 -7.775687491 -7.996253773 -7.571987871 -8.33357303 -8.075655692 -7.967669824 -7.853322535 -7.201696296 -8.063857026 -8.349743079 -7.877509077 -7.484992221 -8.396866499 -8.775070785 -8.343569051 -8.001077619 -7.301687912 -7.75656397 -7.150996473 -8.118506504 -8.555068038 -8.025283453 -7.265999186 -7.672201459 -7.567798419 -7.89823384 -8.135229881 -8.576630078 -7.87426408 -8.156917787 -8.571181354 -7.809528158 -8.061632798 -8.105792295 -7.354144782 -8.422001549 -7.452505796 -6.275109408 -6.505630948 -7.795699804 -7.793829623 Myristoleic acid 0.330930858 0.627817562 0.467501098 0.821308133 -1.499939177 -1.130951721 -0.748441015 -0.34323927 -0.594481937 -0.482278656 -1.150728304 -0.877624249 0.496943871 1.144424581 0.42444795 1.112871602 0.530972209 1.080305447 0.212645045 0.702579623 -0.488788572 -0.514111315 -0.931066447 -0.537611703 0.42914071 -0.323688409 0.783635174 0.886008812 0.924311068 -0.601709673 0.423062573 0.995759542 -1.28647748 -0.314621669 0.321647881 0.403845863 -0.517936302 -0.643054855 0.016859848 0.494371331 0.372678971 -0.087525012 -0.651425822 -0.846914182 0.830303805 1.22895591 0.206548602 0.448618891 0.153035512 -1.873674673 -0.555203849 -0.157028074 -1.199996594 -0.957793468 0.263581023 0.847141212 0.732519027 0.484550771 1.460493778 0.514685409 -0.734654023 -0.595116424 0.521511765 0.075825441 -0.25680342 -0.641181792 -0.300642293 -0.108913251 0.661473091 1.359571433 -0.207088186 -0.184075812 0.339067833 0.638921448 -1.326750181 -0.538656831 0.163402382 0.51742161 1.219251138 0.832612488 -0.503187777 0.317926763 -0.199821102 -0.268881114 -0.724227673 0.121377033 0.423537451 0.979869568 0.542870386 -0.088580156 -0.775538706 0.301751277 Aspartame -6.772402956 -6.026491052 -3.661162957 -3.727075863 -6.099786173 -5.181724977 -6.304925037 -5.194767012 -4.061472646 -6.492949015 -6.737206304 -5.974897655 -7.298297505 -7.277669926 -8.386001158 -5.885655468 -6.977723139 -6.584264725 -6.641336686 -6.073826837 -6.598916081 -7.459404833 -7.441453206 -6.989117077 -4.503649236 -5.667098248 -6.708953702 -6.68892873 -6.222181291 -7.336218733 -5.407548028 -5.254235864 -8.115984861 -6.347252507 -7.158625249 -7.098254924 -8.811426197 -6.826685084 -7.730257674 -6.924288535 -7.293520743 -8.484142283 -6.255998173 -6.926375003 -6.91521177 -6.740482333 -8.24814522 -6.166806239 -7.121250698 -5.705314829 -6.904990312 -7.247945746 -5.912676365 -7.458103409 -7.483589108 -6.856941964 -7.3793403 -6.648568593 -5.630737516 -7.557308692 -8.119842823 -7.437349405 -6.587858592 -5.414608727 -6.363959485 -7.106303602 -6.06940547 -6.090748294 -6.23039991 -5.03343525 -7.667787834 -7.305516819 -5.710122178 -6.109870586 -6.309078916 -6.139327976 -7.998895455 -7.765334762 -6.811806892 -7.683632271 -8.006236766 -8.000916895 -7.626796392 -6.319441252 -6.852065466 -6.320756042 -7.281625342 -7.015137914 -4.94900493 -5.671258013 -6.258929236 -5.887377116 N-Acetylaspartylglutamate -5.920240963 -6.064957872 -8.858845846 -7.823000283 -6.303846902 -6.249000805 -8.244092641 -7.170557409 -6.229792452 -6.797388233 -8.473184125 -8.192070037 -7.777354514 -7.996266969 -8.653995177 -9.339033489 -9.554708007 -7.187011198 -6.639603554 -5.684614759 -7.495043618 -8.775061049 -7.384447353 -7.579148309 -5.890719538 -6.325501219 -8.729829288 -7.665930911 -6.511934184 -8.992081849 -9.685368225 -6.885153266 -7.285661673 -5.461940737 -7.228265679 -7.065902489 -8.102570399 -8.395688804 -8.78014414 -9.47073496 -8.155397849 -7.380984436 -7.060164573 -8.388172795 -7.177555703 -8.576316186 -9.244596912 -7.769544454 -7.433384631 -6.756257922 -6.862525003 -7.872044363 -9.617854912 -9.462283265 -8.599368712 -9.27625583 -8.758835317 -7.506070687 -9.134601591 -8.795771395 -7.130963854 -7.778150188 -10.05839857 -8.381930131 -8.170364644 -9.671250193 -6.330121763 -6.80678054 -7.377786263 -8.518017944 -9.600415991 -8.749508516 -5.699926001 -7.184313948 -7.375555319 -9.48636861 -8.998796072 -8.336479319 -6.20238574 -9.155725583 -9.410391824 -9.43262611 -9.10937724 -8.341295597 -8.955623337 -8.655239953 -10.30659307 -7.636194105 -6.79333854 -4.631299742 -7.360400141 -4.45907545 Purine -8.399667619 -8.067800951 -5.572676133 -5.302521956 -7.562635535 -7.72071377 -8.831170954 -7.414770221 -7.376703906 -8.888299146 -8.34508949 -8.521259283 -8.844657532 -8.6102092 -10.79387433 -8.355798228 -10.01953482 -8.687916384 -8.772265354 -8.430714499 -7.353151717 -9.647096164 -9.946370338 -8.366792763 -7.694545419 -8.605024639 -9.317176048 -9.265895751 -8.977122199 -9.404620665 -8.646684085 -8.939518334 -9.712197994 -7.262308939 -8.449627671 -9.110465394 -10.55030138 -9.855239757 -9.196459813 -8.60385888 -10.11532218 -9.483030869 -8.700084612 -6.726968324 -9.983912488 -10.45988183 -10.32393544 -9.127631268 -7.490128857 -5.645971238 -9.120018789 -9.714131879 -9.290739853 -8.568051457 -10.57773019 -9.871673531 -9.588013157 -9.634928295 -9.475620317 -9.834533562 -10.47158466 -10.07822622 -8.617047319 -8.825557421 -7.999634877 -10.62665387 -6.098429111 -6.243809611 -6.422199345 -6.229385875 -7.399067275 -6.920274928 -9.109779497 -10.1806077 -7.337734114 -8.427221448 -9.752621844 -9.68528312 -8.66536222 -9.183414391 -10.09715087 -8.478834722 -8.707461993 -9.56379421 -8.865281085 -8.534134126 -10.04004364 -8.881221684 -5.355968258 -5.745894556 -8.428867775 -8.822908235 Nonadecanoic acid -6.086264926 -5.995457234 -4.918450404 -3.820130314 -6.066434121 -5.989118763 -9.452585298 -5.606468607 -8.065817366 -6.897936565 -5.604454953 -5.632981729 -7.25062359 -8.14592348 -7.330191446 -6.181945231 -7.034356341 -5.746113943 -7.235480927 -6.344646391 -6.143012404 -7.629588309 -6.532221673 -10.86039072 -6.445288067 -6.208033888 -6.566325347 -5.367210698 -7.569403225 -6.98408662 -7.679078693 -7.795283863 -8.151396618 -7.242676599 -8.746857638 -8.84611639 -7.636685416 -7.057575281 -8.221560495 -8.411580679 -8.024924765 -7.765334088 -7.252540229 -9.428455096 -7.982102818 -6.43727365 -7.235036885 -6.931511473 -9.969523007 -6.202128645 -7.152074781 -9.103731208 -7.442527227 -7.858067744 -8.064418022 -7.600239934 -7.531478909 -7.33203865 -5.977865052 -7.46856322 -8.099222335 -7.484192387 -9.441026773 -7.710814476 -7.373663999 -9.112121995 -6.411285133 -6.739959229 -8.128336407 -6.782517953 -8.378398344 -8.226216658 -7.346496426 -7.797759508 -6.949864915 -7.440599712 -7.680868582 -8.095978642 -7.948446424 -8.558154294 -8.443739751 -9.080854206 -8.555598811 -9.597069126 -8.743529794 -7.057073732 -8.712859023 -7.904541313 -5.661450671 -5.907004959 -6.155987932 -6.122585484 1-Methyl tryptophan -7.318941796 -8.303310401 -6.593384703 -6.504655794 -6.190545345 -6.539738561 -8.742429203 -7.871807714 -6.971080437 -8.084144512 -8.294393726 -7.061392703 -8.578120456 -9.543572818 -9.096525798 -8.493000268 -9.089710115 -8.421129843 -8.254091748 -8.026759364 -7.848292666 -8.285405508 -8.486064093 -8.683145307 -6.692730137 -8.543606666 -8.681542134 -9.972212815 -8.297969218 -9.08394627 -8.909380742 -8.662749028 -8.310379646 -6.609239029 -7.968165199 -8.33267731 -8.579455851 -8.019657696 -7.86225292 -7.710479669 -8.802709133 -9.097091131 -8.099432342 -9.209926426 -7.82283867 -8.058730654 -8.572295448 -7.535930338 -5.819761922 -7.947956359 -7.403408029 -8.030785654 -7.667972013 -10.60387193 -8.995681178 -7.866668815 -8.757489789 -7.604918587 -8.213392627 -8.774897313 -7.798614037 -7.592509188 -8.39586633 -7.836687099 -8.073014076 -8.274699763 -8.456391756 -8.720584791 -8.379093814 -8.985721022 -8.41224528 -9.032978489 -7.492964552 -7.805730009 -7.788408485 -7.62058302 -8.523756232 -7.81711495 -7.40878215 -8.033837064 -9.565371501 -9.830864342 -8.71073013 -6.869701371 -8.321475351 -7.212688373 -8.835788647 -7.774291549 -7.387481679 -7.117541893 -7.45580034 -8.13563893 7-methylguanosine -8.706722438 -5.838704023 -8.673838485 -6.805820063 -9.472960289 -5.843755407 -10.63578553 -7.305954373 -7.972655432 -8.388259662 -11.65105644 -7.674487417 -11.00206601 -8.681667457 -11.80486402 -10.93085597 -11.66199442 -9.735604366 -9.160151247 -8.435432566 -9.26932237 -7.567389228 -10.08757502 -7.591573957 -7.861578394 -7.913266452 -11.22918908 -12.31296712 -11.3577262 -12.27439809 -10.42549856 -9.635776729 -11.98656041 -9.523514271 -10.38731525 -8.729717882 -11.7379505 -8.209546909 -9.604143174 -10.49230311 -10.62642212 -10.87570544 -6.778836734 -10.84983117 -10.39369959 -11.52229144 -10.78450708 -7.763234741 -9.353175012 -8.826134155 -10.82977554 -9.633162299 -8.470233824 -12.70398342 -12.36397451 -9.857750035 -12.0859651 -9.439367955 -10.24957862 -11.29989001 -11.83828413 -10.19673286 -10.18623329 -9.862227243 -11.5487685 -11.12285847 -7.441302259 -8.58012282 -10.07612704 -9.411958253 -9.498063256 -9.973444535 -9.923831929 -9.90603796 -10.4549715 -10.85097102 -10.64745532 -11.54523122 -9.141540677 -9.943432573 -12.10815786 -10.11170896 -10.93446307 -9.770230792 -10.31136812 -10.47467441 -12.29323772 -8.911497494 -8.257726597 -6.630741283 -9.012734142 -5.589112683 1-Stearoyl-sn-glycero-3-phosphocholine -1.221587591 -3.967703651 -1.90053574 0.481543247 0.877844342 1.094517268 -1.300635646 0.494659952 1.655029024 1.107704316 -0.680893699 0.788953584 1.036849663 -1.272462763 -0.949049503 1.912812168 -0.672784735 0.574758759 0.246518122 -1.341760958 0.343916528 0.240231872 -2.104106723 -3.113501691 2.879226116 2.644459971 -0.196322285 -1.135133634 1.876838631 -1.461055878 1.598058982 -1.044191786 -2.859527136 -1.214557753 0.119182801 -1.814407464 -0.755629556 -2.108149415 -0.838984097 -0.630904867 -2.244323794 -1.240856124 1.411093848 -1.633983928 -0.355084444 0.140798083 -1.95575461 0.112222776 0.215098039 0.830609672 -0.917056383 -1.179783023 -1.547310404 -0.271852579 -1.445753234 -0.652535919 -1.398238913 -0.806445321 -0.284143086 -1.188029357 -2.83427321 -0.530850416 -0.444233709 -3.272623739 -0.758351441 -2.097375328 -0.008966845 1.439606092 0.486409297 0.065415198 -1.424269481 -0.915921004 -0.762753353 -1.053945601 0.633962582 0.253969205 -1.209688868 -2.327310563 0.447778323 -0.108555298 -2.600165927 -2.970644346 -0.429142006 -1.660422648 -2.333237297 0.597585659 -1.1574188 -3.269917143 3.778385737 2.625717839 -1.088597414 0.774055146 2-Aminoheptanoic acid -8.306825208 -8.841348701 -3.68765549 -4.501035417 -7.002492802 -6.928474118 -8.210029096 -6.221393374 -6.629194565 -6.605877133 -7.709699075 -7.593284515 -7.630225787 -6.998290465 -8.158607376 -6.601692644 -8.320083362 -7.104387909 -8.015994237 -7.338695698 -7.26368965 -6.836515298 -7.873337929 -6.200603679 -6.339487615 -5.778673335 -7.562423826 -7.596245247 -7.083268093 -7.841889328 -6.850130475 -7.439587029 -8.208372709 -5.709531431 -6.81499901 -6.326328856 -6.828432623 -5.856881609 -6.838408874 -6.649913662 -7.138372904 -7.646142395 -5.622300264 -3.673055097 -6.655789236 -6.115776779 -8.459356686 -7.421993171 -6.089790296 -4.483681897 -6.348047179 -6.966308885 -7.26313972 -7.488782255 -8.062051897 -6.940106916 -7.073803053 -7.495319354 -5.437713628 -6.334403691 -7.81366939 -7.094507106 -6.282292183 -6.03198131 -6.80820377 -7.002669093 -4.796025557 -4.457059835 -5.782622079 -5.520488026 -5.374362929 -5.130879128 -6.739485679 -6.440979483 -6.297390743 -7.469299127 -7.325371433 -7.954496101 -6.622402419 -6.796100872 -8.005593445 -6.958056111 -7.118494461 -6.410818095 -7.94513016 -6.347566133 -8.561752564 -6.418512721 -4.585727773 -4.355109538 -7.352867376 -7.04248124 2-Aminooctanoic acid -4.086340122 -5.604731599 -4.849618456 -4.039987883 -4.52624778 -4.284631841 -5.356794225 -4.100718975 -4.890935792 -5.179940387 -6.038868354 -4.705940526 -5.29537267 -6.680440884 -6.125928128 -4.629975788 -5.06874123 -4.000854279 -4.305056296 -5.492806403 -5.002767666 -4.687937318 -4.636368042 -4.746726362 -3.802575942 -3.649587475 -4.870470878 -5.444039185 -5.043161752 -6.317941259 -5.066627852 -5.465681634 -4.952238668 -3.750194295 -4.532470588 -4.777424236 -4.499449682 -3.605353109 -4.557172842 -3.868626403 -5.400887864 -5.842861512 -1.664363519 -4.297572134 -4.999403377 -4.591700004 -3.059972045 -3.329534826 -6.75741903 -5.071163529 -3.588699396 -3.967257866 -4.625997064 -6.860472905 -5.025684566 -4.018061249 -5.200136116 -3.561889537 -3.549712996 -4.42277834 -4.97705171 -5.043754836 -4.423243814 -5.068146008 -4.415510406 -4.969113132 -3.697165829 -3.771954648 -5.138512541 -4.442752486 -5.222188142 -4.156433786 -4.918079183 -5.212948415 -2.294859167 -5.123533308 -4.726595121 -4.532561472 -4.173468296 -4.307381016 -4.658002434 -4.892120127 -4.602434652 -2.418898922 -4.936475678 -3.919884365 -5.730031658 -5.753480308 -4.078087522 -3.283590719 -4.917226283 -3.555025256 Aspartate-phenyalanine -6.430318487 -5.894742065 -5.186269849 -5.135098572 -6.364310161 -5.393945169 -7.477186726 -5.954173972 -4.327549605 -7.0617116 -7.053412115 -6.922634157 -8.079694162 -7.494570297 -9.212870675 -6.552549113 -7.918066067 -6.608262049 -7.698126128 -6.840951501 -7.248603185 -7.66443771 -8.178739949 -7.084921242 -5.017760722 -6.214959793 -7.223153834 -6.633228224 -6.659924315 -7.80918802 -6.285547191 -5.52942828 -8.690242716 -7.199632153 -7.869741666 -7.147769094 -9.10249743 -11.07686662 -7.680007771 -7.854923808 -7.453480259 -8.130512234 -6.121769095 -4.561236107 -7.418876492 -8.551130074 -8.973955405 -6.996306412 -5.787174733 -4.764016635 -6.791789308 -7.314689382 -6.708008343 -6.909230336 -8.518881565 -7.529645931 -7.318692953 -6.76889624 -7.062679775 -7.239151633 -8.583605577 -7.561248863 -6.820039568 -5.234246828 -6.411678956 -7.476410477 -5.620962435 -5.826155911 -5.786303727 -5.498518028 -6.473739673 -6.459600575 -5.931074355 -7.734952886 -6.0999965 -5.58537066 -7.837920863 -8.128046525 -6.37341497 -7.692091449 -7.939197783 -7.749327374 -7.448209962 -6.522416141 -7.016619069 -6.352965344 -8.266303972 -6.910963946 -3.393791466 -4.529877209 -6.403655486 -5.976032954 Deoxycarnitine -0.834233587 -3.671561493 -2.80619347 -1.787040082 0.382369354 -0.285085802 -1.95906256 -0.884498203 0.872585087 -0.916392301 -0.540250905 -0.204676505 -1.080075206 -2.979873851 -0.465501412 -1.513855948 -1.617753589 0.156172249 0.180417008 -0.899427726 -1.258026948 -1.148191496 -3.803679622 -2.592566151 -0.211469762 -0.517364967 -1.564856974 -2.373674819 0.547163257 -0.752432094 -1.665661176 -1.591115881 -4.309893403 -2.833726939 -3.705115237 -3.797796546 -4.144300572 -2.571976524 -3.584927392 -3.051323838 -4.552528836 -4.786644002 -5.571370138 -3.471906055 -3.355585756 -3.130450853 -2.724250869 -3.429595721 -5.485247537 -3.467394753 -3.431064579 -3.738531217 -4.631342668 -6.610308883 -4.587976895 -3.896753262 -4.743044616 -3.564281205 -3.520103381 -4.198230161 -4.712776159 -4.371553765 -3.937403016 -3.786740889 -4.335655358 -4.623362349 -3.056051777 -3.491376067 -2.881392934 -1.926873574 -4.644723819 -3.749953908 -4.383146453 -4.427768894 -1.228547232 -3.44649194 -4.618162724 -4.672783318 -4.703526056 -4.215344125 -4.778177565 -4.043965247 -3.683384771 -3.516626385 -4.940302758 -3.504075507 -5.168438568 -4.805883958 -2.512398263 -2.233952176 -1.598386625 0.869057236 Erythrono-1,4-lactone -5.467512984 -5.796180098 -4.847776752 -5.989546969 -4.855561097 -3.435755634 -5.625358635 -4.437044924 -5.94659515 -6.545330241 -4.333264236 -4.913529692 -4.943547844 -5.822438751 -6.435076753 -5.063486035 -5.844544949 -5.739025932 -5.215548924 -3.874670054 -4.071043551 -4.158864708 -5.814228013 -6.116307452 -4.116562735 -5.563866416 -5.147932987 -5.038767486 -4.934925485 -8.355061789 -5.241050803 -4.932566864 -7.069546334 -5.431649038 -8.74653743 -5.945293242 -6.806336376 -5.800480536 -7.209897125 -8.545225505 -7.982937921 -7.488277906 -5.782263091 -9.289592577 -8.128261553 -6.49936087 -7.219697222 -6.242614422 -5.976231495 -8.182960421 -7.239896453 -6.484616869 -7.338665341 -6.363422569 -6.721945918 -7.687850694 -8.409326344 -7.645071872 -5.831459998 -6.85327236 -7.397956416 -8.088164453 -6.952655396 -5.603205097 -5.620523936 -8.966502796 -7.840361894 -8.039766227 -6.522686025 -5.354092214 -7.112970569 -6.264756084 -8.486617754 -6.774741983 -8.646446421 -5.070140668 -8.037012393 -8.987003239 -6.577170069 -6.386890467 -7.516077079 -7.496786083 -8.793351767 -6.815564192 -7.270977361 -5.919443538 -7.589148113 -7.361001948 -4.560077932 -5.332919138 -6.015247349 -6.018656926 Heptanoyl carnitine -6.6177993 -6.288701451 -7.043676944 -2.814300834 -6.997231986 -5.096585153 -7.75716556 -5.382986006 -5.419469885 -7.242704495 -7.914179037 -5.904151385 -6.239780692 -5.832059185 -7.136192875 -5.070868546 -6.931260777 -5.90246864 -5.786288827 -5.307242802 -5.749119746 -7.024633195 -6.61556758 -6.313381001 -5.210054137 -5.60395316 -6.56613002 -7.003345432 -5.655987408 -6.677616724 -6.251779271 -6.923714607 -8.1810824 -5.592263325 -5.464516026 -5.420226171 -6.619877333 -5.62210426 -6.455359796 -5.093376074 -7.489577122 -5.118959315 -7.025237957 -5.287174401 -6.136073677 -5.654743818 -7.579711175 -4.741103401 -5.487087186 -4.965802334 -5.448772602 -6.419074255 -6.832420027 -7.029357683 -6.916626855 -5.401597317 -6.707383882 -6.351401195 -5.529317198 -6.456255007 -9.098411718 -7.804638633 -6.361935909 -5.808918201 -8.594150447 -6.458198007 -4.766567326 -4.376419769 -5.944024925 -5.427531149 -5.661969794 -4.296485495 -5.979794438 -5.49475897 -5.632767752 -5.213143412 -6.820602129 -8.390959486 -5.348322574 -8.223265171 -7.268196067 -5.962197105 -6.434462796 -6.406958025 -7.631214177 -5.011798856 -6.607693866 -7.280506004 -4.574566214 -3.881351242 -6.314009257 -6.470940007 Isovalerylcarnitine -8.06189421 -9.289970183 -3.537898428 -5.041671771 -3.035477741 -7.609191766 -5.812441299 -4.657290729 -6.037554502 -4.575031207 -4.931858719 -4.399415735 -3.417316634 -4.247386121 -3.778788396 -2.277872125 -6.07428107 -4.84593854 -4.891785944 -4.693141838 -3.670205363 -5.832707227 -4.78970233 -5.035819143 -5.892498152 -4.281863105 -4.214080036 -3.860529322 -2.954660106 -4.481898267 -2.805525202 -3.646502583 -6.344615281 -4.819126841 -4.002565105 -5.277890302 -4.10759127 -5.532622641 -4.835102742 -3.104421208 -4.668809267 -3.732906713 -3.975763181 -3.774207408 -4.664631892 -5.604188411 -5.038433046 -5.031946645 -4.605468099 -2.960896515 -4.526372385 -3.702519256 -5.349129498 -3.805293034 -3.838093877 -4.554065759 -4.627246447 -6.244642361 -3.475674324 -4.763007985 -5.910322768 -4.008835654 -4.443628327 -4.896975106 -3.1917994 -4.529244915 -4.005938681 -3.796143772 -2.264662322 -4.757376849 -5.191248805 -4.960064192 -5.361392327 -5.575486049 -2.683635355 -4.887082755 -4.780610344 -5.575435808 -5.25127236 -5.243937041 -6.501572438 -3.990767801 -3.809590727 -5.056589893 -5.58480264 -5.400266435 -3.647014581 -5.992984771 -2.717061462 -3.036989188 -7.938436834 -7.717964139 2-Methylglutarate -3.437854445 -2.694590013 -0.850646186 -1.169853551 -3.309095359 -2.782946011 -4.269701743 -3.325888038 -3.107744666 -3.285499009 -3.702455977 -4.0668987 -3.696884455 -3.000991287 -4.663931109 -3.576980791 -3.638148056 -4.022144055 -3.911630188 -3.661300441 -4.382432203 -3.09491832 -3.473758924 -2.702984117 -2.91711839 -3.040351963 -4.248492177 -3.77752831 -3.636582528 -3.736062862 -4.168070309 -3.132362825 -3.304908185 -2.489071665 -3.505803606 -2.540907874 -3.566172189 -3.333541089 -2.771430121 -3.020726374 -3.119852211 -4.011444178 -3.009874991 -2.517680061 -3.240990821 -2.665647258 -2.215114918 -1.973880842 -2.819541986 -1.541473063 -2.653936598 -3.040210021 -2.928619043 -2.406163317 -4.624751916 -2.951036505 -3.244426517 -2.394136963 -1.904391904 -3.279021766 -3.416335769 -4.241949712 -2.65335509 -2.513324236 -4.353733279 -3.500103073 -1.558996532 -1.46800712 -2.823678166 -1.697008439 -2.081220261 -1.586114457 -2.990301445 -2.701387153 -3.002648028 -3.123198282 -3.265578852 -2.580979968 -2.655395949 -3.657103481 -3.28302336 -3.13806454 -3.171049728 -2.660917194 -2.146421649 -2.208282514 -4.003519694 -2.568804181 -1.991457987 -2.132532873 -4.366411045 -3.307195556 Myristate -7.011454624 -8.187590632 -4.333510915 -4.318331294 -6.314388535 -7.330470087 -9.543327688 -8.702093371 -7.124789853 -6.902992776 -7.435989287 -7.133430305 -7.499183446 -7.195960179 -7.870293804 -6.653221139 -8.832325536 -8.121664329 -8.187222478 -8.298318435 -6.50304664 -7.954240953 -9.101755443 -9.152429581 -6.116866973 -5.843752939 -8.153286041 -8.109261282 -7.432863483 -7.978902448 -7.22995863 -7.866578948 -10.15675897 -7.213416769 -9.293581978 -9.889665352 -8.678114064 -7.956863251 -9.349907492 -8.214211229 -8.259497476 -8.612809947 -8.350214025 -6.122937639 -8.873877943 -9.481828007 -9.492457015 -8.97830054 -7.539964558 -5.375112867 -9.608725124 -9.1884827 -9.091440323 -8.74080467 -9.285396874 -11.12684785 -10.26693949 -8.449522862 -8.392188775 -9.244692802 -10.81013963 -10.98552954 -8.833377691 -10.01740078 -8.486392137 -9.536990119 -5.125612318 -5.307461382 -6.665546141 -5.99857121 -5.781769908 -5.644039298 -8.825322873 -9.96738174 -7.82111814 -8.088215004 -9.273625241 -8.604996858 -9.406045361 -9.466282099 -8.456179818 -9.013600677 -8.297469867 -8.30869538 -9.045853331 -9.620208513 -8.669359549 -9.249056861 -5.0831371 -4.252041964 -10.09850874 -9.078910135 Phenylalanine-Glutamate -6.705071946 -6.490372707 -5.449108947 -5.195326011 -5.99501832 -5.998626523 -8.341214037 -6.114705945 -7.525958319 -5.977894409 -6.198858006 -6.232065787 -8.364558725 -7.150416672 -8.375552386 -6.588510634 -9.135755458 -6.082640277 -7.929892421 -7.228779872 -6.40776135 -6.403001039 -8.68273457 -6.554332321 -6.133597016 -6.49628802 -7.257084871 -6.631430227 -7.482595918 -7.899703576 -6.149399078 -7.286333235 -11.15474575 -7.688317157 -7.119470184 -6.122897139 -7.512872611 -6.875066387 -7.971265773 -6.825129982 -7.860056644 -8.12523888 -5.209840096 -7.13908039 -6.443744318 -5.527631696 -8.395179702 -4.459831423 -5.507907141 -6.396928592 -6.186339184 -7.020923649 -7.033734651 -6.223050148 -8.730296723 -5.746520404 -7.680109301 -6.586132185 -6.432001474 -7.437950241 -9.274109613 -6.934094815 -7.153240996 -7.289746506 -8.488331444 -7.897238092 -7.065420196 -6.792043101 -7.09204418 -7.343824987 -7.011415229 -6.291151332 -6.846252346 -7.595776809 -6.357055525 -7.333269738 -8.172471316 -8.7969901 -5.175950639 -6.445237442 -8.9488827 -7.073083723 -7.10716074 -6.853879119 -8.625956037 -5.023534592 -8.044759757 -5.823833765 -5.283449418 -5.353316914 -6.575385021 -6.293342825 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Kegg ID Retention Time(min) Precursor Ion Product Ions 2-Aminoheptanoic acid 6.3 146.1176 100.1 Deoxycarnitine 6.5 146.1176 60.1/87.1 Heptanoyl carnitine 7 260.2 201.2/85 Nicotinamide adenine dinucleotide C00003 6.9 664.1164 428/136 Adenosine 5-monophosphate C00020 6.8 348.0704 136/97 S-Adenosyl-L-homocysteine C00021 6.7 385.1289 136.1/134 Glutamic acid C00025 6.2 148.0604 84/56 Glycine C00037 6.2 76.0393 30.5 Lysine C00047 6.3 147.1128 84.2/130.2 Glutathione, Reduced C00051 6.1 308.0911 76/179 Cytidine 5 -Monophosphate C00055 6.8 324.0591 112/83.6 Arginine C00062 6.3 175.119 60.2/70.1 Glutamine C00064 6.9 147.0764 130.1/84.1 Serine C00065 6.4 106.0499 88.1/60.1 Tryptophan C00078 5.8 205.1 188.1/146.1 Phenylalanine C00079 5.6 166.0963 103.1/120.1 Tyrosine C00082 6.1 182.0812 91/136.1 Malonyl-CoA C00083 5.8 854.1229 347/303/428 Urea C00086 5.6 61.0396 44 Succinyl-CoA C00091 5.9 868 428/361/259 Cysteine C00097 6.8 122.027 59/76 Uridine 5'-monophosphate C00105 6.8 325.0431 113/97 Uracil C00106 6.6 113 72/68.1 Choline C00114 5.7 105.0546 45/60.2 Putrescine C00134 7.1 89.1073 72.1/30 Myo-Inositol C00137 6.6 181.07 139.9/105.2 Guanosine monophosphate C00144 7 364.0653 152/135 Adenine C00147 6.8 136.6 119 Proline C00148 6.2 116.0706 70.1/43 Asparagine C00152 6.6 133.0608 87.1/74 Nicotinamide C00153 5.3 123.0553 80.1/78 Homocysteine C00155 6.1 136.05 90/56.1 Valine C00183 5.9 118.0863 55/72.2 Threonine C00188 6.3 120.0655 74.1/56.1 Alanine C00213 6.3 90.055 44.1 4-Methyl-2-oxopentanoate C00233 6.7 131.0703 43.06/71 Deoxycytidine monophosphate C00239 6.3 308.0642 112 Hypoxanthine C00262 5.7 137 119/55.1 Homoserine C00263 6.3 120.0655 74.1/56.1 Adenosine diphosphate ribose C00301 7.2 560.1 136.1/348.1 Spermidine C00315 7.5 146.1652 112.1/72.1 Carnitine C00318 5.6 162.1125 60.1/103 Citrulline C00327 6.5 176.103 159/70.1 Kynurenine C00328 5.7 209.0921 192/146 Glucosamine C00329 6.5 180.0866 162/72.1 4-Aminobutyrate C00334 5.6 104.0706 44.1/69 3-Hydroxy-3-methylglutaryl-CoA C00356 6.7 912.2 428/136/405.2 Deoxyguanosine monophosphate C00362 6.8 348.0704 135 Thiamine C00378 6.8 266.1196 122 Cytosine C00380 6 112.1 95.1 Guanosine C00387 6.1 284.0989 135/152 Histamine C00388 6.7 112.0869 95.1/41.1 Isoleucine C00407 5.6 132.1019 43.9/86.1 DL-Pipecolic acid C00408 6.3 130.0863 84 N-Acetylornithine C00437 6.2 175.1077 70.1/115 N-carbamoyl-L-aspartate C00438 6.2 177.0506 74 Nicotinamide ribonucleotide C00455 6.6 335 123 Cystine C00491 6.9 241.03 74.1/152 4-Aminobutyraldehyde C00555 6.4 88.0757 70.1 Adenosine 3,5-cyclic monophosphate C00575 6.4 330.06 136/119 Phospho Choline C00588 6.5 185.0811 99/87.1 N-acetyl-glutamine C00624 6.2 222.0972 171/130 Histidine C00768 6.9 156.0768 83/110.1 Creatinine C00791 5.8 114.0662 90/44/86.2 4 Hydroxybutyric acid C00989 5.7 105.0546 45/60.1 3-Phosphoserine C01005 6.5 186.0162 88 N, N Dimethyl Glycine C01026 5.4 104.0706 58.1/44 Erythrono-1,4-lactone C01040 5.9 119.11 91.1/60 2-Methylglutamate C01046 5.9 162.0761 116.1 N-acetylalanine C01073 5.9 132.0655 90/44.1 1-Methyl-Histidine C01152 6.2 170.0924 124 Inositol 1-phosphate C01177 6.7 261.037 234.9/158 Kynurenic acid C01717 5.5 190.0499 144.1/89 5-Oxoproline C01879 6.4 130.0499 84 Acetylcholine C01996 5.4 146.1176 43.02 Glycine-Glycine C02037 5.7 133.0608 30/76.04/42.03 Gly-Leu C02155 6.2 189.1234 171/130 Cystathionine C02291 6.7 223.0747 134.1/88.1 2-Hydroxypyridine C02502 5.3 96.0444 51.1/78.1 Acetylcarnitine C02571 5.3 204.123 85 N-Acetyl Methionine C02712 5.7 192 104.1/56.1 Methyl alanine C02721 5.4 104.0706 58.1/45 N-Acetyl Lysine C02727 6.1 189.1234 129/84.1 3-Hydroxykynurenine C02794 6.5 225.087 162.1 Octanoylcarnitine C02838 4.3 288.2 85/57.1 Butyrylcarnitine C02862 4.3 232.1543 173/85 1-Methylnicotinamide C02918 5.7 138.08 95.1/79.1 4-Acetamidobutanoate C02946 5.2 146.08 86.1 Argininosuccinate C03406 5.5 291.1299 70 S-ribosyl-L-homocysteine C03539 6.6 268.0849 88 Dimethylarginine C03626 6.2 203.1503 70.1/46.1 Glutamyl alanine C03738 6.4 219.1 84.1/44.1 5-Aminoimidazole-4-carboxamide ribotide C04677 6.8 339.07 110 Ergothioneine C05570 6.3 230.0958 186.1059/127.03525/60.1573 5-Hydroxyindoleacetate C05635 5.7 192.0655 146/91 D-Glucosamine 1-phosphate C06156 3.8 260.053 162.1 Myristate C06424 7 229 38.9 Myristoleic acid C08322 3.5 227.2006 43.1/41.2 Aspartame C11045 6.4 295.1288 180.1/120.1 N-Acetylaspartylglutamate C12270 5.6 305.0979 148.2/84.1 Purine C15587 5.6 121.0509 94 Nonadecanoic acid C16535 3.3 297.2788 281.4 1-Methyl tryptophan C16831 5.4 219.1128 202.1/132.1 7-methylguanosine C20674 6.3 299.1224 166 2-Methylglutarate 6.3 147.0652 59/55 Isovalerylcarnitine 6.6 246.2 187.1/85 2-Aminooctanoic acid 5 160.1332 55.3 1-Stearoyl-sn-glycero-3-phosphocholine 4.4 524.3711 184.1/104.1 Aspartate-phenyalanine 5.5 281.1132 166.1/120.1/88 Phenylalanine-Glutamate 6.5 295.12889 120/136 METABOLITES_END #END