#METABOLOMICS WORKBENCH Arun_Sreekumar_20170517_125829 DATATRACK_ID:912 STUDY_ID:ST000784 ANALYSIS_ID:AN001241 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 NEGATIVE #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 Adenosine triphosphate 2.813078648 0.648651899 0.204923429 0.009298792 1.609867076 0.291019283 0.20112755 -0.631572682 1.653955201 0.747054645 0.816829045 0.676994189 1.223077038 -0.730195564 0.888135014 0.205357458 1.131203741 0.492931767 1.127516796 0.661552575 1.476813707 0.810155713 2.282141603 1.448318536 1.054589352 0.86185344 0.627400675 0.064534011 0.589364355 -0.070217225 -0.075373444 0.944921016 1.854325179 3.163541932 1.718841816 -0.213771732 2.806219064 1.782342556 1.202884257 2.066951827 1.374026371 2.149903955 -0.078927669 0.698473443 1.951075448 2.057300149 0.811683799 0.218518025 -0.750975023 1.373795971 0.485370973 0.182938119 1.71050662 2.171227598 1.62577399 1.48229125 1.423602686 0.847686817 1.53205426 1.662030306 2.525424783 1.30805733 0.180510723 1.610291215 1.501690916 0.708491852 0.769247692 0.723173055 0.819013337 0.115194369 -0.861419134 0.1153494 2.046712613 1.211473031 0.888876987 1.806926396 2.427430076 2.921983739 0.749603559 1.691977378 1.457775772 0.242393567 0.553019232 0.989333556 1.702359412 -1.55119908 0.713561217 1.828824141 -0.480977834 -0.737302736 1.458227524 0.475353845 Ketoglutarate -3.635213116 -4.379202225 -4.299172015 -3.092523853 -4.188276121 -3.599825289 -4.438293574 -4.271736647 -4.166965904 -4.34355203 -4.21171889 -4.512325427 -4.17934522 -5.232774664 -3.967803255 -2.867362419 -3.747291621 -3.193764015 -3.588284102 -3.733779405 -4.238970049 -4.22990708 -2.662500404 -3.04863203 -4.36950871 -4.611330084 -2.833653563 -3.943679661 -4.367993889 -5.155263575 -2.968118068 -5.254804473 -4.17795045 -3.703223694 -3.750531604 -4.486657512 -2.914238116 -2.955884104 -3.724646089 -1.959945773 -4.005948358 -3.265706085 -3.877994592 -3.731423406 -2.351542307 -4.116416232 -2.177201118 -3.701935142 -3.405023382 -3.593074694 -4.451006415 -3.966585812 -4.224387338 -3.042197014 -1.961409023 -2.263004211 -3.172884143 -2.506564817 -3.408104005 -2.50636623 -4.052053941 -3.507786463 -4.6987623 -5.47796044 -4.065743488 -4.102829682 -4.312546564 -3.945571163 -5.300986181 -7.036170379 -5.245318786 -5.517937619 -3.69217991 -3.726319048 -3.427651843 -3.935947333 -3.244752282 -3.641974169 -3.149248432 -3.621108291 -5.645960599 -4.584619059 -4.601560665 -4.638528012 -5.162179572 -3.965526414 -3.684752868 -3.464089237 -4.653949495 -4.071471698 -4.069772939 -2.900177289 UDP-D-glucose -1.16570105 -2.242855133 -6.855435474 -5.763464235 0.15949452 -1.048951375 -3.616029229 -3.381916662 0.519662835 -1.446745999 -2.316339141 -0.380910714 -1.809021355 -0.429323607 0.331755876 -1.94459521 -0.622658088 -0.219740617 -1.381420319 -1.095700273 -1.489964425 -1.47105203 -0.772574941 -0.666587577 -0.483352488 -0.60996998 0.912112415 -0.280115331 -0.896904107 -3.176973934 -2.18106484 0.769279975 -1.397158653 -1.012819604 0.062896777 -1.702626116 0.418803182 -0.139626302 -1.99237916 -0.492546546 -0.770635103 -1.032240133 -0.105170344 -6.589236615 0.224597601 1.127590391 -2.202060478 -0.818661612 -6.327245486 -6.131117909 -0.729005185 -0.776083343 -1.492643802 -7.125817007 -0.302318266 -1.506357515 -0.511183249 0.622512232 -0.016742575 -0.417516315 -0.953790413 0.056187056 -2.954105387 -0.833823441 -1.939931297 -1.272477446 -6.166895161 -7.794710789 -8.979236822 -8.2116488 -7.760859359 -8.255807565 -0.046093888 0.032176204 0.408668055 -0.146545 0.425575493 0.506488935 -0.343443173 -0.729596133 -1.905096782 -1.652820902 -2.289734586 0.681094137 -4.011258366 -0.59643492 -1.493428301 -0.450031163 -8.618274666 -7.388857125 -0.332918719 0.191738046 Succinate 0.46026589 0.029624395 -4.128788286 -3.177845214 -0.189317938 0.3010997 -1.067124856 -0.175051981 0.075179436 -0.412490579 -0.033284428 -0.095345613 0.014447101 -1.07857358 -1.059750076 0.329701497 -1.103334661 -0.572381469 -0.121895063 -0.218250031 0.145556796 -0.162462949 1.311976342 0.849311474 0.155104587 -0.082286268 -1.768929795 -0.907431624 0.035035521 -2.304211561 -0.126881291 -0.013258565 -0.958282059 0.162656968 0.484930117 0.282961828 -0.689167297 0.46517279 -0.134957102 0.399924435 -1.070480087 -1.153087989 0.190524712 -4.564832512 1.126297745 0.25740213 -2.981567057 -1.741083214 -3.21962216 -4.047799731 -1.582597389 -1.567630989 0.375176296 -2.642757712 -0.021502604 1.17393153 0.456801594 0.576358228 -0.051326444 0.954036175 -3.259289443 -2.32957683 -2.124062738 -0.908311474 -0.605750557 -1.398128449 -4.410052582 -4.408926351 -5.020489042 -5.187807625 -5.092707597 -6.143951517 0.422232602 -0.041649364 -0.512295435 0.214315729 0.000444001 -0.419227342 0.536368589 0.069639576 -1.544281513 -0.456605115 -1.232393824 -1.623855663 -2.913291891 -2.364484911 1.17119957 0.083088064 -3.142263734 -4.131980264 -0.268826295 0.697869924 UDP-N-acetyl-glucosamine 1.001134154 1.535108999 -5.137386466 -4.009504144 1.594585529 1.724264213 -0.881324553 0.967695488 1.621264789 2.144507955 0.837579859 1.974359319 1.455899468 1.595637751 1.274848834 2.483535689 0.521530135 1.97017438 1.893273862 1.996497098 1.637502454 1.818092675 1.663678409 2.053987112 2.05219706 1.768940244 1.118283074 1.402884871 1.44328172 -1.010048652 2.188553932 2.494769962 -0.624814905 1.151798451 2.242962777 2.581204599 1.21362101 2.854909145 2.720646015 3.684760571 0.723094816 1.049949382 2.421547163 -5.51446173 2.675162291 2.244096595 -1.621606818 2.391377788 1.941037739 -3.642361385 1.150829083 1.237867512 1.66640515 -1.883479704 1.405958339 2.433219442 2.374119896 4.117026786 1.287203823 2.19779358 -0.099332481 1.309993219 1.056959176 2.222455217 1.450970453 1.533265337 -5.277928667 -5.703653926 -6.967534341 -6.102210505 -6.686158194 -7.208193575 1.617928347 1.1073871 1.788398614 1.718682411 1.439194638 0.25957144 2.853759345 1.474496781 0.189280302 1.248696444 0.889048835 2.031892525 -1.848151506 2.779968497 2.096890972 2.320602352 -5.715871927 -5.751568175 1.790223305 2.649446316 Phosphoenolpyruvate -3.947654438 -3.784486492 -3.878350247 -3.606221006 -3.466895548 -3.707572806 -3.482832367 -3.144204015 -3.566621197 -3.186650335 -3.92272266 -4.021068141 -4.453980493 -4.703210758 -4.195936102 -3.967015557 -5.025525801 -4.559023198 -3.278590117 -3.462807613 -2.893391621 -3.20092819 -2.591604403 -3.321515778 -3.500549776 -3.497667092 -4.195817865 -4.308019167 -3.973681113 -4.63468798 -3.955315286 -3.710808103 -3.26456603 -2.682633635 -2.317091003 -2.718421913 -2.655294194 -2.401973209 -2.776116452 -3.251165996 -2.783052815 -2.527264182 -2.907950388 -2.169183188 -2.004015786 -2.813455648 -4.258569535 -3.334456969 -3.054098607 -2.383155593 -4.188898941 -3.652742242 -2.944207241 -3.105424965 -1.754090268 -2.4475086 -2.249878194 -2.740344024 -2.994994696 -2.234985174 -3.673889249 -3.949839477 -3.900595569 -3.78781664 -3.206608458 -3.332512481 -2.684827151 -2.585847499 -3.583979549 -3.961974538 -3.990484992 -4.272403948 -2.636212161 -3.234797973 -2.398176826 -2.543762176 -2.635574252 -2.796824948 -2.924350398 -2.545366764 -4.388923842 -3.822208621 -3.63119931 -3.740383645 -4.197894189 -3.938718457 -1.5080579 -2.987548778 -3.190840276 -3.475479264 -3.431560004 -3.279941269 sn-glycerol-3-phosphate -1.056464969 -0.010079572 -0.318713003 -1.080650348 -0.280181505 0.101282985 -2.023610669 -2.189380594 -1.455883894 -1.824477182 -0.817846088 -0.825826874 -2.46706703 -2.144606788 -2.067489581 -1.807028057 -2.629930961 -2.167286349 -2.352521683 -1.21296235 -1.644082779 -1.437334787 -2.556657805 -2.168493353 -1.182677895 -1.504579464 -2.472752254 -2.25605305 -1.959490161 -1.847885799 -2.113805568 -2.029160313 -2.348516928 -2.437032385 -2.887688184 -3.124102294 -2.233184561 -2.096783119 -3.397830606 -2.462328026 -2.975071546 -3.124234864 -2.76381337 -2.920108635 -3.090939317 -2.662440565 -3.046817802 -2.603812814 -2.332594478 -2.508684956 -2.953378466 -2.726734561 -3.205330074 -1.92817767 -4.119249506 -2.911869208 -3.144741776 -3.744427304 -2.428874109 -3.396052114 -3.137228046 -2.932185814 -3.035621011 -3.288313332 -2.57197047 -3.304679314 -2.56432829 -2.187166856 -1.934121867 -2.708360664 -3.51656682 -2.8878028 -2.481079355 -2.309659291 -2.312334737 -3.300204237 -3.232619884 -3.105052917 -2.897382282 -2.999209928 -3.289549462 -2.776386474 -2.906645745 -3.21707067 -3.27603617 -3.15867666 -3.357915079 -3.718452237 -1.099886274 -0.840855216 -1.595088824 -2.493828996 Anthranilate -3.03077831 -2.598715779 -0.522888541 -0.179806974 -4.448298778 -2.439635416 -2.834725684 -1.638389242 -2.956859723 -3.535931192 -3.243062655 -3.475855723 -4.050840062 -4.555884516 -5.538166768 -2.229991707 -4.000305364 -3.414993422 -2.813694254 -3.120241549 -3.066933234 -2.435809958 -3.135974712 -2.706192452 -2.840493736 -2.967158326 -4.288375366 -4.783558702 -3.656137175 -4.374016309 -2.420777768 -5.125278395 -3.890638474 -1.157918308 -3.034536541 -3.434276507 -5.016985492 -3.442956371 -3.09833681 -2.623457357 -4.138579075 -4.568227509 -2.950444189 -1.475721929 -3.068083733 -3.342198117 -4.230041634 -2.569725138 -2.762186428 -0.640513889 -3.532337042 -3.577627293 -3.695738424 -3.864015074 -3.668390656 -3.279645946 -3.69830766 -4.238315919 -3.956490895 -2.987177328 -4.334214427 -4.182367993 -2.777097739 -2.260879054 -2.580684751 -3.504049813 -0.998846248 -0.837434349 -0.899846622 -0.770854011 -1.856133418 -1.685825719 -3.313282395 -3.943063989 -2.969389043 -2.937850332 -4.725713731 -3.9569079 -2.803854074 -3.363847947 -3.893103455 -3.968329218 -3.521582244 -3.944835614 -3.688124215 -2.153824622 -3.058978523 -3.687664453 -1.200128937 -0.957665806 -2.719646803 -3.861969315 Ribose-5-phosphate -5.055810846 -7.09464015 -7.103903993 -5.270568518 -6.926859671 -5.459592559 -6.347092669 -7.382606442 -5.053094585 -5.52464905 -6.232980422 -5.898257164 -4.012892718 -5.3682342 -5.547208283 -4.810470686 -4.187528958 -4.379669472 -6.186031833 -6.053414025 -6.013672018 -7.474554694 -5.23828463 -7.393675816 -4.710261495 -4.845870566 -4.951893974 -4.804374773 -3.410154465 -5.074287612 -3.760274762 -4.987821132 -4.897978381 -5.401365173 -5.264645571 -5.267849282 -4.678170406 -5.41837506 -5.07605512 -5.36171706 -5.061135524 -5.184854886 -4.982387279 -5.174409976 -4.828559133 -6.498664741 -3.389110524 -3.556766127 -6.227413666 -4.778200808 -4.287615203 -3.889252464 -5.387983959 -4.179135978 -6.155742763 -5.830227496 -4.499880911 -5.662103609 -6.441203339 -6.119513261 -4.595126323 -4.362705852 -4.422011601 -5.279521135 -4.648276409 -3.340373294 -5.089239969 -4.962484591 -5.145376901 -5.086542014 -4.758821822 -4.06596723 -4.751886774 -5.450349338 -6.284906046 -5.252619902 -5.162700295 -4.590568093 -3.438765247 -5.026998446 -3.294486795 -4.09761579 -2.672481256 -3.469186908 -5.016679847 -4.621454699 -4.981649728 -5.246478497 -5.315833464 -4.956818227 -5.976698695 -6.419976498 Fumaric acid -3.929735673 -5.37031118 -3.111633225 -1.678934867 -3.631174577 -2.951124293 -3.553829096 -2.607783026 -3.435892621 -3.54946688 -3.7747597 -3.075990236 -4.460519809 -4.171003436 -4.422400164 -3.834836422 -3.305676963 -3.794320988 -3.294409252 -3.914506252 -4.089676358 -3.759752743 -2.409088525 -2.77017828 -3.171432782 -3.421997899 -3.979058471 -4.629734458 -3.634450942 -4.534159566 -4.057616443 -4.124965669 -2.772747958 -2.428944475 -2.830324264 -2.790105981 -2.799901713 -2.346306167 -2.483726635 -0.010071807 -3.03278268 -2.552575583 -2.415710432 -2.264227408 -2.383436788 -2.45300421 -4.001038595 -3.53913151 -2.261182704 -1.555734232 -4.476030163 -4.553689874 -3.482693679 -2.074989283 -2.502162036 -2.5527499 -2.777982792 -2.390049777 -3.049554786 -2.199884421 -4.823982336 -4.509823778 -4.387035301 -4.437717362 -4.114852374 -3.853484005 -1.339213709 -1.758860622 -3.993883943 -3.725832953 -2.972062605 -3.176773334 -2.602893757 -2.889031568 -2.279496003 -2.965165412 -2.979939806 -3.231183124 -2.617598141 -2.78614387 -4.611984383 -3.783661236 -4.1703715 -4.101360908 -5.086432892 -3.591373809 -2.475188093 -2.793623223 -2.169432258 -2.21429481 -2.88753132 -2.767396888 Glutathione disulfide 1.365588648 0.92436614 -9.526447231 -7.011306311 1.228462258 1.700154519 -4.057144117 -0.699722949 1.551488508 0.738213374 0.898737442 1.471923835 2.400744941 2.027198479 2.399327037 1.589187882 2.125140583 1.766710642 1.16021821 0.85816343 0.522925799 1.618090492 1.615255565 1.196855076 0.719795078 0.735539262 1.719116919 2.014491326 1.518049319 -0.40657621 1.491906422 2.339288199 2.448304121 1.881604766 1.215107747 1.306643645 1.432703504 1.768776149 1.014746794 2.159093447 0.502149942 1.227352772 0.800746418 -8.552308699 1.494638408 0.814774193 1.481539538 1.654341296 -2.884494739 0.128294115 1.682056333 1.253361205 1.689476257 -1.177166332 1.649123464 1.349716827 1.009278975 1.190464135 2.324630642 2.41607564 2.365341516 1.276394188 1.732455665 3.404195585 1.737784331 1.849291641 -9.89101129 -9.011080408 -8.642826903 -7.534035844 -8.339918206 -0.180717756 2.15581239 1.85940597 1.054933742 0.960954457 2.044352113 2.623771226 1.246551157 1.40776873 1.895514843 0.866718345 0.824617342 1.428295142 2.125182359 0.989011563 1.433282965 2.038927888 -1.270894315 -9.725297838 1.130670403 1.00493571 Malic acid 1.347471014 0.126093556 2.984161114 4.283648367 2.242401045 3.123262441 2.268747504 3.369461955 2.455671148 2.362989866 2.045902764 2.691911307 -0.043368418 0.032668744 -0.266360901 0.49886533 1.154387911 0.872239569 2.548722086 1.920425297 1.896458926 2.137660677 2.85831111 2.825516552 2.440227654 2.265146254 0.573200418 -0.133804275 0.43454543 0.668561556 0.466736237 0.529946249 2.182322928 3.315909825 2.561691181 2.528499793 2.467561132 3.228451196 2.88671667 4.289769555 2.099004452 2.65419366 2.900434111 3.490966139 2.862316682 3.142198795 1.258968539 1.84308524 3.039713078 4.319174284 0.639390685 0.205621939 2.260200263 2.672155818 2.081384441 2.520732089 2.077976958 2.859930721 2.217463705 3.361059379 0.167793345 0.414805996 0.715961027 0.553532758 0.718782097 1.197095701 4.707485199 3.955387802 1.005013992 1.560662682 1.880498263 1.631925716 2.653587399 2.484260097 2.916409902 2.237222935 2.391315486 1.728886021 2.869369785 2.329728008 0.370058797 1.103777889 0.954342236 1.103495084 0.002933524 1.54228554 2.539749048 3.134053315 3.908384366 4.011229799 3.273054108 3.296547593 UDP-D-glucuronate -2.734501903 -2.327755171 -8.500089109 -7.336256305 -2.918995386 -2.487004879 -4.012879702 -3.838028788 -1.387458645 -2.437700584 -2.940116468 -2.81400834 -2.583117229 -2.586730896 -2.82979213 -1.900955419 -2.5473586 -2.019291708 -2.054260948 -1.993185033 -1.820508759 -2.515737549 -1.631392161 -2.021171104 -1.690852568 -1.977856358 -1.971069708 -2.07342827 -2.280525858 -4.635954362 -2.406094836 -1.828276199 -3.518332555 -2.189129729 -1.482686712 -2.880591983 -2.609563578 -1.418090583 -2.000755351 -0.746293917 -2.456379785 -2.371006002 -2.147946376 -8.652309357 -1.249194212 -1.372589651 -4.430769464 -1.707448725 -2.728681005 -7.688321339 -2.692969168 -2.575285246 -1.961367478 -3.798871368 -2.252510524 -1.587056951 -1.703663505 -0.353930736 -2.508352469 -1.691478724 -2.56588747 -2.478136396 -2.711388638 -2.369735312 -1.90672689 -2.54206157 -8.858817607 -9.729317038 -9.345948444 -7.886111614 -9.470825646 -3.230831335 -1.542497986 -1.852421401 -2.190372257 -1.334425268 -1.675936327 -2.610740978 -1.520478402 -2.026206555 -2.479784397 -2.552117749 -2.643129322 -1.569923327 -3.570118108 -0.855152959 -1.451894804 -1.473853245 -10.94710525 -7.856976313 -1.728855577 -0.947081015 Lactate 2.717183413 2.100235131 2.200016455 2.635746078 1.816105965 2.917447392 2.172339607 2.582728905 2.503669027 2.41943433 2.378464696 2.270735691 2.396125415 1.426034317 1.364197235 2.927949277 2.222630536 2.228833051 2.599441519 2.374970129 2.810152075 2.479248118 3.311261401 2.74154569 2.708377757 2.548205094 0.784833371 1.817206669 1.993020074 1.10623744 2.912225617 2.085054421 2.492565011 3.28021974 2.746821913 2.347297895 1.972766139 3.190604299 2.697708592 3.24619909 1.525266307 2.244208017 2.295126199 2.605386061 3.180862315 2.397328128 1.235995923 1.918967812 1.433856682 3.38894999 1.379553383 1.595770312 2.952849205 1.10874575 2.652721362 2.998778139 2.810332132 2.73728534 2.440290306 3.12432379 1.227937637 1.614346969 1.959547228 2.336668527 2.312882251 1.849118865 3.199249676 3.268549852 2.371071948 2.41120669 1.43672391 1.875973214 2.937276991 2.35896371 2.539397045 2.629732199 2.203513757 2.119688958 2.702672126 3.082519193 1.151104102 1.6303765 1.800878547 1.832830267 1.627039202 1.458807583 3.321755466 3.145032897 2.668638537 2.472433184 2.662090268 2.452508011 Glucuronic acid -8.492297722 -9.77564627 -6.157013593 -5.567182932 -8.50885555 -7.766937621 -7.190365873 -7.417603981 -7.623169462 -7.201153928 -7.935624341 -7.694906645 -1.143105845 -1.457364053 -0.647051348 -0.354861186 -1.0882155 -0.9784153 -7.116312044 -8.438859526 -6.951184298 -7.166049424 -6.380465697 -8.361627201 -7.145077385 -7.173407268 -0.907705781 -1.045748437 -1.129186662 -1.992676709 -0.199747259 -0.879587958 -6.895083296 -6.057813502 -6.580871167 -7.261298257 -6.773910308 -7.705585742 -7.052519259 -6.186717175 -6.421928509 -6.13066703 -6.641762413 -4.373244756 -6.06166336 -8.134613864 -2.075920118 -1.267254837 -6.765872547 -5.228755548 -1.573324701 -0.910335668 -6.224380646 -8.374494129 -4.602096996 -6.711186391 -5.900842522 -7.78780052 -5.337613793 -5.165366942 -2.423719637 -0.386470752 -1.433031395 -2.846663123 0.398028292 -0.705756435 -5.381438129 -4.99061457 -0.059214319 -0.852525445 -1.109116882 -1.876836289 -7.468180943 -8.359786636 -5.367491513 -6.886572031 -6.946193861 -7.257853215 -7.844647457 -6.956700369 -3.365372215 -0.110911411 -0.190149019 -1.568036259 -3.621349836 -2.326155361 -6.85696706 -7.514514099 -6.504573143 -6.761211333 -8.268452189 -8.078759181 2,3-Dihydroxybenzoic acid -6.473976805 -7.695758496 -7.949816708 -7.200941223 -9.005986145 -8.745181282 -8.85787264 -9.79539974 -6.613310699 -6.639213299 -8.124715478 -8.035853872 -5.505185991 -7.544811056 -8.276611531 -6.572142876 -7.242730164 -7.697004922 -9.593556616 -8.90512462 -7.623225408 -8.647006797 -6.725295743 -7.160733618 -5.957231652 -5.842215345 -7.020030415 -5.957394247 -8.773914125 -9.088643181 -6.455745895 -7.642623438 -10.62714176 -7.031730289 -8.174102073 -7.736267939 -7.183361707 -7.812971757 -7.698795356 -5.445622354 -7.355194772 -6.938490579 -9.868434709 -6.60708049 -9.96945435 -9.514717046 -9.115561968 -5.959588971 -8.908626526 -4.247422212 -4.719691678 -3.845404605 -7.895768802 -9.018634538 -6.054352454 -5.981236623 -8.3419134 -5.925846211 -7.417909095 -6.211057639 -4.214308366 -4.201399824 -6.397042994 -7.468346536 -5.859704437 -7.132819629 -4.145663875 -6.069693734 -5.788364516 -8.279669675 -9.109354083 -7.698175222 -7.023597447 -6.989378253 -6.656625604 -7.410044207 -7.561901311 -7.892250625 -9.540735191 -5.87385921 -6.47954762 -7.22494814 -7.236460175 -7.740090406 -7.980669741 -8.243546697 -7.416812699 -7.068754388 -7.317872708 -9.83782451 -6.731928746 -8.393164881 3-Phosphoglycerate -2.509614861 -4.29509638 -3.497322111 -2.527003691 -3.272826354 -2.614653813 -4.128859778 -4.659664578 -2.589788369 -3.569569795 -2.923170625 -3.017602025 -3.490837206 -4.401807295 -3.88023003 -3.933243946 -3.221687298 -3.713498471 -3.942992516 -3.757518307 -3.977633783 -4.5556226 -3.023731017 -5.429689301 -2.56414346 -2.73826637 -3.494713929 -3.746753048 -2.908420468 -4.321705176 -2.941405223 -4.250361891 -2.506389052 -3.331506179 -3.818514487 -3.784307508 -2.457756571 -2.71574716 -3.030174557 -3.690259316 -2.984233229 -3.62831169 -3.007657356 -3.511652267 -3.39001722 -4.591030581 -3.196249591 -3.353204637 -4.641864419 -3.419904183 -3.18586514 -3.082825472 -3.87885243 -2.374237029 -4.471134093 -3.825944161 -2.655896782 -3.99772234 -3.755252944 -3.970518729 -3.432896005 -2.941480052 -3.396783159 -3.502779222 -4.333783467 -3.406308531 -3.526212865 -3.900112972 -3.502304978 -3.083703169 -4.090299245 -3.260947007 -3.211508647 -3.286439681 -4.188133495 -4.049372458 -3.479757297 -3.139196137 -1.909242118 -3.776038471 -3.269827751 -3.644591996 -2.732001087 -3.239874633 -3.189576534 -3.44214971 -3.950742412 -3.109696593 -2.714522098 -2.52652794 -3.958854944 -4.346355453 Maltose -6.43360743 -7.429393004 -2.814670919 -6.264506231 -5.481202918 -7.59155663 -5.096446634 -7.926996779 -6.708076345 -6.36284466 -5.412657573 -6.966172417 -5.507739067 -6.778390382 -6.298216374 -5.149120735 -5.474308852 -5.601688238 -7.026391823 -6.99772295 -6.30569999 -6.723953087 -5.028288601 -6.773172971 -5.788782446 -5.782078955 -5.307715729 -5.811837732 -4.957249795 -6.721475891 -5.987421346 -6.644273003 -5.579074661 -3.910567973 -5.720103081 -6.25656308 -5.723778567 -5.98974902 -5.584792803 -3.371136433 -5.659977756 -5.842740699 -4.293516129 -0.690131759 -4.696792056 -6.838483731 -5.939221038 -6.252041347 -5.571854462 -2.144492953 -6.715189338 -6.185631762 -5.269067541 -6.508623714 -4.83166906 -5.576498098 -4.434994819 -6.112069804 -4.363406344 -3.63287495 -6.670773671 -7.008824822 -6.008940905 -7.063544733 -4.927115916 -6.259169934 -4.035679142 -1.804395087 -3.43521129 -2.788767808 -4.936596245 -7.283151243 -5.689394747 -6.062521269 -4.065761726 -4.489010422 -4.775768109 -5.974669156 -6.595604857 -6.311449745 -8.176488241 -6.961036071 -5.926502697 -6.640067882 -6.387465831 -7.473732765 -5.328636484 -5.858422474 -3.264681218 -4.768603098 -7.913596565 -7.590099564 Acetyl phosphate -6.457848253 -6.805556913 -6.776934349 -6.423915325 -7.075145022 -6.383601357 -6.75900198 -6.105091581 -6.237846313 -5.968188132 -7.17454343 -6.265787781 -7.229042265 -7.019073465 -7.323697023 -6.757957015 -6.027656854 -6.603833985 -5.946450588 -6.118353641 -6.056431651 -6.04582645 -4.706243173 -6.488553158 -6.133344307 -6.568003913 -6.413108929 -6.593859533 -6.635723348 -9.467777266 -7.681418598 -7.021934441 -6.264207422 -7.949105531 -6.471408695 -6.909499077 -6.118457481 -5.390691984 -5.732589204 -5.869796497 -6.619029859 -5.725585099 -6.338640727 -6.622448388 -6.136766809 -6.328586829 -6.487294066 -5.633447197 -6.782459808 -5.194785657 -5.762998389 -7.180492257 -5.985915597 -7.134854545 -5.80356487 -5.807180293 -5.762165523 -5.923290805 -5.632394716 -5.804581604 -6.558138249 -5.614956969 -6.109844559 -4.631326413 -7.195269051 -7.011849298 -4.860116926 -5.571423214 -7.671984605 -5.91563596 -7.348333116 -5.705020359 -5.766847598 -6.002992637 -5.945564901 -5.386427842 -6.108204884 -6.83356713 -5.967169142 -5.725242878 -5.666086814 -6.92827177 -7.092092749 -5.459732798 -6.057451077 -5.781948323 -6.506388887 -6.51564209 -6.560439961 -6.537027101 -5.643605887 -6.297298538 1,3-Bisphospho-D-glycerate -2.821776967 -2.908428324 -4.304525197 -2.865925016 -3.239853595 -2.765933543 -3.968123056 -4.116030431 -3.356172666 -3.480333189 -3.011092684 -3.450810061 -1.858013294 -3.039079307 -3.334843982 -2.465173789 -3.963366313 -1.951108099 -1.316529332 -4.043340241 -4.337102471 -5.314292689 -3.3960897 -3.800166372 -2.123835532 -2.155467146 -2.378102691 -0.119186929 -3.247939129 -2.402922457 -3.468971154 -3.040380165 -3.973367332 -3.95204388 -4.214619398 -3.781572676 -4.631264525 -4.455624866 -4.01671114 -4.298316117 -3.822853273 -2.512781679 -2.667216145 -3.335525028 -3.656523118 -5.086426245 -4.17078174 -4.51607988 -2.969665029 -2.077647532 -3.96877493 -4.057837395 -3.358996957 -3.192007646 -3.513806696 -4.063583889 -2.938766571 -3.960683003 -4.126894936 -2.933457499 -3.941162734 -4.753587264 -4.582554612 -4.160361559 -2.963485609 -3.133185964 -2.72139381 -2.606333624 -2.00433463 -1.577743136 -3.195702721 -4.022222048 -3.908945687 -5.536114386 -3.451983992 -3.204793318 -2.935671839 -3.625710029 -3.65253763 -4.294036379 -3.200630174 -3.836773077 -3.184715184 -3.251158314 -2.679445724 -4.298263174 -3.396972314 -2.992264131 -2.688638363 -2.471130087 -3.291856282 -2.931543713 Taurine 5.915796573 4.980307202 6.043222243 5.683181512 5.113152601 5.587965026 4.85963097 5.217904237 5.605515166 5.331109452 5.971221831 5.770558023 4.595105572 3.58163269 3.728263692 5.099395875 5.032567101 4.391757702 5.796741586 5.452252152 5.79572674 5.54305986 5.344536018 4.774793493 5.350404618 5.139099336 4.700074721 4.003629173 4.428613549 2.791608975 5.224717205 4.332498066 5.047452682 6.011127875 5.642938442 4.299998939 5.428615101 5.27200311 5.039913604 5.787277472 4.320955375 5.482175858 4.843276198 5.260218113 5.540921474 5.117755537 4.779962628 4.564428048 3.339282925 5.863822021 4.155014079 4.185354649 4.91898269 3.737974518 5.329865245 5.627444888 4.902585147 4.763456816 5.423761921 5.638959381 4.090693568 4.430507933 4.734089655 4.763412861 4.610869241 4.342686578 4.9865168 5.575825916 5.394432692 5.34609892 3.852750646 4.023688021 4.992201927 4.784898912 5.106235736 5.223008231 5.390641463 5.138770872 4.314046661 5.453446577 4.895157978 3.403677644 3.901681669 4.548688969 4.745422348 3.952878526 5.546047374 5.274091972 5.545361421 5.260957686 5.579069622 4.616045529 Inosine 5.716741532 5.280358614 2.808365589 2.83916426 5.333596897 6.273375034 6.173627771 5.939574941 6.325133242 6.05217282 6.293451488 6.714258726 6.005771733 5.478093223 5.132859574 6.214701514 5.77627584 5.76074683 6.311544182 5.855432305 6.169594219 5.729141323 5.141274305 4.765268688 6.394155847 6.422308748 6.206012592 5.619167154 5.803963157 4.014480813 6.375384447 5.827040934 5.49688576 5.692541393 6.207893168 5.479373041 4.520300296 5.237329081 5.651209393 6.329147119 5.383557557 5.436342126 5.70205874 4.134839782 6.102733662 5.49014547 5.581510775 6.022556768 4.34905914 5.123167848 5.519140319 5.460111725 5.411749286 5.203714143 5.715012225 5.992565385 5.870720091 4.904649637 5.737767534 6.106431656 5.256769723 5.487123914 5.736902411 5.804039529 6.836847344 6.125542667 3.302183503 4.324944362 5.188713677 4.566541364 3.496365082 2.139725809 6.118524827 5.403142295 6.101775104 5.766695075 5.535040433 5.68862574 5.1843513 5.957261549 5.833601215 5.654493574 6.044225128 5.764086943 5.779469955 5.335909613 6.282597692 5.313974481 5.186743438 4.066303376 6.489611129 4.862200896 Uridine -4.623051584 -4.294298516 -4.223367145 -3.175332219 -4.4287808 -4.111883795 -5.033768603 -4.153015362 -4.867349229 -4.468163071 -4.374620441 -3.907428454 -5.6304118 -6.172819601 -5.610906213 -5.830294777 -6.505311656 -5.825754925 -4.620515872 -4.979148263 -4.691406906 -4.544976297 -5.14495789 -4.995449091 -4.248372541 -4.337097377 -5.26705017 -5.13300506 -6.228722794 -6.041932385 -5.689284308 -5.463466644 -5.755624755 -4.416475572 -5.208240893 -5.533778558 -5.769252442 -4.981128552 -5.242929484 -5.187972995 -5.580562649 -4.912085621 -5.176033446 -5.004554509 -4.629106308 -5.410821547 -5.314178015 -5.032854141 -5.376338678 -4.471989794 -5.425345468 -5.136022689 -5.609504404 -6.29714046 -5.017599028 -5.294021195 -5.0484879 -5.356798653 -5.619327885 -4.732736534 -5.899670201 -5.377823059 -5.506329247 -6.881211276 -4.424878791 -5.742457546 -4.459008673 -5.216374544 -5.044448679 -5.377019622 -5.818691353 -5.73182291 -5.126468278 -5.560217799 -5.052566416 -5.498433582 -5.799130348 -5.363789234 -5.462859478 -5.786435885 -6.17416928 -5.972876938 -5.97527414 -5.485028153 -5.500920822 -6.409831985 -4.816952728 -5.922419101 -3.944362209 -3.537705022 -4.968048673 -4.184780636 Dihydroorotate -6.87124396 -6.502786515 -7.199600588 -6.438284576 -6.159351681 -7.133835706 -7.250750899 -6.752715299 -7.034684996 -7.423004821 -5.926429149 -6.64996067 -7.72108837 -7.804389027 -6.209287023 -6.142748558 -6.251938855 -7.63175916 -6.876324228 -7.362004174 -6.876067126 -7.158191967 -7.13656525 -7.232588603 -6.897377055 -7.156275068 -7.367072613 -5.760630535 -6.820588941 -7.918817989 -5.258738865 -6.729620545 -6.380745681 -7.043522254 -7.645491245 -6.777648809 -7.038295715 -7.045052755 -6.682954548 -4.552860778 -7.410179668 -7.0899188 -7.853004306 -6.556307453 -6.573486324 -8.859956155 -7.197652418 -8.00832077 -7.868883171 -8.395037155 -7.300787294 -7.383503745 -8.426971171 -6.710046808 -6.981439397 -6.805526671 -6.516427007 -7.980412021 -8.274577577 -7.141093234 -8.597978838 -8.674368468 -7.567755467 -7.86195669 -5.777706782 -6.980446262 -8.238884986 -7.547801692 -8.024226385 -6.520567009 -7.228688228 -7.746203043 -7.440395638 -7.762931731 -6.630125186 -8.583810211 -7.173089302 -7.591354079 -7.977006257 -8.306799731 -8.349168223 -7.656838119 -6.903122039 -7.498538898 -8.492318964 -7.70869652 -7.512333089 -8.156136237 -8.109874254 -7.228249411 -6.604219602 -6.70231766 6-Phospho-D-gluconate -4.152585394 -8.232015454 -8.907281982 -6.893891197 -5.957290765 -4.86441877 -5.274537884 -6.820039445 -4.907977436 -4.58350922 -5.169463319 -4.910080733 -3.561655975 -4.885990071 -6.077347904 -6.00021523 -3.51471654 -3.031955743 -5.716634723 -5.801536749 -3.987961896 -8.288272436 -3.480418351 -5.824581533 -3.697191829 -4.33829353 -4.558846949 -3.66200815 -2.816106174 -7.110387859 -5.539101483 -3.60720037 -5.667346946 -4.47302946 -3.182022883 -6.690959999 -3.678033801 -3.676414478 -3.938266424 -3.095094419 -3.944133722 -4.217821527 -6.446071633 -8.767980872 -2.179971363 -3.497326486 -4.168742683 -2.529650984 -7.312437872 -6.765219661 -4.370251374 -3.876298023 -3.489561958 -5.243441368 -3.597685598 -2.621062864 -3.180075861 -1.635344971 -2.153081211 -1.923538783 -3.323955352 -3.013180608 -2.060735529 -3.602349982 -3.771343556 -2.913942624 -6.396094626 -7.568105425 -7.886930107 -7.432155138 -7.681776406 -6.859846558 -1.586940211 -2.568157807 -3.803903109 -1.810101305 -3.30074126 -1.653265342 -5.736276633 -2.324167423 -1.496742544 -3.41851137 -3.871637294 -2.204874744 -1.837262101 -2.293857898 -2.341939903 -2.891160002 -9.009409983 -8.70274492 -5.511686607 -6.621611871 2'-Deoxyguanosine 5'-diphosphate 2.813078648 0.648651899 0.204923429 0.009298792 1.609867076 0.291019283 0.20112755 -0.631572682 1.653955201 0.747054645 0.816829045 0.676994189 1.223077038 -0.782304064 0.891513015 -0.015152521 1.091986064 0.492931767 1.127516796 0.661552575 1.476813707 0.810155713 2.282141603 1.448318536 1.054589352 0.86185344 0.618616623 0.038924862 0.591883313 -0.080754492 -0.609410398 0.788725892 1.854325179 3.163541932 1.718841816 -0.213771732 2.806219064 1.917880301 1.202884257 2.066951827 1.374026371 2.149903955 -0.078927669 0.698473443 1.951075448 2.057300149 0.800538529 0.218518025 -0.750975023 1.373795971 0.402494711 -0.079238829 1.71050662 2.171227598 1.62577399 1.48229125 1.423602686 0.847686817 1.53205426 1.662030306 2.529878183 1.366780728 -0.156794014 1.133231097 1.292412601 0.452499639 0.769247692 0.723173055 0.817245434 0.000300763 -1.421457038 -0.141905162 2.046712613 1.211473031 0.888876987 1.806926396 2.427430076 3.112168563 0.749603559 1.691977378 1.29523013 -0.099045219 0.376418771 0.824882782 1.436378503 -1.297479281 0.713561217 1.828824141 -0.480977834 -0.737302736 1.458227524 0.475353845 Malonate -5.613843348 -5.656328058 -4.475973987 -4.523468911 -4.599044411 -5.194270132 -4.660271411 -4.753209672 -5.521107959 -5.061147522 -4.802038231 -5.144834032 -5.499296388 -5.245827183 -4.9142128 -5.450751319 -4.702670799 -5.499280579 -5.197457158 -6.490247987 -5.366008053 -4.82673047 -5.529345763 -5.473704796 -6.679790815 -5.827352784 -4.461307063 -4.438954087 -5.184669456 -4.822123806 -5.180022768 -5.097307279 -5.453566879 -6.279722418 -6.465613339 -5.44996634 -6.071465804 -5.840295553 -6.618658603 -2.743030588 -5.894133635 -5.888433268 -5.732079984 -5.956689844 -5.407856273 -5.576325178 -5.458751144 -5.132201884 -4.945955259 -6.245885284 -5.376657881 -5.380783664 -5.887889137 -4.147193491 -5.810749754 -6.317188699 -6.585877657 -6.176452427 -5.452608975 -5.215856566 -5.893717912 -5.418288052 -4.726366571 -4.466068294 -4.945803087 -6.134322767 -5.758777558 -4.724998989 -4.968106933 -3.674853059 -5.267870914 -5.066368699 -6.087594651 -5.528015391 -5.185088422 -6.508215223 -6.086018589 -5.791210635 -5.961413561 -6.767865967 -5.219899288 -5.36578174 -5.031587498 -5.569075895 -6.034300273 -5.578602109 -5.948552785 -5.718087002 -5.747952711 -4.791548702 -5.069441844 -5.259771305 Farnesyl diphosphate -7.397795692 -8.278285052 -7.852465155 -7.41851685 -8.292615325 -7.649423822 -8.632590997 -10.00846038 -8.260714221 -7.810069788 -7.648279009 -7.378932706 -7.511761117 -7.703485361 -7.506787099 -7.323118577 -7.940301622 -9.519370305 -8.653661403 -7.856057059 -8.349756911 -7.922948091 -8.365846363 -9.667087783 -8.481467105 -8.032312461 -7.854047333 -8.249787607 -7.025693681 -9.589513335 -6.475061614 -7.628260051 -7.847070492 -7.700539418 -7.859134701 -7.954049693 -9.271626983 -8.43938667 -7.217331279 -6.036579248 -7.423162168 -7.671533564 -7.147596117 -7.354936034 -8.681355366 -8.154384545 -5.960448 -7.147841627 -9.174739693 -7.755726389 -8.355342406 -7.483727701 -7.318661143 -7.703847294 -7.34294451 -8.082431362 -6.524563126 -8.048674718 -7.917288938 -6.601088712 -9.010817868 -8.208100574 -8.326606145 -8.797972204 -8.386907577 -7.651673532 -7.615316241 -8.834105849 -9.33007178 -9.156056715 -8.559889459 -9.167880797 -8.342502415 -8.482026712 -6.579825876 -7.931769739 -9.295920436 -7.24243245 -7.398809367 -8.181185425 -9.981234943 -7.806724149 -8.05559779 -8.214108984 -6.629419011 -9.65369015 -7.323072539 -9.116189559 -9.02122789 -7.793841303 -6.856788486 -7.962879868 Shikimate 0.897781434 -0.682580224 0.878040799 1.960326141 1.88342872 1.642142023 0.356403994 -0.543194128 0.030527051 -0.956949977 -0.157250539 0.526373718 0.83125769 1.343869629 1.431064219 1.221773183 -2.194473094 -1.586866129 -0.443992324 -0.687324353 1.347482101 0.838887394 0.840840181 -0.216194233 1.375697583 1.347399365 -0.476682795 0.046395857 0.723304257 0.400834951 1.110219454 0.314181528 -2.190825568 -0.495589812 0.512092434 0.077820669 1.519563402 1.472798914 0.719458881 0.748325015 -0.373360551 2.238798602 0.7270588 2.518342037 -0.296196455 -1.740479576 -1.978032278 -2.172951358 -0.849113144 0.414513644 -0.37522067 0.154937849 -1.189167605 -1.277106671 2.817949067 2.707322003 1.545360638 0.382313527 -0.002244549 1.398818455 1.249632844 1.591733037 0.615888794 0.276636139 1.540132116 0.791329345 0.627985237 1.136689373 -1.468742538 -1.631947594 2.696262251 2.191135192 0.068137172 -0.933731993 1.432679769 1.846437886 4.841969164 0.779764133 -0.358441691 1.163692187 -0.819741724 1.011670238 1.103232301 2.410467915 -0.254395142 -0.914109852 -2.246775061 -1.766814779 -0.543321302 -1.033189706 -1.192040504 3.752885783 P-aminobenzoate -3.03077831 -2.598715779 -0.522888541 -0.179806974 -4.448298778 -2.439635416 -2.834725684 -1.638389242 -2.956859723 -3.535931192 -3.243062655 -3.475855723 -3.999511184 -4.317582206 -5.538166768 -2.12397224 -3.983034797 -3.24544619 -2.813694254 -3.120241549 -3.066933234 -2.435809958 -3.135974712 -2.706192452 -2.840493736 -2.967158326 -4.171989542 -4.541279096 -3.495240268 -4.285872185 -2.493877067 -5.125278395 -3.890638474 -1.157918308 -3.034536541 -3.434276507 -5.016985492 -3.442956371 -3.09833681 -2.623457357 -4.138579075 -4.568227509 -2.950444189 -1.475721929 -3.068083733 -3.342198117 -4.230041634 -2.569725138 -2.762186428 -0.640513889 -3.532337042 -3.577627293 -3.695738424 -3.864015074 -3.668390656 -3.279645946 -3.69830766 -4.238315919 -3.956490895 -2.987177328 -4.334214427 -4.182367993 -2.777097739 -2.260879054 -2.580684751 -3.504049813 -0.998846248 -0.837434349 -0.812099902 -0.711991676 -1.856133418 -1.685825719 -3.313282395 -3.943063989 -2.969389043 -2.937850332 -4.725713731 -3.9569079 -2.803854074 -3.363847947 -3.893103455 -3.968329218 -3.521582244 -3.944835614 -3.688124215 -2.153824622 -3.058978523 -3.687664453 -1.200128937 -0.957665806 -2.719646803 -3.861969315 Glucose 6-phophate -1.891582727 -4.644155655 -3.707468802 -3.709955253 -2.614460576 -2.360413888 -2.258258753 -1.988965943 -2.133885182 -2.302943451 -2.086674845 -2.439489674 -0.269846724 -2.026207774 -1.052717829 -2.935500404 -0.178318677 -1.130081512 -2.875143721 -2.893251615 -0.983493645 -4.337254073 -0.952489109 -3.003637001 -1.271825473 -1.448973126 -0.10342578 -1.102109444 -1.034028709 -3.182740661 -3.225402447 -0.214525922 -2.588415334 -1.94007435 -1.803005212 -2.119898811 -1.321052069 -1.892729296 -0.696416097 0.181336357 -0.608413106 -0.776423201 -2.328815316 -5.129481748 -0.705218132 -1.782276021 -0.974316316 -0.440610924 -1.869266143 -1.545110211 -2.000495172 -1.446946962 -1.222568988 -0.811628839 -0.700197183 -0.250112997 0.09632905 0.262643534 0.024282807 -0.311390262 -1.361102423 -0.36332571 0.049962555 -1.046019724 -1.272985695 -1.429698035 -0.971573293 -2.145160437 -2.883571144 -0.881276218 -2.634686941 -2.200563587 -0.742827463 -1.14158281 -1.190639263 0.013480259 -0.817684983 -0.484366635 -3.632640661 -0.307215774 -0.523458102 -0.660990715 -0.798719343 0.23698121 -0.112519213 -1.928130314 -0.529299967 -1.354127165 -3.585107373 -3.131999661 -2.962368878 -2.980257119 N-Acetyl Aspartic acid 2.633074582 2.904638878 2.333591678 2.744042828 2.035209167 2.432728916 1.761101436 1.924695841 2.254748663 2.336700042 2.010952882 2.15012479 1.588444558 1.670231494 1.703703498 2.183208878 3.475405216 1.445784879 1.961970485 1.955417798 2.125414199 1.929364752 2.74151 2.272673096 2.119172189 2.052349671 1.704553139 1.646053483 1.877387527 1.700551274 1.436665108 1.926445482 2.873538642 2.497252295 2.362189383 2.46850043 2.338669424 2.413746057 2.138669266 5.636632085 2.184965283 2.539858974 2.969225526 1.382597679 2.852022606 2.400957748 1.85885559 1.469990265 2.611411207 2.853904256 1.800541359 1.604120586 2.03757531 3.342011193 2.582662452 2.293507537 2.650816501 2.368704045 2.566099409 2.814718855 1.741512972 2.050693996 1.552798732 1.681600611 1.751485301 1.545823113 3.148603657 2.306595053 1.623589879 0.768393857 1.624887002 1.609315067 2.565166022 2.486964852 2.518098459 1.59242404 1.70318688 2.651608015 2.468690891 1.304571088 1.713891442 1.750438759 1.1629719 1.661524719 1.375240828 1.620835834 1.601373172 1.58929107 1.91854082 2.482000788 2.1558813 3.043253554 Maltotetraose -5.05477089 -7.589706159 -2.874094183 -3.427087427 -1.536790672 -4.906836208 -2.519346826 -6.442518959 -4.30970558 -3.267957349 -4.469498143 -4.528372154 -1.856982669 -3.174529948 -2.955110852 -2.53835493 -3.915945761 -3.868648399 -4.626985176 -4.758565572 -4.516683119 -4.538484733 -2.720746923 -4.645410282 -3.021877585 -2.928382976 -2.10646156 -2.096930753 -3.813475464 -3.11610882 -2.468265448 -2.235030698 -3.382946326 -2.398603147 -4.088843096 -4.437119081 -2.815180253 -2.886101237 -2.429988257 -0.946012485 -2.211204888 -1.986163534 -2.640197305 -0.560727928 -2.282283237 -3.276605803 -2.252778484 -3.432464715 -3.65738179 0.513457029 -3.558222355 -2.188077459 -2.908581801 -3.204382804 -1.690371324 -2.370738434 -1.987976765 -2.645301318 -1.023958896 -0.469498565 -2.811970659 -1.299821555 -1.974847387 -4.25528744 -1.164606343 -3.48342836 -1.72227852 -0.131712608 0.442035737 -0.947622389 -1.636995979 -4.43549589 -3.052504102 -3.287840834 -1.337085998 -2.700685015 -1.523206197 -2.504600352 -5.214815967 -3.140089576 -3.2187772 -3.171280278 -2.018111305 -3.733985002 -2.139358794 -4.723787715 -2.122914613 -3.514496744 -1.489437433 -3.42581388 -5.369269088 -5.627323631 Hexose-Phosphate -0.015128502 -2.166546596 -2.319275317 -2.043915254 -0.722314617 0.386563029 -1.115700051 -0.71406241 -0.086117344 -0.027144457 -0.03874283 -0.480765104 1.227435644 -0.379911992 0.166794615 -1.547898209 1.112491132 1.130824443 -0.049225988 -0.502927935 0.634211807 -1.816348416 1.2442019 -0.246961257 0.444338639 0.368120005 1.410606799 0.641494918 0.823373026 -1.427155356 -1.287200557 0.864643023 -0.676890896 -0.162134934 0.50218118 -0.453828503 0.5735188 0.824539373 0.90161211 2.09888713 1.331030558 0.785099751 -0.046107201 -3.306573924 1.789299269 0.49067688 1.013493945 1.293686062 -0.618618415 -0.062212765 0.056258739 0.469214734 0.924338651 0.379202453 1.602171115 2.029878225 1.674544653 2.522179508 2.278862183 1.973226141 0.364521616 1.382633242 1.667353323 0.565642699 0.160176143 0.413107663 0.119770002 -0.699645119 -2.108114316 -0.473988758 -1.731938391 -1.198441692 1.371270794 0.912588342 0.309204214 1.816585298 1.305092075 2.152030089 -0.862497948 1.872869259 0.961438514 0.652428121 0.212364179 2.419316584 0.901368604 -0.105366258 0.883818293 0.887073598 -1.950797566 -1.852767827 -0.431785326 -0.762004217 Glycerol-3-Phosphate 0.70792742 -0.769032087 -4.472955239 -1.594124648 -1.099273787 -0.329771147 -2.951181737 -1.787881684 0.074574646 -1.614338636 -1.499154707 -2.562942413 -4.40612602 -3.202355764 -3.321854842 -2.564100316 0.479249214 -1.701126197 -0.894912848 -1.11866304 -2.150602473 -1.01867065 0.386701902 0.779444422 -1.165296346 -1.476468991 -3.474560942 -3.726905798 -2.563117116 -3.880097565 -2.404187199 -2.683751241 1.110069039 1.081023164 -1.916621624 -2.336574012 -0.898321159 0.361297969 -1.038202899 -0.683449651 -3.256900438 -2.814249219 -2.414773662 -3.42378501 -0.563531688 0.662606957 1.418028167 -1.199572577 -3.840253075 -3.089940522 -2.238317746 -2.490606355 0.166757709 -2.713199697 -3.435750687 -0.603246585 -2.399642314 0.810110118 -1.524169004 -1.304446149 -0.363697989 -2.142085603 -2.48181843 -0.509995765 -3.887536097 -2.688994173 -3.650037094 -3.006472897 -5.486257121 -4.691071054 -4.133585402 -3.772762124 0.873533009 2.026459367 -3.104765447 -2.149044966 -0.5099453 1.939024285 1.766710767 0.808738431 1.161499196 -2.88765824 -2.877129538 -2.304490174 0.230506117 -1.109996872 -2.498096281 0.093143591 -2.980423827 -3.041356945 -0.39561173 0.16614216 Fructose 6-phosphate -0.566359988 -2.520216772 -3.028240949 -2.828723385 -1.315908439 -0.324283447 -1.728791328 -1.536550216 -0.698899777 -0.516451539 -0.632340508 -1.112598767 0.634705821 -1.010643102 -0.496421243 -2.180585292 0.267747845 0.256151134 -0.586494108 -1.055526441 0.072616783 -2.339109238 0.5219083 -0.955778327 -0.179914602 -0.415858287 0.630090602 0.018954245 0.176834878 -2.034464621 -1.755413368 0.158377506 -1.400774046 -0.832835864 -0.179304679 -1.015270039 -0.185405799 0.227034254 0.139732269 1.310381922 0.783620546 -0.049250006 -0.610987418 -4.204984649 1.078813777 -0.247826383 0.273260977 0.650018067 -1.309570315 -0.796544397 -0.516805301 -0.228270082 0.324128141 -0.2691568 0.923814067 1.313799299 1.162261585 1.967814437 1.702491668 1.482823526 -0.301391368 0.75689601 1.037327339 0.068807512 -0.486170219 -0.157628415 -0.621019638 -1.412372118 -2.81995445 -0.995207233 -2.279634977 -1.765578491 0.854022745 0.268724972 -0.256292899 1.181029064 0.663577138 1.473930762 -1.232447959 1.260841839 0.364447573 -0.034957892 -0.549545512 1.795988702 0.166704536 -0.791653114 0.091335507 0.098684593 -2.596907943 -2.577612633 -1.111614793 -1.461729094 sedoheptulose-1,7-phosphate -2.743473871 -3.694341113 -3.044063781 -3.474589228 -2.674558265 -2.778647285 -3.382833042 -3.382785859 -2.321913397 -3.439326807 -1.727658582 -2.726946982 -3.331052098 -4.03424849 -2.956335726 -2.862811548 -2.436963797 -2.489227206 -3.388338188 -3.255564225 -3.088928797 -3.761305793 -2.439694283 -3.520933654 -3.371828773 -3.329193219 -2.724305522 -3.280478887 -3.171934726 -3.4041923 -3.755320893 -3.160310374 -4.115792432 -3.174678253 -3.425267096 -4.586385372 -2.993853633 -2.867770796 -2.981143873 -1.999731849 -3.022845455 -2.68647772 -2.966542245 -3.361208997 -2.06680181 -2.662596025 -3.967175695 -2.882180931 -2.946149124 -2.12262225 -3.160601081 -3.084929882 -3.505700709 -3.060275241 -2.349355259 -2.44117886 -2.162714124 -1.862037009 -2.179167662 -2.057803851 -3.380191585 -2.823254255 -2.431871626 -2.627181282 -2.441818407 -3.554501585 -2.659841974 -2.914197753 -3.581869842 -3.687226448 -3.61420092 -3.692193887 -2.65337556 -2.910189017 -2.346490508 -2.318501715 -2.790689594 -2.801734616 -3.079914208 -2.491793556 -2.209795517 -3.033506381 -3.024626797 -3.078844504 -1.736575751 -2.311361954 -2.147422204 -2.450292468 -4.159764398 -3.591621843 -3.006287247 -4.057316828 Cholesterol sulfate -4.015940633 -4.156900792 -4.688380167 -3.81691785 -6.041580451 -3.709691675 -5.304039021 -3.317916744 -3.579097487 1.403076359 -5.819300832 -5.671066597 -4.686198059 -6.020494345 -5.923889858 -5.311673812 -4.716909563 -4.226711504 -4.103102158 -4.555483989 -4.366364487 -5.426647575 -3.974221366 -2.831595904 -1.146289684 -1.040986123 -5.860142536 -6.008612335 -5.469342641 -3.969904176 -4.135876767 -7.06273815 -7.213236438 -6.082906213 -5.371194618 -2.586978572 -2.052623355 -5.076414213 -4.310032267 -4.29592453 -5.164757397 -3.828415629 -2.680778071 -5.165866677 -4.421287532 -5.30418891 -6.511042615 -6.214461076 -5.505621451 -2.084714764 -5.192181606 -6.854316847 -4.347714354 -3.713606634 -4.998986063 -6.45514238 -4.52515792 -6.803997059 -2.82561131 -1.856919923 -8.896070101 -8.341528724 -6.319832239 -6.500582604 -5.216800782 -3.936658724 -1.908304747 2.85967005 -3.414180094 -4.55236503 -5.011377208 -4.750224349 -4.188324744 -6.057116358 -4.383525764 -3.216131811 -4.829059738 -5.974861181 -4.28335747 -3.792732799 -6.611386311 -5.099017927 -7.120652704 -7.012854247 -7.044729893 -4.533431744 -4.753627859 -5.707759235 -1.809155548 -0.609040975 -5.151669984 -3.464046189 Hydroxyisocaproic acid -6.967029091 -6.68762594 -6.510717845 -6.566480524 -6.956971503 -5.960324723 -7.269821468 -6.687451503 -6.715331777 -7.211054497 -6.645813739 -6.823024308 -5.574602605 -4.571860069 -4.793257013 -4.842608416 -6.56957193 -5.362185924 -6.314122541 -6.689571507 -6.966135158 -7.330926542 -5.614697869 -5.225219326 -6.8073301 -6.947338705 -5.699194568 -4.803258986 -5.652428951 -6.076592464 -4.853388828 -4.639631542 -5.954526754 -5.395865767 -6.041435087 -6.390925377 -6.075132075 -5.571157536 -6.562131043 -5.745559425 -6.201782839 -6.19500437 -6.261656629 -6.152287263 -4.881169453 -5.984637278 -5.707912304 -5.616620077 -5.646161115 -5.858471651 -6.002202427 -5.567042541 -6.57533296 -5.659409044 -5.754404485 -5.529171246 -5.509536848 -6.493363299 -6.350820518 -5.396096339 -6.711409898 -5.788376297 -5.379611645 -4.759941706 -5.275647228 -6.205799951 -6.03658157 -4.990928155 -5.693548035 -5.416438502 -5.7075441 -5.739295165 -6.046255763 -6.513948039 -5.974584691 -5.930642298 -6.140945407 -5.694899991 -5.916050757 -5.559843936 -5.90005905 -4.441419688 -5.298379162 -5.538912043 -6.122478904 -6.025664405 -5.264785677 -6.052678511 -7.498967296 -7.247113931 -7.301231947 -6.692552963 Octulose-monophosphate -6.547823652 -6.315268231 -6.459605832 -5.358905431 -6.643718286 -5.977218311 -7.008782397 -6.231676006 -5.843463649 -5.865181115 -6.229229377 -6.142145215 -6.036056262 -6.406619147 -6.085323881 -6.914661526 -5.384649261 -5.590122113 -5.509511601 -5.776076826 -5.525944323 -6.07452123 -4.918952429 -5.909519298 -5.687174564 -5.524169817 -5.76413366 -6.390449713 -5.878487357 -7.586089393 -7.459244343 -5.312019922 -5.619409792 -5.683977878 -5.935088509 -5.815589534 -5.412173065 -4.3652377 -5.398592806 -5.563068986 -6.070065596 -5.949967699 -5.675824091 -6.798869024 -5.094989394 -5.48279719 -5.96804453 -5.113637939 -6.452781727 -5.789877709 -5.493134036 -5.986795417 -5.017574558 -7.914668326 -5.858261193 -4.154720927 -5.774234721 -4.413299371 -5.367021148 -4.794219844 -7.087456964 -6.243978366 -5.584041864 -5.000174096 -7.46892227 -6.168791497 -4.796859225 -6.046095113 -6.798335465 -6.490284575 -6.909055835 -6.141043882 -4.786071461 -5.268468963 -5.835194583 -5.887064614 -5.637523658 -5.567180758 -5.766792054 -5.156963328 -5.253638777 -6.297060688 -7.601400195 -4.528675679 -5.813769884 -5.819223802 -5.746571764 -4.551901994 -6.692253124 -6.446296743 -5.291039652 -5.501571587 Uric acid -0.562165494 -0.928452819 -1.101025652 -0.723220516 -1.589924377 -1.039707468 -0.611329117 -1.208377261 -1.220386427 -1.764981316 -2.106766755 -1.523850661 0.42746781 -0.171736222 -0.003387773 -0.299906985 0.208012351 0.376703024 -1.377675017 -1.849608602 -2.178879826 -1.453088004 -0.241170858 -1.388622721 -1.510261147 -1.607188773 0.275650187 0.529703215 -0.602785998 0.245518617 -0.20902951 -0.25085478 -0.385783218 -0.172982592 -2.581834986 -2.183356526 -1.568246914 -1.377151349 -1.5948256 -0.505274798 -2.237234723 -2.020990113 -1.838271945 -0.240087197 -1.440153189 -1.629754137 0.604152534 -0.607442268 -4.41995866 -0.773449806 -0.127879371 0.195327205 -1.525752845 -3.494883967 -1.687726919 -2.06094 -2.199598131 -2.938671952 -1.161608526 -0.808076239 0.216472746 0.016409814 0.406020654 -0.00205862 1.037269075 -0.360573976 -0.749501084 -0.614709821 0.603316583 0.620346307 -0.579022806 -0.265609221 -0.801600481 -0.352021302 -1.669834778 -1.499345242 -1.866309254 -1.044806915 -1.791917907 -1.280124572 -0.097263878 -0.811635125 -0.178318674 -0.168806045 0.090765246 -1.181455818 -1.086301391 -1.785533462 -1.964088213 -1.816772865 -0.984902863 -1.039373811 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Kegg ID Retention Time(min) Precursor Ion Product Ions Polarity Octulose-monophosphate 6.8 319 97 Negative Adenosine triphosphate C00008 6.8 426.1 159 Negative Ketoglutarate C00026 6.7 145 101.1/57.1 Negative UDP-D-glucose C00029 6.5 565 323 Negative Succinate C00042 6.4 117 73/99.9 Negative UDP-N-acetyl-glucosamine C00043 6.4 606 385 Negative Phosphoenolpyruvate C00074 6.3 167 79/63 Negative Glycerol-3-Phosphate C00093 6.6 171.02 79 Negative Anthranilate C00093 5.8 171 79 Negative Ribose-5-phosphate C00108 5.8 136 92 Negative Fumaric acid C00117 5.4 229.01 138.98/96.97 Negative Glutathione disulfide C00122 6.3 115 71.1/27.2 Negative Malic acid C00127 6.8 611 306 Negative UDP-D-glucuronate C00149 6.5 133 115.1/71.1 Negative Lactate C00167 6.5 579 403 Negative Glucuronic acid C00186 6.2 89 43.2 Negative 2,3-Dihydroxybenzoic acid C00191 6.6 193 113/73.1 Negative 3-Phosphoglycerate C00196 3.8 153 109 Negative Maltose C00197 5.8 185 97 Negative Acetyl phosphate C00208 6.6 341.1 161/73 Negative 1,3-Bisphospho-D-glycerate C00227 6.8 139 79 Negative Taurine C00236 4.1 265 79 Negative Inosine C00245 6.3 124 80 Negative Uridine C00294 6 267 135 Negative Dihydroorotate C00299 5.8 243 200 Negative 6-Phospho-D-gluconate C00337 6.2 157 113 Negative 2'-Deoxyguanosine 5'-diphosphate C00345 6.9 275 97 Negative Malonate C00361 6.8 426.12 159 Negative Farnesyl diphosphate C00383 6.5 103.1 59.1/41.1 Negative Shikimate C00448 5.4 381 78.7/189.7 Negative P-aminobenzoate C00493 3.8 173 93 Negative Glucose 6-phophate C00568 5.8 136.05 92 Negative N-Acetyl Aspartic acid C00668 6.5 259 97.1/79.1 Negative Maltotetraose C01042 6.4 174 88.1 Negative Hexose-Phosphate C02672 6.4 257 79 Negative Fructose 6-phosphate C02052 7 665.2 161.1 Negative sedoheptulose-1,7-phosphate C05345 6.5 259 97.1/79.1 Negative Cholesterol sulfate C05382 6.8 289 97 Negative Hydroxyisocaproic acid C18043 3.3 465.2 97 Negative sn-glycerol-3-phosphate 5.4 131.006 85.1 Negative Uric acid C00366 8.8 167.001 124 Negative METABOLITES_END #END