#METABOLOMICS WORKBENCH jumunro333_20210122_144442_mwtab.txt DATATRACK_ID:2416 STUDY_ID:ST001660 ANALYSIS_ID:AN002711 PROJECT_ID:PR001065
VERSION 1
CREATED_ON January 25, 2021, 3:47 pm
#PROJECT
PR:PROJECT_TITLE Plasmodium falciparum metabolomics as a result of treatment with putative
PR:PROJECT_TITLE acetyl-CoA synthetase inhibitors
PR:PROJECT_SUMMARY Plasmodium falciparum is the most virulent species of parasites that cause
PR:PROJECT_SUMMARY malaria. Current drug efforts that are used to combat this deadly disease often
PR:PROJECT_SUMMARY employ pharmacologic strategies that inhibit critical parasite metabolic
PR:PROJECT_SUMMARY functions. Compounds used in the present study have generated resistance
PR:PROJECT_SUMMARY mutations in major acetyl-CoA producing enzymes. Hence, we set out to test the
PR:PROJECT_SUMMARY metabolic effects of these compounds on Plasmodium falciparum parasites
PR:PROJECT_SUMMARY including those on acetyl-CoA production by treating parasites for 2.5 hours
PR:PROJECT_SUMMARY under 10xIC50 of the test compounds. We used a targeted HPLC/mass
PR:PROJECT_SUMMARY spectrometry-based approach to analyze parasite metabolism. We find that
PR:PROJECT_SUMMARY multiple compounds tested in these studies have led to relative decreases in
PR:PROJECT_SUMMARY acetyl-CoA abundance compared to control parasite conditions. These studies are
PR:PROJECT_SUMMARY necessary for understanding pharmacology effects on the most virulent human
PR:PROJECT_SUMMARY malaria parasite.
PR:INSTITUTE Pennsylvania State University
PR:DEPARTMENT Chemistry
PR:LABORATORY Llinás Laboratory
PR:LAST_NAME Llinás
PR:FIRST_NAME Manuel
PR:ADDRESS W126 Millennium Science Complex, University Park, PENNSYLVANIA, 16802, USA
PR:EMAIL mul27@psu.edu
PR:PHONE 814-867-3444
PR:FUNDING_SOURCE This work was supported by the Bill and Melinda Gates Foundation (OPP1054480)
#STUDY
ST:STUDY_TITLE Plasmodium falciparum metabolomics as a result of treatment with putative
ST:STUDY_TITLE acetyl-CoA synthetase inhibitors
ST:STUDY_SUMMARY Plasmodium falciparum cells in culture were treated with respective compounds
ST:STUDY_SUMMARY for 2.5 hours at 10xIC50 values. Metabolites were isolated using 90% methanol,
ST:STUDY_SUMMARY dried, reconstituted in HPLC-grade water, and analyzed by HPLC/MS. Resulting
ST:STUDY_SUMMARY data were analyzed and compiled to generate study data.
ST:INSTITUTE Pennsylvania State University
ST:DEPARTMENT Chemistry
ST:LABORATORY Llinás Laboratory
ST:LAST_NAME Llinás
ST:FIRST_NAME Manuel
ST:ADDRESS W126 Millennium Science Complex, University Park, PENNSYLVANIA, 16802, USA
ST:EMAIL mul27@psu.edu
ST:PHONE 814-867-3444
ST:NUM_GROUPS 3
ST:TOTAL_SUBJECTS 24
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Plasmodium falciparum
SU:TAXONOMY_ID 5833
SU:GENOTYPE_STRAIN 3D7
SU:GENDER Not applicable
SU:CELL_COUNTS 1x10^8
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - 20171106-MMV084978-1 Treatment:MMV084978 RAW_FILE_NAME=20171106-MMV084978-1.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-MMV084978-2 Treatment:MMV084978 RAW_FILE_NAME=20171106-MMV084978-2.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-MMV084978-3 Treatment:MMV084978 RAW_FILE_NAME=20171106-MMV084978-3.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Blank1 Treatment:Blank RAW_FILE_NAME=20171106-Blank1.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Blank2 Treatment:Blank RAW_FILE_NAME=20171106-Blank2.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Blank3 Treatment:Blank RAW_FILE_NAME=20171106-Blank3.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-ND1 Treatment:No treatment RAW_FILE_NAME=20171106-ND1.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-ND2 Treatment:No treatment RAW_FILE_NAME=20171106-ND2.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-ND3 Treatment:No treatment RAW_FILE_NAME=20171106-ND3.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Pool1 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20171106-Pool1.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Pool2 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20171106-Pool2.mzXML
SUBJECT_SAMPLE_FACTORS - 20171106-Pool3 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20171106-Pool3.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-MMV019721-1 Treatment:MMV019721 RAW_FILE_NAME=20180815-MMV019721-1.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-MMV019721-2 Treatment:MMV019721 RAW_FILE_NAME=20180815-MMV019721-2.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-MMV019721-3 Treatment:MMV019721 RAW_FILE_NAME=20180815-MMV019721-3.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-Blank1 Treatment:Blank RAW_FILE_NAME=20180815-Blank1.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-Blank2 Treatment:Blank RAW_FILE_NAME=20180815-Blank2.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-Blank3 Treatment:Blank RAW_FILE_NAME=20180815-Blank3.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-Blank4 Treatment:Blank RAW_FILE_NAME=20180815-Blank4.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-Blank5 Treatment:Blank RAW_FILE_NAME=20180815-Blank5.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-ND1 Treatment:No treatment RAW_FILE_NAME=20180815-ND1.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-ND2 Treatment:No treatment RAW_FILE_NAME=20180815-ND2.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-ND3 Treatment:No treatment RAW_FILE_NAME=20180815-ND3.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-QC1 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20180815-QC1.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-QC2 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20180815-QC2.mzXML
SUBJECT_SAMPLE_FACTORS - 20180815-QC3 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20180815-QC3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-MMV019721-1 Treatment:MMV019721 RAW_FILE_NAME=20181008-MMV019721-1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-MMV019721-2 Treatment:MMV019721 RAW_FILE_NAME=20181008-MMV019721-2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-MMV019721-3 Treatment:MMV019721 RAW_FILE_NAME=20181008-MMV019721-3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-Blank1 Treatment:Blank RAW_FILE_NAME=20181008-Blank1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-Blank2 Treatment:Blank RAW_FILE_NAME=20181008-Blank2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-Blank3 Treatment:Blank RAW_FILE_NAME=20181008-Blank3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-Blank4 Treatment:Blank RAW_FILE_NAME=20181008-Blank4.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-Blank5 Treatment:Blank RAW_FILE_NAME=20181008-Blank5.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-ND1 Treatment:No treatment RAW_FILE_NAME=20181008-ND1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-ND2 Treatment:No treatment RAW_FILE_NAME=20181008-ND2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-ND3 Treatment:No treatment RAW_FILE_NAME=20181008-ND3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-QC1 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181008-QC1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-QC2 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181008-QC2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181008-QC3 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181008-QC3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-MMV084978-1 Treatment:MMV084978 RAW_FILE_NAME=20181220-MMV084978-1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-MMV084978-2 Treatment:MMV084978 RAW_FILE_NAME=20181220-MMV084978-2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-MMV084978-3 Treatment:MMV084978 RAW_FILE_NAME=20181220-MMV084978-3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-Blank1 Treatment:Blank RAW_FILE_NAME=20181220-Blank1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-Blank2 Treatment:Blank RAW_FILE_NAME=20181220-Blank2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-Blank3 Treatment:Blank RAW_FILE_NAME=20181220-Blank3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-Blank4 Treatment:Blank RAW_FILE_NAME=20181220-Blank4.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-Blank5 Treatment:Blank RAW_FILE_NAME=20181220-Blank5.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-ND1 Treatment:No treatment RAW_FILE_NAME=20181220-ND1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-ND2 Treatment:No treatment RAW_FILE_NAME=20181220-ND2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-ND3 Treatment:No treatment RAW_FILE_NAME=20181220-ND3.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-QC1 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181220-QC1.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-QC2 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181220-QC2.mzXML
SUBJECT_SAMPLE_FACTORS - 20181220-QC3 Treatment:Pooled Parasite Samples RAW_FILE_NAME=20181220-QC3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY Plasmodium falciparum 3D7 parasites were cultured in RPMI 1640 medium and
CO:COLLECTION_SUMMARY magnetically enriched to increase the infected to uninfected RBC ratio.
CO:COLLECTION_SUMMARY Following hemocytometer counts, 1x10^8 parasites were measured per condition
CO:COLLECTION_SUMMARY into 5 mL of total media for 2.5 hours in the presence of drug. Medium was
CO:COLLECTION_SUMMARY aspirated until 1 mL remained on each sample, the sample was transferred to a
CO:COLLECTION_SUMMARY micro-centrifuge tube, spun, and the medium was aspirated.
CO:COLLECTION_PROTOCOL_FILENAME Metabolite_Extraction_for_LCMS_2017.pdf
CO:SAMPLE_TYPE Cultured cells
CO:COLLECTION_LOCATION Millenium Science Complex, University Park, Pennsylvania
CO:STORAGE_CONDITIONS -80℃
CO:COLLECTION_VIALS 1.5 mL eppendorf
CO:STORAGE_VIALS 1.5 mL eppendorf
CO:COLLECTION_TUBE_TEMP On ice
CO:TISSUE_CELL_QUANTITY_TAKEN 1x10^8 cells per sample in 1 mL total volume
#TREATMENT
TR:TREATMENT_SUMMARY Plasmodium falciparum 3D7 parasites were cultured in RPMI 1640 medium and
TR:TREATMENT_SUMMARY magnetically enriched to increase the infected to uninfected RBC ratio.
TR:TREATMENT_SUMMARY Following hemocytometer counts, 1x10^8 parasites were measured per condition
TR:TREATMENT_SUMMARY into 5 mL of total media for 2.5 hours in the presence of drug. No treatment or
TR:TREATMENT_SUMMARY "ND" represents control parasites without additional alterations. Compounds
TR:TREATMENT_SUMMARY ("MMV...") are test compounds that were added at 10xIC50 value for the
TR:TREATMENT_SUMMARY experimental duration. Blanks are sample tubes that follow the same procedures
TR:TREATMENT_SUMMARY as samples following the quenching of metabolism. Both "Pool" and "QC" samples
TR:TREATMENT_SUMMARY are combined samples of all samples from the analytical batch on that particular
TR:TREATMENT_SUMMARY day. Dates in YYYYMMDD format are appended to individual samples to indicate the
TR:TREATMENT_SUMMARY batch in which they were processed.
TR:TREATMENT_PROTOCOL_FILENAME Metabolite_Extraction_for_LCMS_2017.pdf
TR:TREATMENT_ROUTE Transfer to media by pipette
TR:TREATMENT_DOSE 10xIC50
TR:TREATMENT_DOSEVOLUME 5 uL or less
TR:TREATMENT_DOSEDURATION 2.5 hours
TR:TREATMENT_VEHICLE DMSO
TR:CELL_STORAGE Temperature and gas composition controlled incubator
TR:CELL_GROWTH_CONTAINER 6-well plate
TR:CELL_GROWTH_CONFIG 5 mL in each sample well, 1x10^8 infected red blood cells per well, conditions
TR:CELL_GROWTH_CONFIG performed in triplicate
TR:CELL_MEDIA RPMI 1640 containing Albumax, Gentamycin, Hypoxanthine, HEPES, Sodium
TR:CELL_MEDIA Bicarbonate
TR:TREATMENT_COMPOUND MMV084978, MMV019721
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Once samples were obtained, metabolism was quenched with 90% methanol containing
SP:SAMPLEPREP_SUMMARY 0.25 uM labeled aspartate, cells were centrifuged, and the supernatant was
SP:SAMPLEPREP_SUMMARY removed by nitrogen drying. Sample was reconstituted in 3% HPLC-grade methanol
SP:SAMPLEPREP_SUMMARY and run on the instrument.
SP:PROCESSING_METHOD Wash, spin, quench, spin, dry, store at -80 C until run on the instrument,
SP:PROCESSING_METHOD resuspend
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACTION_METHOD 90% methanol extraction
SP:EXTRACT_CLEANUP Centrifugation and nitrogen drying
SP:SAMPLE_RESUSPENSION 100 uL 3% methanol with 1 uM chlorpropamide
SP:SAMPLE_SPIKING 0.25 uM Labeled Aspartate, 1 uM chlorpropamide
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Ion-pairing method using reverse-phase chromatography setup.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME Waters XSelect HSS (2.1 x 100 mm, 2.5 um)
CH:COLUMN_TEMPERATURE 30
CH:SOLVENT_A 3% methanol, 15 mM acetic acid, 10 mM tributylamine
CH:SOLVENT_B 100% methanol
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Data was centroided using MSConvert and converted to .mzXML for utilization in
MS:MS_COMMENTS MzMine and El-Maven software.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized and blank subtracted peak area
MS_METABOLITE_DATA_START
Samples 20171106-MMV084978-1 20171106-MMV084978-2 20171106-MMV084978-3 20171106-Pool1 20171106-Pool2 20171106-Pool3 20171106-ND1 20171106-ND2 20171106-ND3 20171106-Blank1 20171106-Blank2 20171106-Blank3 20180815-ND1 20180815-ND2 20180815-ND3 20180815-MMV019721-1 20180815-MMV019721-2 20180815-MMV019721-3 20180815-QC1 20180815-QC2 20180815-QC3 20180815-Blank1 20180815-Blank2 20180815-Blank3 20180815-Blank4 20180815-Blank5 20181008-ND1 20181008-ND2 20181008-ND3 20181008-MMV019721-1 20181008-MMV019721-2 20181008-MMV019721-3 20181008-QC1 20181008-QC2 20181008-QC3 20181008-Blank1 20181008-Blank2 20181008-Blank3 20181008-Blank4 20181008-Blank5 20181220-ND1 20181220-ND2 20181220-ND3 20181220-MMV084978-1 20181220-MMV084978-2 20181220-MMV084978-3 20181220-QC1 20181220-QC2 20181220-QC3 20181220-Blank1 20181220-Blank2 20181220-Blank3 20181220-Blank4 20181220-Blank5
Factors Treatment:MMV084978 Treatment:MMV084978 Treatment:MMV084978 Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:Blank Treatment:Blank Treatment:Blank Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:MMV019721 Treatment:MMV019721 Treatment:MMV019721 Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:MMV019721 Treatment:MMV019721 Treatment:MMV019721 Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:MMV084978 Treatment:MMV084978 Treatment:MMV084978 Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Pooled Parasite Samples Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank Treatment:Blank
1_3-Bisphosphoglyceric acid 0 0 0 0 0 0 0 0 0 0 0 0 3544667162 3809507430 3203609536 3398983950 2854548517 2488503549 3203700389 3256949602 3296622555 47650.95 15102.7 4149775 15413880 18448890 3562683055 3553647491 3260076437 3576623840 3676598590 3536408716 3301221904 3610536900 3417540020 0 0 2171632 6997836 8976725 323041789.6 190579111.5 239374794.2 368480531.9 268050541.6 290015524.2 391906373.6 383160948.5 390352854.2 270394.3 4093425 1535114 65817.1 2557881
2_3-Diphosphoglyceric acid 0 0 0 0 0 0 0 0 0 0 0 0 3544667162 3809507430 3203609536 3398983950 2854548517 2488503549 3203700389 3256949602 3296622555 47650.95 15102.7 4149775 15413880 18448890 3562683055 3553647491 3260076437 3576623840 3676598590 3536408716 3301221904 3610536900 3417540020 0 0 2171632 6997836 8976725 323041789.6 190579111.5 239374794.2 368480531.9 268050541.6 290015524.2 391906373.6 383160948.5 390352854.2 270394.3 4093425 1535114 65817.1 2557881
3-Phosphoglycerate 292379658.7 285680912.8 265286697.6 174994140.2 193037479.6 197072808.2 190536383 197309784.9 221753885.3 151492.9 2428642 2400547 306451736 353740621 300168672 280882938.9 202491414.9 480576700.2 278126785.1 347897147.9 369680250.2 102810.5 161434.3 774400.1 1287676 1256454 886468824 862183723 941028518.7 1003396784 966334884.2 896924979.3 841452134.8 1040417759 938883231 37465.08 63690.04 1016499 1739861 2197179 33267755.59 16646612.66 21299821.85 29402898.4 22830527.58 20547188.8 71346631.22 63008809.57 62211587.93 223458.6 335977.6 121155.6 61950.45 101701.8
4-Aminobutyrate 51905526.36 51956761.66 50646686.86 46400563.82 46492523.22 45494781.15 53967121.51 53475644.01 55966084.94 172259.4 676324.6 546308.8 90519230.86 102847331.7 93982258.32 106521769 96300117.07 98842541.27 104719667 92456852 91530683.9 1949385 1796232 2451004 2422178 2720425 178629106 147591154.8 147466625.5 147420558.5 164067481 151346891 157344691.2 172749843.7 151411641 2967126 2675160 1904984 2448180 809502.5 10813084.27 8981556.541 9672434.718 9679136.104 9208454.858 9309092.057 15669921.91 13600335.29 13121572.36 317519.1 77812.2 215550.9 347297.5 90241.38
4-phosphopantetheine 0 0 0 0 0 0 0 0 0 0 0 0 588285.3096 437007.1613 390814.6938 377518.3811 357887.9778 830627.7298 558928.9069 538431.0438 572314.5444 27154.5 7175.255 7131.569 14482.73 35806.2 4143791.643 3607496.955 4022186.227 3394812.869 3541604.158 3386663.964 3722134.513 4256072.188 4232117.403 13907.69 53487.62 83161.47 39686.32 35888.77 68740.54811 70398.33441 72653.77837 59601.86799 54212.77325 68548.23979 108670.1597 102226.5981 111484.6639 0 0 0 0 1425.946
4-Phosphopantothenate 265147028 262880337.4 265179902.4 225935555.6 220369031.4 216218571.4 294640023.6 314585566.5 316045211.3 0 150058.2 189469.6 157197546.4 167801280.9 140957779.9 112578167.1 87506298.9 94846006.87 133958226.9 140883096.8 143409113.9 107261.4 168140.1 172321 158462.9 210623.8 970327316.3 828316910.7 892618984.4 624630215.6 712177065.6 626634261 742214095.7 847549983.5 830154940.5 80187.58 39083.57 320460.9 540658.9 267273.9 17194757.87 13775232.11 14861568.9 16679464.49 15371580.47 15298249.64 20936606.77 19031489.26 20932784.16 0 0 0 4298.241 0
5-aminopentanoic acid 0 0 0 0 0 0 0 0 0 0 0 0 275250712.4 295377287.8 266677106.7 258670611.5 249293061.1 252553620.7 280260866.1 265943306.6 264483761.2 4931982 5260536 9326413 7222788 6807416 1129096331 870611537.3 1228606381 897230002.2 772655462 778146348.8 1056602094 1046321758 947710741.5 2794713 4166555 2604450 3793068 1972173 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5-phosphoribosyl-1-pyrophosphate 0 0 0 0 0 0 0 0 0 0 0 0 8256108.943 11874605.5 6713417.899 5662153.301 4432617.145 5478005.82 9845993.611 7903280.107 6583983.765 0 1488.858 0 30277.52 15480.76 19931561.92 27771368.2 20080846.94 11234574.23 25739987.73 24195824.88 29266417.29 25438513.27 18152862.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6-Phospho-D-Gluconate 102726983.7 104484098 99174912.12 85328359.37 93802114.96 92394324.77 99561650.5 101753585.4 112092701 6585.119 220463.8 261158.7 49923968.88 56357803.37 47581287.09 50559743.16 37404525.9 43219610.24 41298659.75 54487290.91 55636036.17 5863.215 6883.141 8621.239 49406.91 83920.59 229978891.3 253425896.6 295792590.9 255516511.8 251073051.9 219543342.2 225802981.3 271871389.2 268783696.9 14310.95 12653.63 98546.2 319272.7 275238.7 5510366.637 3436229.366 4263192.007 4962212.444 3986109.111 4320068.275 8639484.579 7621733.969 7990503.059 3104.93 21713.84 1441.685 1751.327 7615.068
acetyl-aspartate 2627721.711 2457570.886 2552728.106 2716376.927 2336328.461 2274353.452 2503847.924 2694111.664 2637353.255 53213.89 37304.43 66610.74 6290960.36 7408845.7 5934648.511 7218010.355 5478502.373 20067459.16 7509882.966 8163582.146 8197045.133 965137.9 811621.3 1244476 782321.1 785343.1 14850956.28 13652974.41 14460092.36 14079895.43 13998799.17 12629304.63 13191535.3 15526775.5 14776548.41 1456057 1482294 1483108 1431432 1367323 843263.56 668641.2147 727616.9082 868988.9452 697752.6391 672955.5521 1415573.934 1221735.308 1236821.418 174978.8 57625.52 69104.74 94113.12 29009.79
Acetyl-CoA 31310.58 157853.8 81094.27 1856915 512068.8 2638670 3525515 1266535 1252974 0 9706.645 2444.733 4668527.285 5527078.173 4911161.48 1203060.038 827885.4425 1022708.251 2492864.758 2283776.571 2090874.664 0 0 0 0 0 23624201.31 21660958.77 31100973.93 6513866.788 7833784.174 6645799.181 15969690.47 17715817.17 17459797.93 0 0 0 3313.041 0 472714.4565 364642.6892 488895.1465 109290.0042 85539.16818 99843.04898 1592916.537 1399078.565 1474516.375 0 3880.59 2349.233 0 3232.855
Acetyllysine 0 0 0 0 0 0 0 0 0 0 0 0 3525383.112 934805.7181 2149472.971 1286820.316 422468.1721 175916.0211 380246.1846 2359468.132 2274959.739 125514.4 68299.84 60605.95 31863.88 84903.74 19384325.09 15617318.25 16010722.26 6380029.012 7362026.856 7907023.871 11221695.59 9558507.122 9406849.663 75665.17 115102.4 63095.7 40600.99 99817.77 314242.1508 252668.6884 237480.3823 127761.7316 131103.2105 126430.2568 214523.2355 169469.3343 186565.8271 9113.703 1352.363 2108.179 3584.208 2403.049
Aconitate 6226491.037 6112650.734 6339858.413 8135948.377 7416340.408 7405547.261 5689759.742 6656868.808 6351116.138 72744.05 96715.3 122409.9 7824622.816 8978138.405 7027041.367 8253691.13 6985420.978 8616644.022 10073044.6 9941974.249 10182598.74 2611474 1654649 2338796 2187600 2264313 21834950.8 16455342.28 26273581.3 21357223.03 20563323.16 16935414.44 24551432.08 22824240.95 24874028.32 1185754 908673 1254405 1335771 1231199 11323661.72 7045243.2 1172206.441 7045243.2 1489140.676 6441636.849 15302631.13 7149237.94 1124213.792 9080514 4840388 9249938 9829185 2226191
ADP-D-Glucose 3510748.506 3110464.968 3143873.932 3131857.188 2982521.76 2731380.999 2737493.207 2942419.57 3117154.57 0 0 0 5132387.694 5625672.854 4439629.754 5249775.865 4932221.172 4172300.034 5025553.501 4680532.216 4686478.082 0 0 0 0 0 18579713.15 17615959.6 16602610.57 18173018.45 19663965.5 16978980.65 17753135.98 19445486.33 16574747.73 0 0 0 0 0 243880.0679 157088.8004 172924.8425 232199.7628 186502.4315 160553.3318 386449.7758 368409.2667 374283.0239 0 0 0 0 0
a-ketoglutarate 116313705.3 116929702.3 130278795 121531628 118972132.6 118912936.7 149107071 163506477.3 170676232.4 308592.9 331376.2 341082.3 111701833.6 123663726.5 93181544.69 112126377.7 98853753.59 110448013.7 110151192.6 116659970.2 117282746.3 2155628 2051259 1548026 1307755 1026645 498348708.4 502908797.7 496330281.7 445352236.9 644625564.1 489783039.8 523957146.8 538765218.7 529302227.3 2812728 3001657 2941457 3670888 3257294 11387695.5 7490627.738 8956446.568 8506536.171 7596620.688 9321199.729 28801053.97 23804739.33 22768470 431674.1 206741.4 276251.8 279099 140738.1
arginine 25558148.11 26057456.97 27456649.97 36510403.54 32666182.09 32542511.28 19719894.65 20752279.6 20450820.29 3546360 1875959 965547.3 14991078.18 16139102.43 23907212.66 24258408.99 29490015.78 13324001.81 27012108.6 13833088.6 15502400.07 1613424 26755410 18829990 5018222 5800569 22610489.7 41545928.2 16386769.5 41545928.2 41545928.2 41545928.2 7972740.425 40703297.27 14161508.16 9146711 114625100 31430230 26744340 25783260 4022909.4 4022909.4 4022909.4 4022909.4 4022909.4 4022909.4 2540487.472 1923869.826 3479385.699 8765466 2485926 2703560 3514293 2645302
asparagine 48522829.66 55395998.18 47940599.25 39679272.7 43513863.3 44129058.97 42856623.66 40049546.46 43009863.96 142176 3292.513 45770.29 118003133 100639721 99561138.71 106891150.4 98136975.83 83878177.1 112113709.1 95928743.81 90271035.78 2010165 3229643 7064477 1959924 2246092 682833463.4 271996542.5 220577204.5 209556814.1 230728466.2 228852771.7 250462756.5 304240816.3 243801939.6 78518.8 5238888 33298.85 3144070 2205625 10723663.24 7781128.356 8334120.488 8880380.618 8612341.697 8822757.069 15989916.57 15165116.55 13214503.09 232337.8 28038.94 64390.65 102890.5 21874.76
aspartate 1057703603 1113726758 1019622441 617245706.3 663913625.4 658748167.6 812626491 783406398.9 835669338 427959.5 264550.6 259362.7 1976534656 2236913342 1928097261 2752376989 2241152972 2470220260 2513311985 2328959522 2367822808 8796339 12807230 18729540 8759364 12223960 6718311715 5938829809 6322078673 7243480557 7310452556 6906739426 6964870857 7730610666 6798724893 13468050 12599970 8455663 14898160 8966879 69571429.65 48520195.62 59470523.45 89973852.98 81900573.83 85660262.21 114857503.7 95877874.61 86750520.81 19032.41 150223.1 112353.4 54601.08 33867.92
biotin 0 0 0 0 0 0 0 0 0 0 0 0 534124.6329 590684.5226 576457.4419 534349.738 624510.5804 600353.1697 583262.4376 502041.8091 533674.8532 0 0 0 0 4293.673 1586197.276 1040982.136 2152922.621 1337392.755 793708.4849 1206200.676 1516746.855 1867389.99 1725682.048 0 8002.393 0 8466.402 7843.735 29299.96381 21362.36406 17247.77944 17914.73677 19949.00046 25988.7385 248705.661 197477.7088 196322.8377 1102.653 0 0 0 2377.21
CDP 22391864.23 18752310.97 21725268.95 11218695.85 11905678.61 11373858.22 10689220.77 12554071.89 13742216.15 0 20670.82 3200.181 8672458.071 11816837.07 10859667.68 22932139.93 19765263.64 21894628.28 15055892.14 20161234.79 20901859.69 0 0 20693.01 4869.286 41274.92 26177461.36 39382998.75 25401254.8 58136938.49 70183659.53 55458295.57 37317459.15 42984342.76 47599174.52 0 0 31605.18 28195.96 14626.77 595701.7901 454162.962 602269.6658 1433297.598 1270986.133 1460295.348 739137.5937 788399.1937 796426.4991 6612.36 5235.603 0 0 1692.703
CDP-choline 0 0 0 0 0 0 0 0 0 0 0 0 3068316.991 3538383.164 3108565.139 3606649.878 3083462.45 2892912.304 3521874.769 2375994.865 2103317.152 0 0 0 0 2877.398 15659645.08 13264291.8 11475428.76 10218820 16502718.2 15432144.15 12016529.03 17965372.54 16472152.74 0 0 0 0 0 32476.32819 36275.81274 40774.97773 40701.3226 39151.40716 12084.4922 57548.49578 54286.85248 66657.98727 0 0 0 0 0
CDP-Ethanolamine 0 0 0 0 0 0 0 0 0 0 0 0 72635245.25 72577667.26 76069631.65 79647618.93 82672897.09 93810528.31 79508420.93 48917463.41 93965974.03 102465.7 106346.7 39759.59 63089.93 110812.7 290385148.3 153503435.3 132933450.6 146256559.9 208034197.1 190932324 155311478.2 249260025.9 219357238.4 161002.2 30978.35 0 150804.5 46784.91 860053.5995 692373.811 796098.5841 1032415.1 953787.3733 757846.3403 1112766.561 988957.5959 1067936.868 0 0 0 0 0
chlorpropamide 0 0 0 0 0 0 0 0 0 0 0 0 263805980 263805980 263805980 263805980 263805980 263805980 263805980 263805980 263805980 260051200 247145200 350190000 233441000 228202500 2362397.933 2362397.933 2362397.933 2362397.933 2362397.933 2362397.933 2362397.933 2362397.933 2362397.933 7462080 5086874 6516850 7918294 5481134 43148091.11 43148091.11 43148091.11 43148091.11 43148091.11 43148091.11 43148091.11 43148091.11 43148091.11 237612300 207646200 251463700 211214300 207189100
Citrate/Isocitrate 84360410.72 101668903.9 90412855.79 109517978.1 150346357 158320021.5 103975234.5 98024579.65 83594945.67 233300.63 246217.7 770831.8 236747331.1 282782236.1 251642875.8 274702454.6 194783552 357181944.6 253885293.8 356267339.2 374880976.2 9663544 8227499 16953910 13456180 14620400 499125160.2 565422251.9 866098266.2 647837765.6 562408736.5 523997631.5 623031753.4 763295090.4 741308276.9 6600714 5781659 11557810 17070540 16539340 91964559.78 33301933.6 14248472.26 32891157.63 14121087.75 55730366.8 183265932.7 95956330.77 62132295.34 88546540 9338452 27685730 32146790 8792156
CMP 45423027.69 48899072.86 35952866.45 16914345.91 18943789.38 17574774.05 11788423.1 11132403.45 9610620.974 0 0 0 9533907.934 4965906.22 9877212.246 21666587.84 22309670.87 28268792.58 21740572.56 22597519.21 23224157.69 62224.44 23585.79 98749.82 40936.57 58303.22 94061486.98 84262264.93 65685724.48 160803425.2 164035933.4 124393382.8 97702824.44 115674884.7 106083020.4 54727.23 9501.831 17731.34 71367.68 16830.34 343863.4999 307805.1328 311739.5669 711447.7808 646314.8473 719121.7413 866524.9973 757497.2198 825305.8724 0 0 0 0 0
coenzyme A 0 0 0 0 0 0 0 0 0 0 0 0 832985.936 1150619.454 1068705.311 1043835.441 789985.1205 1220998.318 903492.7669 1154503.651 1212558.42 1646.603 0 68507.23 208635.2 240310.6 4987684.047 4598273.89 4637314.932 7095243.655 7861394.383 6147284.566 5702302.826 7039278.469 6570148.063 0 0 14560.58 121641 115746.1 94145.31657 86983.42592 110891.1638 129037.296 108244.6406 51962.48098 51598.10819 87410.31814 89410.1008 0 11941.1 4712.583 0 5332.19
CTP 0 0 0 0 0 0 0 0 0 0 0 0 72672714.36 85234601.25 78103371.69 143233048 122293914.9 126736818.3 97492285.99 123813556.4 130318095 0 0 20964.32 304889.4 455826 109068135.3 154399533.5 141465121.2 279978454.7 206381330 222229647.2 165061275 172243421.4 175335866.8 0 0 18323.04 153918.3 203215 2942438.479 1822449.722 2628129.844 6034466.019 4185601.457 6663368.613 3278135.377 4424101.668 4110085.572 1330.395 210190.7 125487.7 0 280457.4
Cyclic-AMP 0 0 0 0 0 0 0 0 0 0 0 0 825988.7564 894864.5087 864212.529 771422.4504 809565.0198 869252.9854 886088.7161 739921.8613 776164.7302 0 5922.051 0 0 5361.743 3008628.226 1995655.53 2174010.149 1960792.304 3077632.294 2346436.769 2273192.013 2684083.159 2569132.601 0 7144.521 0 0 0 77378.59773 83902.30077 68298.98536 56421.36283 56033.03184 40761.63374 103920.6949 95220.30835 104972.459 0 0 1855.848 0 0
dAMP 617953.1385 612418.6703 554762.5985 637729.6564 697068.7293 653830.6118 230989.0402 462273.3365 415919.0789 0 0 0 1150426.191 1161955.074 1111870.428 1273666.103 1117228.437 1143219.429 1147332.902 1339021.335 1332747.176 0 0 0 5148.041 0 4653334.893 4788556.13 3459597.436 4723377.982 7640739.77 5355167.987 4551898.78 5019385.469 4706151.403 0 0 0 0 0 50994.39123 43270.0413 43301.18677 82967.07068 54980.31957 61616.53818 56580.68037 63957.92553 62852.99812 1559.198 0 0 0 0
dATP 0 0 0 0 0 0 0 0 0 0 0 0 24196524.88 26439286 22653587.43 31608856.87 25316104.92 24752142.09 22186039.44 28988334.46 29383990.25 0 0 11247.62 76600.05 162461.2 44656457.89 63752373.45 67119454.38 79830580.85 73053336.45 67332313.98 59935836.24 66320078.61 64477279.53 0 0 7176.364 414846.4 370389.3 2131036.366 2197513.746 3346316.099 4260184.673 1634893.856 3676501.486 1680189.494 4814735.588 4009174.274 0 988542.7 191444.5 0 857474.2
dCDP 2155367.38 1726039.695 2125612.866 2587941.228 2945907.206 2751881.45 2268412.253 2595709.596 2997590.798 0 0 0 2176974.667 2501573.62 2094013.799 3425039.208 3067925.124 3287579.471 2702727.03 3155664.357 3192905.975 0 0 0 0 0 7236223.51 9909048.15 6803674.266 10118127.54 18143222.93 11069149.37 8226971.126 10110820.84 10639852.89 0 0 0 0 0 148198.9822 110405.3879 142532.6815 175773.2257 163395.8769 168517.5187 166314.198 161351.7474 171739.611 0 0 0 0 0
dCMP 0 0 0 0 0 0 0 0 0 0 0 0 1697943.735 1925261.785 1566512.66 3306478.756 3198488.106 3223228.888 2596299.353 2871191.511 2848785.309 0 0 3100.311 0 2141.192 14908629.55 16303384 13324207.95 18714496.72 22898053.08 18974148.85 17254843.64 17841624.49 17616980.96 5680.073 0 7335.787 0 0 201940.7909 154119.5111 247218.2969 354654.8937 235717.8589 333752.6886 391207.3378 436284.4849 321840.6602 0 0 1357.672 0 0
dCTP 0 0 0 0 0 0 0 0 0 0 0 0 14592433.82 17613622.39 13830657.76 19838957.38 16306588.41 18133358.75 14321416.8 19480974.13 20068086.13 0 0 0 11934.44 6501.162 25395707.03 35220040.95 36777372.17 49351432.26 42692306.28 39032930.35 34405714.09 39624115.37 39073473.69 0 0 9948.564 11559.13 13338.84 647756.757 390745.7149 455133.1325 652850.2287 411191.7383 757361.1107 615139.1514 726919.0572 769584.218 0 64506.8 18984.63 0 60612.3
dGDP/ADP 237113926.9 205967417.9 224503173.3 214517890.7 218290730.3 210461554.4 238037768 273024507.5 282748275.7 62109.96 255707.8 444641.2 182961542 219310829 184469176 219861441.3 207216837.4 369604189.6 212197973.4 231266362.9 232925320.6 285235.6 225692.8 1216371 950568.1 1694365 590708983.6 739164455.6 578015889.6 611476059.5 936344787.8 666767133.6 627853404.6 728874298.7 718459504.2 15702.75 18266.03 949629.6 3574622 2309403 15850849.63 11517046.56 13103755.1 16347763.07 14343298.73 14669806.39 16963396.81 16385120.02 17725082.15 593374.4 436454.8 218721.3 209263.2 241843.9
dGMP/AMP 46966583.35 43154445.52 45530652.24 49023070.01 49659851.81 47753125.64 57676894.39 60749170.15 60605374.51 193468.6 348118.2 319420.9 54853236.95 60255954.54 52054630.67 52242423.31 49330302.11 60984866.42 54304929.7 54600868.61 55814582.72 1256471 996665.4 2129444 1163175 1136259 645694392.8 652784507.6 420981700 395675757 802360225.1 539440878.9 520349682.9 585713588.8 561443036.4 1533815 803324.3 1574016 2419329 1539358 4312684.068 4059083.572 4379956.083 4505216.134 4412359.552 4156960.085 4326291.564 4341155.923 4939075.447 364884.5 51918.12 29921 38744.33 17934.2
dGTP/ATP 0 0 0 0 0 0 0 0 0 0 0 0 1529985510 1723596328 1465673020 1519707988 1313887318 1233987130 1472192403 1513126833 1512719994 6131.783 5971.246 3233750 10353810 14241400 3254082721 3361204948 3486894542 3143315025 3376094826 3139725255 3185234640 3642819623 3430203077 0 0 5593574 36178020 42507300 81549441.43 69093198.64 184779640.7 203992674.1 42484319.54 180932972.2 53852743.79 234634858.7 113398082.4 846308.4 64773910 13889490 200986.8 39142210
Dihydroorotate 8430891.229 9117210.923 7983802.052 115542306.1 102458881.1 101236637.9 16638524.18 18184573.88 17960315.52 3739.777 8933.988 20928.79 7073995.51 6450603.851 6882170.882 4038240.998 3198044.679 3545869.629 4559199.31 4413815.33 4413146.558 839512.4 136379.5 192965.1 698792.6 139912.7 12081910.29 10502728.67 8976672.868 3523015.972 5411121.607 4952985.258 6361136.907 9211006.297 8721535.561 649276.8 138936.1 224153.3 635224.6 421191.2 2984524.696 2146966.936 2426448.687 744130.4646 738262.9278 563372.0985 3712937.113 3272631.581 3032381.362 57153.9 8935.004 21824.47 2896.239 5177.089
dTDP 11362008.93 9306552.59 10947154.29 6926272.963 7410066.705 7476372.845 8305275.821 9826273.564 10199947.44 0 4548.799 0 4863177.072 5567631.105 4506266.643 9285286.249 8059419.643 8263677.268 7301579.101 8087671.249 8560061.644 0 0 8297.166 6322.846 0 25409511.68 34969157.55 24886191.96 38768486.18 59512717.27 38883309.25 32891353.64 37575345.9 37373556.1 0 0 0 0 0 267214.0434 214309.9836 237305.2842 466201.4815 430679.8553 467293.4805 405504.8963 393735.4267 423354.5337 0 2310.124 0 0 0
dTMP 2651243.128 2268464.522 2305943.929 4414526.022 4410705.758 4210031.266 1799840.908 1972904.118 2284165.157 0 2835.657 2216.509 1305160.657 1213645.543 973578.2911 2095285.958 2174084.024 1788532.234 1581307.417 1718831.805 1740419.425 24995.44 40611.48 29660.45 15556.63 14914.34 26041920.39 25303700.63 10154570.94 21349802.06 40402799.32 27289502.42 23128999.22 23107701.12 21105595.72 7140.515 0 19972.53 13380.7 7106.117 115887.9027 115565.5424 103162.931 187407.2591 196261.4952 126355.6481 178648.1884 158090.9839 191845.9424 1251.407 1038.936 1639.167 3203.987 0
dTTP 0 0 0 0 0 0 0 0 0 0 0 0 66735239.66 72454198.28 60289277.87 91232463.15 75055731.46 68419273.31 72244600.57 90389895.32 91044808.69 0 0 16191.95 75631.22 102546 181828370.3 224205307 236233235.6 280111741.3 239817307.2 232108583.6 226491550.6 230753219.6 224144745.7 0 0 35130.1 362660.6 392491.2 4539683.854 2832207.188 5912798.775 8812365.514 1438873.311 7175243.929 4534309.752 9913919.91 7329296.492 996.3541 986189.6 223616.5 0 775661
FAD 3903384.259 3563071.2 3793826.594 3826162.81 3727946.524 3336750.781 3632768.784 3931301.98 3826367.069 0 3177.657 0 1705025.065 2029175.274 1755651.494 1997380.233 1943030.252 2520620.655 2168207.865 1669973.163 1599133.018 0 0 0 0 0 8458012.466 7363739.027 7312374.773 6589538.609 8786612.531 7108077.054 7598227.802 8175575.212 7682547.275 0 0 0 0 0 117161.2255 85795.96028 84094.16003 101566.6637 98122.60928 102331.0501 153563.1923 118944.3044 126568.6557 0 0 0 0 0
FMN 344209.8517 333166.3227 365694.2404 348981.606 334522.4912 310475.4791 410386.2116 461628.0788 359931.0864 0 0 0 311206.1809 339627.0683 281402.5569 284017.9695 319550.3397 355221.3005 306792.4538 332183.9823 320945.7368 0 0 4953.936 0 0 981054.1878 903772.9758 1177241.364 1051143.111 1229031.379 1066113.03 944000.3713 1058586.704 940192.9965 0 0 0 0 0 14288.96934 10458.18077 11516.96308 17288.39102 13729.53274 18679.86144 76387.86764 71675.43206 80213.4996 0 0 0 0 0
folate 11897724.77 11136147.09 12957704.35 11846448.89 11291683.2 10553713.44 11913065.06 14015593.58 13309023.81 0 3396.224 0 7607413.234 8095432.05 6365618.117 8651703.59 6297517.805 5716064.016 8138863.001 7663296.027 7691649.396 0 0 27170.29 6634.734 0 40781798.15 33499102.17 37220685.15 36173709.66 39826889.93 33250886.21 38415384.7 37778985.79 33174454.61 0 0 0 0 12738.68 430255.0121 320391.784 389288.3816 388072.0799 370758.1607 408818.0681 603958.0493 524927.7451 596450.1267 0 0 0 0 0
Fructose-1,6-Bisphosphate 93537303.91 88634308.1 80268202.69 100968032.1 88139061.43 87277240.86 101629718.7 101093403.1 106814044.7 0 2946306.4 3702177 231786876.6 259096220.8 209130338.8 221452041.8 195274697.2 182526794.5 200438536.6 215235351.9 218846019.6 0 12418.85 235857.4 579828.6 625147.5 280117197.9 291030477 301828575.9 269670158.5 269341788.9 247252200.4 235920288.7 299784716 279061040.6 0 0 132279.6 242848.4 194098.4 18078655.91 11127968.13 12794974.17 15883956.26 13181885.01 11135704.09 20870337.5 19828087.88 20165704.61 30923.34 94602.61 12546.7 1529.527 11159.15
Fumarate 42795136.42 45029068.49 44945617.12 61380615.18 60383889.31 58146559.37 61401424.72 62517535.24 65988620.8 206879.1 285305.1 273181.7 24418128.58 25500009.78 20136542.99 23807771.15 23759683.06 27681497.11 25950981.53 24348638.78 24454027.55 2068872 869006.7 1058567 1534284 793229.8 100237865.5 76774674.79 83356314.65 68599909.33 78551255.98 78581139.87 84472861.19 90647260.24 82430940.31 1075170 1258015 1488286 1225153 1093637 4987087.999 3073685.29 3702987.295 4606422.488 3792206.717 3493175.254 10738480.11 9856051.549 9171940.198 243065.2 117042.3 108667.1 115069 91572.8
GDP 19441993.17 16347664.97 17398802.14 14162030.65 16010878.59 15138010.1 17084422.73 19498480.68 20429677.12 0 69134.34 20603.19 8765021.483 10876409.44 9837242.585 15148474.72 12001641.64 13516189.19 10354377.21 12592824.92 12804499.18 12325.24 0 9369.864 65290.77 57106.3 26025893.04 37544969.4 24406188.27 34593472.24 52382313.98 35988524.23 30585444.66 41608805.66 39835362.65 0 0 16877.06 39869.59 40433.66 830638.313 634266.3497 864861.5868 1081970.784 868618.1859 1233626.898 827978.5112 832904.4127 866060.9171 29598.11 11684.25 2297.808 2104.693 4067.123
glucono-lactone 3079684.628 2849716.417 2469781.778 2403968.017 1610026.05 2108089.614 2206177.173 2024103.453 2232109.774 567124.4 287947.6 119980.2 40767294.49 46396389.3 42067092.39 48269986.73 36749058.49 36935637.33 43373972.29 26154115.68 40864619.27 2141867 5893986 1805453 1940464 1955677 45449704.15 12058356.28 8315043.61 9079311.44 16040025.47 13959005.46 9564470.298 28498930.57 24989874.19 549886.5 289984.2 1060510 225884.1 886772.1 2793030.716 2049270.191 2235199.033 1941227.959 2188218.176 1048525.442 3073322.479 2838530.107 2694085.37 101825 52671.82 87521.73 78395.69 40634.11
Glucose-1/6-Phosphate 42893920.82 47719144.41 42594217.85 27591721.18 28639706.07 30199270.23 34766111.51 36154946.78 36730062.39 0 19891.87 10419.75 14968757.28 15506106.78 14492369.39 18719719.5 14083770.29 22801098.73 16866985.99 16025958.12 16663612.6 21913.16 32732.09 44548.94 43078.77 49867.34 120755043.4 99708680.07 100072805.1 107265031.6 114670273.7 106186233.2 104247402.5 117699335.5 110036146.1 45929.25 10763.43 120642.7 156676.8 77849.38 807353.6597 584111.079 374088.2669 744391.2718 676635.0757 708097.2375 1471930.035 1400871.559 1453416.543 0 0 0 0 0
glutamate 9256030555 9033380844 9415146488 8621367550 8152670638 7805834685 9316873599 9849198409 9883430925 1169072 1373959 1539629 8089519473 9509745244 8480360183 9603243931 8729851721 9203691565 9319863329 8276961188 8355849469 31633510 37123360 43578820 30391360 39371700 20817986500 17472022904 18830176663 17993730946 19734174545 17691531851 17948615668 21240116051 19532713143 23035100 12373590 9398808 26262690 14941020 779718459.4 604880398.9 695843759.4 698635799.2 665954047.5 670941289.7 1122733796 954930603.1 905679615 47865.07 816255.1 763611.6 288794.9 229119.9
glutamine 594069558.3 594333734.2 605256370.3 555059049.9 530543626.1 520689196.1 545117375.8 570373132.2 574657319.5 1176949 13251.08 272325.8 480200048.6 436142624.5 419188468.1 477787502 420767514.8 450693513.2 468263343.3 438713248.7 423318496.7 15188850 15875120 39216500 13851530 14541330 1549281909 914811079.8 917441799.6 819671111.1 717066296.7 689939067 953949559.4 951107772.8 1001325977 7120358 8921014 3941038 8009162 6784757 60447821.81 46071104.91 51907988.1 50460110.11 50740084.51 52082034.47 107747711 93222111.4 86708599.14 664827 273612.4 681091.1 159162.2 173899.5
glutathione 684019355.6 862809806.1 820664895.2 687662993.9 639603289.1 644419213.8 712551660 746856107.4 822850294.6 789826.8 5604774 0 719550764.3 761100293.1 634391321.5 558050370.1 489467107.4 587249535 794012318.2 650292299.3 635968754.2 603388.2 1180642 1133924 1232939 4491674 6684275906 3961794090 3589106942 4265760751 6138284841 4976216083 4537373407 6070977607 5117980463 3068919 1971592 9713403 15084420 22588960 61086416.41 59167688.08 69811582.14 61361589.79 58547787.07 46296225.94 51360848.78 35406539.4 32477397.83 5959.012 43968.25 18912.27 2193.049 48890.16
Glutathione Disulfide 540007944.7 463293886.6 427426567.7 387081155.7 390609165.8 380391359.6 491412172.2 527227885.9 492626658.8 3380.62 112616.4 157275.2 517431420.6 567668902.5 514010887.9 648964160.1 478911502.1 515969297.8 558444161.2 536128262.9 543786652.3 641324.9 1009637 746001.7 949228.1 1544860 1526985286 1420851562 1576576113 1298970452 1249637954 1309638294 1315623036 1558627800 1557620669 394302.9 131213.1 438769.6 1675444 1141868 34154053.48 27352576.31 27126358.07 29914655.52 28881433.68 29518543.75 35592391.53 34309399.81 37936383.68 0 20964.94 4721.191 0 0
GMP 34971417.89 36620472.67 31731393.8 25055867.99 24630380.02 23589884.18 23645209.14 22605230.34 18087226.21 54606.14 114091.6 4906.833 14239387.43 16872861.21 14619055.77 21081141 21223304.83 37042604.42 26435675.71 27169947.73 28150387.69 150814 127167 240153.8 107883.2 119058.5 164167478.9 165523700.6 164087203 191059526 240743369 173945991.4 173194089.6 188218836.9 178707050.7 72295.86 59059.73 126904.4 282958.4 224064.1 1072932.885 876385.9475 992416.7484 1383716.869 1207809.983 1393887.24 3143574.339 3070270.813 3139110.412 26213.44 2920.944 0 206418.1 0
GTP 0 0 0 0 0 0 0 0 0 0 0 0 75471925.07 85459659.97 74466130.87 83874708.1 67146014.51 78372401.71 62817943.36 75287457.65 76832434.02 0 0 107682.1 577761.3 888626.4 97945340.18 154299810.3 154937479.9 152630487.5 149883252.4 145743031.7 125758272.5 147093618 143175658.9 0 0 6322.476 497738.8 610511.4 1939187.045 1728621.932 1779883.242 2626746.254 1825353.951 4024985.37 1481597.226 3295131.771 2891296.947 0 381905.2 32528.86 0 294266
Hexose 320519297.2 262755861 294904969.5 250336934.8 235008847.1 233068986.5 173071934.5 161722818.8 143870364.8 1366846 501489.9 379146.1 369685221.1 425745313.2 386170339.8 439952894.4 466375753 369291804.9 413072696 346865667.6 337007500.7 11530500 12844790 29243300 11315880 12734680 347053693 219978504.2 371885705.1 330895973.8 219434881 266265890.4 314978969.5 422668664.1 377530794.2 18191350 14792300 20590180 19344350 15355240 38923434.79 30736737.14 33853467.87 35098390.86 34554419.63 37204598.04 69044347.76 59961050.92 57412212.44 2329960 172377.2 1106254 3945097 240375
histidine 21435266.89 20779972.7 22798359.94 19827316.07 17364448.32 17349520.73 19358641.44 21139588.02 20341530.63 397147.8 148776.7 74128.33 14060951.05 12162967.5 11786686.7 14201157.58 10666194.98 10431886.28 12808331.21 12181387.23 11905970.93 763360.2 1264801 1419274 615476.6 1010642 62617278.4 38165621.56 50719360.42 33467319.99 34674783.8 33919826.59 42588090.59 50741338.51 48502651.72 442881.2 1587035 880847.4 515641.5 1159138 1476486.492 1063415.771 1138788.74 1154864.522 1142061.455 990310.4502 2941565.697 2527523.108 2387195.491 196301.8 39801.72 68283.48 68316.07 36202.68
Hydroxyisocaproic acid 0 0 0 0 0 0 0 0 0 0 0 0 34538912 34538912 34538912 34538912 34538912 34538912 34538912 34538912 34538912 25287560 25519430 40666620 43533870 37687080 101944188 101944188 101944188 101944188 12295161.69 101944188 101944188 18251854.31 6005112.127 112490200 95737260 108367000 115160300 77966180 0 0 0 0 0 0 0 0 0 0 0 0 0 0
hydroxyproline/Aminolevulinate 0 0 0 0 0 0 0 0 0 0 0 0 42505318.44 43914093.19 43330249.55 46754515.97 42600694.97 37502805.5 47083023.43 37369719.12 37885409.55 2645425 2874830 3417634 2726738 1961411 124720618.4 77048449.11 79436179.29 74546604.96 83338083.4 82220192.35 79461263.31 102088074.3 89579305.28 1830426 3000809 970174.8 1359190 1187849 4655535.626 3539363.464 4020221.277 3946319.973 3800273.495 4155347.444 7510956.371 6403245.296 5757076.61 258061.5 34289.64 85252.98 161315.9 21553.88
Indole 0 0 0 0 0 0 0 0 0 0 0 0 284039.9119 238885.2464 337621.3429 323951.7958 270224.8328 253242.0654 258849.2744 259256.8739 290881.7651 6852.577 0 0 0 0 1324512.607 579407.2852 961765.6573 633274.6741 517382.4798 661623.4866 809694.3549 1010308.467 795122.7589 0 0 0 0 0 56813.99273 36085.78076 36588.35271 39437.99791 41546.7437 43335.93614 127207.4421 133979.3493 105405.653 0 0 0 0 0
isoleucine 349505369.8 748792566.7 750472687.1 573484339.7 662047816.1 616063816.5 735451941.9 1082905541 794485182.5 5471817 1749688 667070.8 774942107.4 825556492.4 754096018 844090572.3 762450512.1 729699373.1 806306716.5 791053029 786667069.7 14221590 12611660 12769570 8960654 11872530 2761592067 2279009448 3695472775 2735260381 1945621196 2361541982 3093176408 2665352169 2822400028 5774540 45683820 6695948 6067310 18281780 43452516.38 28992563.33 32726682.24 34647810.28 33622422.74 37375409.66 138263939.4 114391065.3 107067586.9 525342.9 188062.7 365484.7 444306.2 187844.3
Ketoleucine 0 0 0 0 0 0 0 0 0 0 0 0 37235162 37235162 37235162 37235162 37235162 37235162 37235162 37235162 37235162 43953320 34858980 37316360 36182100 33865050 23353255.3 47929618 47929618 47929618 5350415.818 10496707.97 47929618 17884587.89 1231998.342 46260580 51808160 53687420 46122620 41769310 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Lactate 3779356135 4591933971 3948231926 3918581978 3699538977 3825299310 4473582754 5113689974 5295353898 83805400 89466360 0 3153299733 3720641400 3625170085 4077060535 1589350808 1639333416 3239021876 2082853838 2055798344 1293905000 978853200 1132158000 1167777000 959034000 16175924234 7362894141 9763449330 6717567379 6484503664 7568810755 8535454351 12159489725 10536253624 365791700 703844500 710490600 657473000 1107472000 652338599.5 304178313.1 318002477.1 222275101 383504920.6 218220300 1054401699 854462457.8 775781072.7 84578140 144949800 76304260 88284650 43333860
L-arginino-succinate 1727497.492 1865796.558 1455755.655 2912181.219 2773006.206 2686266.066 1942691.752 2031404.757 2339600.143 0 0 0 2806818.135 2773039.027 2746008.918 2977579.264 2131356.046 2518603.222 2813116.342 2975686.767 3090984.113 0 0 0 0 0 7934265.886 7685882.881 8162818.288 7159692.611 7215744.037 6529856.628 6559809.891 7807494.092 7491048.746 0 0 0 2663.897 0 122858.0024 84762.89115 84270.21433 110428.6484 95468.53506 87182.47628 147197.5447 128242.8349 140754.4764 0 0 0 0 0
leucine 0 0 0 0 0 0 0 0 0 0 0 0 994237983.6 1288187892 1046689602 1128833101 1144555122 1133679033 1177618138 1032635466 1015356587 16752020 17002820 16972170 13701480 14222900 4149058509 3356722974 5226864188 3771721404 3323507266 3561197378 4401554501 5938875361 5241404180 10706510 0 17435610 10372370 6032377 59628047.09 39530609.22 45996092.28 46462286.65 44964851.14 50288702.95 191474829.1 160679703.4 147090950.4 593683.9 362037.7 625977.7 845464.9 615516.1
Malate 365571192.9 370730188 351295328.3 402915877.9 419724161.3 418639347 607112225.2 671520441.7 674544614.6 7097.497 1320477 599862.1 1189691902 1391060851 1164757874 1235677194 1103470244 1602783105 1265653917 1075108599 1212048759 17972640 17533450 23597770 18688790 20043350 3312151088 2397831565 2234295799 2154285251 2661452033 2461612252 2519343644 2867846301 2438945972 33308470 23327530 36694060 41290870 34615670 116129724.2 82019796.03 109080887.9 133920549.4 119072481.9 106392030.2 191950983.6 168699423.2 161858906.4 5702544 3400254 2773532 3193752 1650151
maleic acid 85041119.84 83724976.58 82991046.81 94088862.92 93063617.87 94969915.74 138839117.6 154314295.9 153135557.7 365989.8 280936.9 153773.7 124454451.1 147955938.8 127088775.7 132480599.5 120960015.3 177165917 135189453.7 128909125.6 133076635.7 4635512 4704029 3988264 3283450 3033024 141645520.5 120751725.2 171397532.3 140634631.7 136687955 107314725.5 94091155.4 170752631.2 192133155 2753189 1901255 4111004 3989111 4876448 18981774.34 12693281.03 14002117.75 19350979.02 16976615.27 18436755.14 28879338.72 24239389.42 22941043.27 1359602 906517.3 1036602 881953.3 423027.9
methionine 154780756 159767822.9 157975702.4 123232809.5 131107519.6 126344259.7 129487303 133835587.1 131152337.6 82783.17 29855.79 20717.82 141726102.8 149619551.2 139626715.4 152215460.8 142152994.4 136835496.5 148234212.6 139909711.7 140564330.3 254080.4 520537.1 616461.8 218143 398502.1 454822177.6 364155560.1 666703332.4 442368011.2 315369268.9 369295522.5 521189764.6 601499840.4 586962162.8 351993.9 413620.8 87750.68 354859.4 263542.8 13703702.78 9446080.143 10435430.62 11111731.68 11115580.82 11924900.42 41077764.5 34215743.32 31741465.01 44432.29 3621.071 28437.65 0 21100.76
Myo-Inositol 169276885 230364591.7 179519777.7 168598419.4 161678021.9 175666455.6 204752650.8 230624459.7 239140556.7 103646.2 34654.96 228355.7 26929878.6 11472925.86 34095752 41397379.46 14021303.28 8036831.027 27102604.34 16059025.85 16905042.48 4811632 2620682 4385854 5212250 2665423 808774901.2 289769244.3 344965644.6 223293036.4 206742580.5 275039827 315255573.3 478438776.7 412773296.4 2168751 2365098 1398610 2106783 1653653 4284899.075 2308621.351 2307428.404 1190518.052 1883914.003 1067583.536 7982826.99 6380295.123 5547821.65 91757.33 55887.66 107553.1 91068 52072.24
N-Acetyl-Glutamate 7504429.369 7365004.697 7492918.32 14535498.64 14379601.45 13692804.32 17598278.85 19632934.16 18753633.85 73404.21 93683.94 35737.58 19555980.82 20774782.46 17041411.72 12031653.71 9820141.809 10603313.6 13201106.22 13409922.39 13434057.59 591061.9 568842.1 607976.1 502722.4 530649.6 57048113.84 55835358.78 59337509.45 33065904.59 40777431.8 36214608.77 46669538.28 47887866.35 47677809.53 658429.2 965761.7 961727.6 935582.9 902617.6 2284538.32 1846973.131 2146152.023 1000829.97 938495.1553 900403.2624 3218446.862 2871615.851 3103113.656 84430.21 42332.25 54022.78 44574.93 27137.84
N-Acetyl-L-Alanine 9644789.796 11279743.16 8918605.985 7519251.52 8544227.485 8377993.52 12712427.9 13024735.93 14415099.99 279392.6 144859.6 276337.8 19724713.55 22409233.74 18468228.59 50235703.81 41972986.16 42651349.37 27396272.07 22987180.98 21950956.64 5207894 1832093 3712869 3620258 2401738 93092953.88 81742951.33 91675722.12 153426973.3 126244666.3 126508515.6 109423358.9 115906537.1 102989588.9 5055560 4869048 3898552 2888915 4535707 1274235.468 940124.2984 1115839.177 1134059.364 1083828.968 1204886.828 2040304.638 1745284.504 1573843.892 177917 121937.2 110623.8 221869 85182.13
N-Acetyl-L-Ornithine 5202838.033 5708282.679 5089120.98 7276806.584 6809065.802 7021634.491 7229559.918 7308832.353 6971220.539 15651.37 20368.55 5430.229 5880761.95 7132932.293 3846468.202 4064308.287 2315513.034 1101087.281 1540413.45 3771498.513 4217900.323 156318.4 140977.6 395053.7 144416.1 163120.8 24999637.75 21206908.21 22506965.77 10660294.95 20040711.07 10200799.22 17875057.04 26233412.36 24921997.71 142667.8 80584.11 99532.31 160386.3 123029 505041.6925 400129.9474 400942.6336 267352.6577 254605.5019 234042.1626 439893.6207 367264.0927 367689.9202 4558.086 880.4405 2665.165 0 6824.85
NAD+ 108365309.2 110644458.2 99420340.82 92859781.81 97623620.78 95909942.17 106264461.6 105232268 113967182.3 0 0 3688.831 258112469.8 284511310.6 248016969.5 290122345.2 264155174.7 245955830.9 275555236.7 243087941.1 239306825.3 485076.9 627436 302179.9 450789.7 614062.4 1309419531 1059450242 984413201.6 1032106670 1200722723 1060389849 1090908323 1222225849 1070282218 1226375 408114.3 439273.4 1465558 719721.2 4011219.339 3122803.866 3364902.444 3480559.682 3180265.988 3247230.519 4877075.637 4366941.838 4622087.089 0 0 0 0 0
NADH 7176189.357 8745937.235 9640875.488 12595548.28 10392026.31 7936935.922 6956471.613 8377372.136 10373363.61 0 0 0 3263309.616 1914797.354 1899487.51 5289489.386 1937440.298 1512206.106 3205884.806 2682440.145 2370286.22 0 0 0 0 0 6786240.583 4162568.453 4756667.736 5317011.691 5169078.537 5039166.816 5517372.696 4731498.246 3734721.532 0 0 0 0 0 152857.7123 93012.2669 126531.9715 111222.6511 184077.4003 57027.2949 108358.814 94022.08651 86262.596 0 0 0 0 0
NADP+ 140576085.3 117763959.1 130178003.1 133877474.4 127634437.4 123050410.7 127764668.9 140708018.2 133853540.8 0 441594.1 429108.1 56566024.05 67692826.5 56270188.44 58736183.44 57217615.4 51273081.27 58172775.67 57575768.3 58029878.16 0 27111.75 22181.48 32724.86 77790.27 298770496.8 289826697.5 264828403.2 286264910.4 326822018.1 269209572.9 268815730.4 309467002.9 286534578.6 0 0 130666.1 189758.7 178326.2 3833621.837 2549265.784 2828380.729 3561121.547 2772080.006 3030978.779 5480583.291 4830267.809 5138547.15 0 1552.445 0 0 0
NADPH 0 0 0 0 0 0 0 0 0 0 0 0 8851604.919 6210933.488 5765271.265 14173674.66 6436764.696 4868611.676 9823299.707 7876562.524 7209257.789 0 0 0 0 0 47694590.06 26157771.93 23356284.99 29166823.69 35780391.01 34657689.41 35735532.15 31992195.12 25282691.33 0 0 0 0 0 555671.7619 340039.5426 464716.8999 444592.1766 492338.3329 372201.7983 663958.0194 516070.0868 525682.2866 0 0 0 0 0
N-Carbamoyl-L-Aspartate 80246231.65 78666059.46 83229324.24 1181485122 1154137295 1105573372 235610560.3 264190677.3 261550255.4 0 2830.28 37283.85 182276084.6 186146802.9 162420425.5 83521483.3 68351832.19 65676408.19 101372431.4 97077670.22 93792844.65 2988359 325055.6 622855.1 2538553 401245.1 672984407.4 687425453.3 705035989.7 238278255.6 329166842.2 278749537.8 499321759.5 502804775.7 505076641.5 3739556 533405.9 494653.9 4128465 572314.7 131777722.6 86915603.71 114673080.6 27729518.9 24424717.24 27358207.53 176893467.3 158279178.1 154708597.3 134911.5 210229.6 244943.1 39065.3 160228.6
nicotinamide mononucleotide 1099306.309 1261627.558 1232174.67 1101006.303 1233193.958 1236816.813 1662896.9 1765414.021 1951405.477 0 1331.128 1244.159 907237.3525 254717.2425 219068.507 464014.067 413603.4299 203797.4603 403458.8314 923112.8283 990582.1198 4181.547 0 0 0 3080.569 8233387.045 6742175.859 7621591.59 5129691.448 5140608.897 5212669.245 6412280.242 4965299.998 5096076.007 0 3795.915 0 0 0 43502.32412 30011.38915 41929.72897 31333.45449 27378.07363 31318.13715 66042.12265 54973.00645 64817.15569 0 0 0 0 0
Nicotinate 21736269.79 22581570.19 21556576.87 21707427.43 20461851.96 21291014.91 23719044.59 24659743.43 25284736.55 89610.23 149338.7 112203 24623378.67 28957133.71 27085942.69 27983903.41 23756071.66 24904481.7 25708829.45 22970414.75 23014828.11 4526667 3846268 1897698 4345038 2809241 117467253.4 100702592.9 125547967.7 119151677.1 89280557.75 99383133.45 111647797.3 116755775.2 110586264.9 372214.1 541915.8 415841.5 1034471 549723.4 5472284.581 3887963.327 4125000.767 4037948.497 3672973.084 3594289.803 5336856.674 4662156.039 4412754.6 372467.1 65052.35 224891 302205.1 159269.7
Octulose 8/1-Phosphate 10142499.82 12017148.79 10014620.02 7860659.71 8143925.968 9153332.03 9866549.083 9739727.018 10690585.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Orotate 6471688.158 6554369.863 6069347.601 13987321.21 14287483.55 13195165.09 14710588.9 16023108.94 18983760.83 0 0 0 13971150.69 14353684.02 13647046.57 8681858.292 8345926.25 8843213.882 8465405.855 7305429.084 7144302.016 41057.75 10263.92 1854026 67214.29 43073.11 35552540 28145467.74 23541085.79 10491195.08 14906083.05 12128028.02 18283756.08 21412459.42 20012901.38 76935.91 129317.2 44735.87 154717.1 120996.8 7386642.969 4824983.401 5997320.159 2295761.63 1981740.324 1815631.776 2679199.182 2366212.967 2275456.474 18200.73 20194.53 25601.38 16330.25 14737.91
orotidine-5'-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 251816.3156 268186.9704 214092.2424 63754.91944 31600.2685 7030.438985 132960.0191 98596.00125 72902.79054 0 0 0 0 0 2004072.47 1517900.798 1303494.733 261971.5542 1016542.94 636839.2225 1073406.363 1450198.148 1130898.935 0 0 0 0 0 40928.38526 28926.14612 24667.39059 1426.587604 0 1982.104026 37621.13858 45686.68974 43543.58832 0 0 0 0 0
PD 327351023.3 358657605.5 326100207.5 467011226 462633390.7 449642477.9 473028593.1 478476225.9 484808642.3 2326.573 1425.88 1771.443 269187867.6 297594377.4 250540382.9 156027722 82854169.46 120887792.9 213887220.7 217618568.8 214698302.6 443736.6 208666.2 156201.9 393074 377979.6 1595676596 1501069957 1586910227 958135034.7 1264702960 1071708208 1309537858 1397952901 1314461799 458723.4 64973.6 75577.73 514074.1 182461.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0
PE 25166295.13 28071183.87 25149306.33 32386767.53 32282800.79 31249773.53 35642572.08 35927235.87 36393382.91 4762.066 1467.532 2719.307 20685336.83 21462684.32 19238486.83 11280361.66 7534959.221 9579219.841 17091497.92 16359415.15 16656191.53 49064.23 24159.96 36448.74 75844.7 35775.76 138518415.7 126605751.2 147588379.3 76848237.02 101233767.9 84465909.44 113908956.7 123636127.5 117101669.3 36550.59 9755.576 11058.11 18773.55 24343.48 1113837.193 912870.0052 901506.1759 649268.9667 598848.5318 574892.4155 1430898.404 1214229.475 1263335.087 0 722.9061 797.9084 0 0
PEEK 670543.0639 792090.1906 624738.162 426139.0611 497401.5826 469844.8544 767605.4946 710686.4104 787692.6151 0 1395.934 0 2726020.562 3015347.913 2735425.547 1886502.305 1215071.808 1500873.475 2320053.33 2272474.477 2325295.419 0 0 0 0 0 14387344.08 14294089.15 14338342.1 7551275.157 11114322.33 9035623.165 11872316.34 12419328.43 11561586.2 0 0 0 0 0 28099.04864 17819.04755 23161.11571 13970.62697 14516.45155 10737.6075 26659.87277 25246.95424 23876.41066 0 0 0 0 0
Phenol Red 0 0 0 0 0 0 0 0 0 0 0 0 85270440.35 94647267.84 79793657.53 84412986.91 68588903.38 72136330.37 87175898.93 85537001.1 86330429.76 62177.34 104960.8 123248.8 81951.85 92616.37 309926802.6 272503188.5 365184072.5 272768654.5 271882769.8 252655874.6 310488702.8 332123297.1 315639225.5 93311.45 177662.4 28810.84 118421.9 77313.22 18072701.66 15355273.88 15634376.18 14523414.58 14580041.56 14107172.1 40947439.86 38148491.37 37732902.39 46565.64 3651 10183.99 3730.328 7146.341
Pyroglutamic acid 422082314.2 470690861.9 401465344.5 325568455.9 355661847.8 378017261 447787582.7 458915228.5 483596860.6 1067750 6018994 0 301373410.9 297203103.9 301669664.1 567847445.4 430704826.9 669970933 383560454.4 330475492.5 347805081.6 60082660 61843320 79602360 63490040 52915080 1718390127 1142836737 1504904554 1472854995 1330889215 1364630684 1483937460 1692516003 1529932248 47380940 45690560 62201560 42707980 36511680 26515780.36 18616911.02 21466156.27 21582768.55 23814560.58 22174389.18 167065980.2 146649636.8 133733476.3 7284084 1559901 3421536 4128294 3289820
S-Adenosyl-L-Homocysteine 2234344.782 2231832.6 2232050.964 2044601.685 2028961.828 1899789.351 2368881.548 2638395.013 2480300.89 0 0 0 26212413.06 27374275.15 28852143.96 29851078.28 26620861.29 27317045.11 29057356.13 18397608.5 29630552.34 33722.39 38925.6 16056.05 4417.529 37337.16 161681818.9 71203292.54 63254706.49 58212662.91 90421515.13 86327415.65 68894807.39 107630801.9 103044580.4 0 0 49751.45 29939.36 59396.59 340328.5243 315704.7491 406461.1397 333799.2175 402544.5257 240053.0368 480429.1424 375047.7324 508442.5494 0 0 0 0 0
SD 9457145.282 10453411.26 9261288.823 30893076 28562183.28 27599927.42 13223060.36 13645987.46 13419532.27 0 0 0 10061834.58 11513436.95 9290956.723 6556618.361 4758188.14 6499864.683 7688887.666 8932477.342 8703237.74 0 0 6423.637 0 6674.136 58951301.19 53921124.93 60796320.55 32186598.24 43416921.14 36802088.78 47693799.95 50382098.99 48691711.76 5544.339 0 3441.705 0 0 450177.3991 329981.3416 353017.8263 256856.6654 233680.5673 200058.9476 712953.9788 645945.3134 651381.5931 0 0 0 0 0
Sedoheptulose Bisphosphate 11754235.17 11534115.1 10279434.04 9303983.438 9986913.165 9548061.666 11499779.58 11783104.15 13110379.2 0 221577.1 273722.2 17364672.67 19550817.79 16163423.64 17337381.43 14691214.79 14522577.22 15772926.79 16360698.93 16803096.34 0 0 0 5440.48 10767.4 29272097.05 29544547.3 31818686.68 30767135.56 28345981.34 27688058.87 24938954.64 31635901.93 29696789.55 0 0 0 10388.74 10501.22 1146902.332 707341.8478 784761.1548 1000869.688 859400.9446 679814.9676 1387382.277 1278244.593 1332553.823 0 0 0 0 0
S-methyl-5'-thioadenosine 0 0 0 0 0 0 0 0 0 0 0 0 133969.8862 167019.5737 151569.5085 175860.545 123223.5321 282552.6962 133661.4435 148483.6127 184541.46 4507.491 16833.63 6870.485 9347.398 5547.541 630843.4414 428671.1585 577464.0298 468039.2572 593231.6466 456242.9261 456482.4071 599777.1551 667383.9349 9609.616 47026.91 54677.02 54118.63 14727.49 22017.88068 24616.04378 24807.6732 30403.6196 20621.13314 982.0154326 41004.75898 63289.8947 57447.46409 16165.75 23328.19 16754.4 28319.47 12453.17
UDP 73460021.32 61651966.91 70712944.99 45779777.91 44034196.45 42825341.42 47551554.47 55492589.66 59657970.26 0 219496.2 166904.1 36475852.68 44243945.52 39237799.65 77125783.06 68233224.41 63092657.77 58663928.67 61578378.52 62979506.37 26051.39 88881.17 258043.9 91033.09 297207.5 162185359.2 180311677.8 113211859.1 219673621.4 314346326.5 221498566.1 176156957.2 208534056.4 192592612.8 0 0 100763.8 407670.4 172203 2901655.618 2256541.305 2726433.487 5349474.308 4450390.928 5108234.469 3099530.625 3069760.219 3302038.678 36896.42 28325.48 7308.018 0 2097.465
UDP-D-Glucose 220487262.6 194856726.3 204615370.5 197927912.1 180128103.9 173394280 174511291.5 192065105.1 194130488.6 0 0 0 126955677.1 137099658.7 116090896.8 141433301.2 124318140.8 115192608.6 132649364.9 127661574.7 126851133.8 105804.7 194786.7 108176.3 107219.5 192566.2 595760600.1 509013033.1 508520560.9 547762919.4 597044176.5 514760972.8 529356404.1 586245974 536194290.6 66628.42 11374.35 0 77854.13 25692.5 6211478.88 4757973.553 5109931.813 6068233.342 5227830.095 5108421.505 8221407.338 7384673.495 8064241.547 0 0 0 0 0
UDP-D-Glucuronate 15634906.38 14310764.27 15936772.54 11527244.27 11383219.58 13497883.48 13647020.62 15881592.99 15138491.94 0 0 0 4320434.162 4828020.48 3641410.15 4494049.658 3967141.34 4286883.034 4157671.453 4728944.067 4920219.928 0 0 0 0 0 23224779.01 30226311.67 29632913.55 37748666.21 33372739.86 28927862.19 29936600.74 27875609.12 27153584.18 0 0 0 0 0 359506.6494 257889.0027 289570.6023 378093.297 318917.0368 318426.2474 475206.1287 458761.6822 460757.5413 0 0 0 0 0
UDP-N-Acetyl-Glucosamine 156726583.8 147940933.6 157795709.4 164008838.1 157296439.6 149053343.2 166197226.8 178046661.9 182973255.3 0 2962.058 0 82263378.6 87689468.33 74400098.81 79040042.47 66717117.08 74284987.27 78320857.94 77049231.37 77203541.54 109612.2 105752.5 97932.64 59464.33 103688.2 512691275.5 428404395.5 428037401.2 406611029.7 452387132.1 399873173.7 431856543.9 479438793 430613954.4 51843.71 0 0 49056.06 12076.45 3737258.241 3090352.466 3228090.216 3198866.215 2796885.08 2694928.963 4518399.131 4132769.933 4487831.148 0 0 0 0 0
UMP 234259065 250930907.1 207500734.9 114092943.5 114505515.4 114741518.4 106470525.2 96150718.25 84616118.63 2953.284 8641.65 4048.449 55027656.19 62560236.23 52641775.48 107702289.5 101369007.4 130009819.5 109756574.7 116347679.7 120826318.1 575789.6 491154.6 723219.4 478845.4 532895.4 781898985.8 832176761.7 716816059.5 1130138536 1258690230 996240503.6 921039627.5 953999745.8 933665184.5 600050.4 132673 276054.2 871670.1 350650.2 5775530.967 5341858.873 5445732.792 10832474.43 9909975.874 10072300.96 14727572.3 14035171.6 14214241.56 5500.188 13630.31 3933.216 1036.921 0
UTP 169942344 234464673.7 235973644.9 108579290.8 73020371.84 196088156.5 201266266.3 268082827.2 135048899.6 0 142870200 141656500 396058153.9 443496566.3 376865311.1 576123908.4 492425171.3 477820162.3 461602316.3 462231942.3 467992662 0 0 287776.7 1179255 1796039 923280946.3 965791903.2 910203477.2 1234641959 1083392638 1079118159 992254717.5 1062153851 992825744.5 0 0 191911.9 1427956 1639703 22786468.31 13537773.13 17371947.6 29287561.6 20845238.28 30384318.17 21649202.91 25534493.48 25038588.57 8742.357 2331718 680582.9 1926.023 2171778
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name formula id retention times
1_3-Bisphosphoglyceric acid C3H8O10P2 13.87
2_3-Diphosphoglyceric acid C3H8O10P2 C01159 14.68
3-Phosphoglycerate C3H7O7P C00197 13.58
4-Aminobutyrate C4H9NO2 C00334 4
4-phosphopantetheine C11H23N2O7PS C01134 13.3
4-Phosphopantothenate C9H18NO8P C03492 13.94
5-aminopentanoic acid C5H11NO2 C00431 1.18
5-phosphoribosyl-1-pyrophosphate C5H13O14P3 C00119 15.13
6-Phospho-D-Gluconate C6H13O10P C00345 13.38
acetyl-aspartate C6H9NO5 13
Acetyl-CoA C23H38N7O17P3S C00024 16.18
Acetyllysine C8H16N2O3 C02727|C12989 1.1
Aconitate C6H6O6 C00417|C02341 14
ADP-D-Glucose C16H25N5O15P2 C00498 13.72
a-ketoglutarate C5H6O5 C00026 13.13
arginine C6H14N4O2 C00062 0.87
asparagine C4H8N2O3 C00152 1.15
aspartate C4H7NO4 C00049 4.28
biotin C10H16N2O3S C00120 12.92
CDP C9H15N3O11P2 C00112 13.53
CDP-choline C14H26N4O11P2 C00307 6.53
CDP-Ethanolamine C11H20N4O11P2 C00570 6.38
chlorpropamide C10H13ClN2O3S C06907 17.2
Citrate/Isocitrate C6H8O7 C00158|C00311 13.6
CMP C9H14N3O8P C00055 8.61
coenzyme A C21H36N7O16P3S C00010 15.93
CTP C9H16N3O14P3 C00063 14.75
Cyclic-AMP C10H12N5O6P C00575 12.97
dAMP C10H14N5O6P C00360 12
dATP C10H16N5O12P3 C00131 14.82
dCDP C9H15N3O10P2 C00705 13.58
dCMP C9H14N3O7P C00239 9.8
dCTP C9H16N3O13P3 C00458 14.8
dGDP/ADP C10H15N5O10P2 C00008 14
dGMP/AMP C10H14N5O7P C00362 11
dGTP/ATP C10H16N5O13P3 C00002 14.77
Dihydroorotate C5H6N2O4 C00337 6.9
dTDP C10H16N2O11P2 C00363 14.41
dTMP C10H15N2O8P C00364 11.27
dTTP C10H17N2O14P3 C00459 14.75
FAD C27H33N9O15P2 C00016 15
FMN C17H21N4O9P C00061 14.54
folate C19H19N7O6 C00504 13.99
Fructose-1,6-Bisphosphate C6H14O12P2 13.6
Fumarate C4H4O4 C00122 13.49
GDP C10H15N5O11P2 C00035 13.9
glucono-lactone C6H10O6 C00198 6.9
Glucose-1/6-Phosphate C6H13O9P C00103 7.98
glutamate C5H9NO4 C00025 3.26
glutamine C5H10N2O3 C00064 1.17
glutathione C10H17N3O6S C00051 8.02
Glutathione Disulfide C20H32N6O12S2 C00127 12.94
GMP C10H14N5O8P C06193 10.5
GTP C10H16N5O14P3 C00044 14.92
Hexose C6H12O6 1.13
histidine C6H9N3O2 C00135 0.87
Hydroxyisocaproic acid C6H12O3 HMDB00746 14.14
hydroxyproline/Aminolevulinate C5H9NO3 C01157 1.15
Indole C8H7N C16074 7.5
isoleucine C6H13NO2 2.22
Ketoleucine C6H10O3 C00233 14.3
Lactate C3H6O3 C00186|C00256|C01432 7.28
L-arginino-succinate C10H18N4O6 C03406 3.25
leucine C6H13NO2 C00123 2.6
Malate C4H6O5 C00149|C00497|C00711 12.7
maleic acid C4H4O4 C01384 12.71
methionine C5H11NO2S C00073 1.77
Myo-Inositol C6H12O6 C00137 7.2
N-Acetyl-Glutamate C7H11NO5 C00624 13.37
N-Acetyl-L-Alanine C5H9NO3 C01073 8.51
N-Acetyl-L-Ornithine C7H14N2O3 C00437 1.21
NAD+ C21H27N7O14P2 C00003 8.62
NADH C21H29N7O14P2 C00004 14.14
NADP+ C21H28N7O17P3 C00006 13.87
NADPH C21H30N7O17P3 C00005 14.87
N-Carbamoyl-L-Aspartate C5H8N2O5 C00438 12.25
nicotinamide mononucleotide C11H15N2O8P 1.71
Nicotinate C6H5NO2 C00253 11.2
Octulose 8/1-Phosphate C8H17O11P 6
Orotate C5H4N2O4 C00295 8.1
orotidine-5'-phosphate C10H13N2O11P C01103 13.58
PD C9H14N2O5 4.68
PE C10H16N2O5 4.55
PEEK C21H35N5O9 3.38
Phenol Red C19H14O5S 16.91
Pyroglutamic acid C5H7NO3 C01879 7.69
S-Adenosyl-L-Homocysteine C14H20N6O5S C00021 6.86
SD C7H12N2O6 4.08
Sedoheptulose Bisphosphate C7H16O13P2 13.64
S-methyl-5'-thioadenosine C11H15N5O3S C00170 11.6
UDP C9H14N2O12P2 C00015 13.81
UDP-D-Glucose C15H24N2O17P2 C00029 13.44
UDP-D-Glucuronate C15H22N2O18P2 C00167 14.68
UDP-N-Acetyl-Glucosamine C17H27N3O17P2 C00043 13.37
UMP C9H13N2O9P C00105 10.32
UTP C9H15N2O15P3 C00075 14.81
METABOLITES_END
#END