#METABOLOMICS WORKBENCH juliehaines_20240916_081927 DATATRACK_ID:5195 STUDY_ID:ST003484 ANALYSIS_ID:AN005722 PROJECT_ID:PR002140 VERSION 1 CREATED_ON September 18, 2024, 7:26 pm #PROJECT PR:PROJECT_TITLE Blocking tryptophan catabolism reduces triple-negative breast cancer invasive PR:PROJECT_TITLE capacity PR:PROJECT_SUMMARY Anchorage-independent triple-negative breast cancer (TNBC) cells exhibit PR:PROJECT_SUMMARY elevated levels of the tryptophan (TRP) catabolizing enzyme tryptophan PR:PROJECT_SUMMARY 2,3-dioxygenase 2 (TDO2) compared to the same cells grown in two-dimensional PR:PROJECT_SUMMARY culture. Tracing of 13C11-TRP demonstrated that anchorage-independent culture PR:PROJECT_SUMMARY and/or inflammatory cytokines that activate nuclear factor PR:PROJECT_SUMMARY kappa-light-chain-enhancer of activated B (NFκB) increase TRP catabolism and PR:PROJECT_SUMMARY production of downstream catabolites such as kynurenine (KYN), which activate PR:PROJECT_SUMMARY the aryl hydrocarbon receptor (AhR). TDO2 expression is heterogeneous within PR:PROJECT_SUMMARY TNBC cell lines. To determine the function of TDO2, both pharmacologic PR:PROJECT_SUMMARY inhibition and genetic manipulation were conducted. TDO2 knockdown revealed a PR:PROJECT_SUMMARY compensatory increase in indoleamine 2,3-dioxygenase 1 (IDO1), a non-homologous PR:PROJECT_SUMMARY TRP catabolizing enzyme, indicating that dual inhibition of these two enzymes is PR:PROJECT_SUMMARY necessary to reliably block TRP catabolism. Thus, we tested a newly developed PR:PROJECT_SUMMARY TDO2/IDO1 dual inhibitor, AT-0174, and found that it effectively inhibits TNBC PR:PROJECT_SUMMARY TRP catabolism. Furthermore, AT-0174 treatment or AhR inhibitor significantly PR:PROJECT_SUMMARY decreased TNBC anchorage-independent survival, invasive capacity, and expression PR:PROJECT_SUMMARY of mesenchymal genes and protein, while exogenous KYN increased invasion through PR:PROJECT_SUMMARY AhR-mediated ZEB1 expression. Thus, dual inhibition of TDO2/IDO1 may prove PR:PROJECT_SUMMARY efficacious against TNBC progression. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Jennifer Richer PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Metabolism of TNBC cell line MDA-MB-453 is altered by cytokines, TDO2 ST:STUDY_TITLE inhibition, or suspension growth conditions - cellular steady state metabolome ST:STUDY_TITLE and in vitro tracing with 13C11 tryptophan ST:STUDY_SUMMARY TNBC cell line MDA-MB-453 was cultured in 13C11 tryptophan and experimental ST:STUDY_SUMMARY treatments were as follows: a) cytokine treatment (TNFα+IL1β); b) treated with ST:STUDY_SUMMARY TDO2/IDO1 dual inhibitor AT-0174 for 24 or 48 hours with an without labeled ST:STUDY_SUMMARY tryptophan; c) cultured in 13C11 tryptophan and suspension condition. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:GENDER Female #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 - MA0-1 Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-1 SUBJECT_SAMPLE_FACTORS - MA0-2 Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-2 SUBJECT_SAMPLE_FACTORS - MA0-3 Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-3 SUBJECT_SAMPLE_FACTORS - MS0-1 Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-4 SUBJECT_SAMPLE_FACTORS - MS0-2 Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-5 SUBJECT_SAMPLE_FACTORS - MS0-3 Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-6 SUBJECT_SAMPLE_FACTORS - MA48-1 Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-7 SUBJECT_SAMPLE_FACTORS - MA48-2 Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-8 SUBJECT_SAMPLE_FACTORS - MA48-3 Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-9 SUBJECT_SAMPLE_FACTORS - MS48-1 Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-10 SUBJECT_SAMPLE_FACTORS - MS48-2 Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-11 SUBJECT_SAMPLE_FACTORS - MS48-3 Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-12 SUBJECT_SAMPLE_FACTORS - MA72-1 Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-13 SUBJECT_SAMPLE_FACTORS - MA72-2 Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-14 SUBJECT_SAMPLE_FACTORS - MA72-3 Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-15 SUBJECT_SAMPLE_FACTORS - MS72-1 Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-16 SUBJECT_SAMPLE_FACTORS - MS72-2 Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-17 SUBJECT_SAMPLE_FACTORS - MS72-3 Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-18 SUBJECT_SAMPLE_FACTORS - MA610-24-1 Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-19 SUBJECT_SAMPLE_FACTORS - MA610-24-2 Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-20 SUBJECT_SAMPLE_FACTORS - MA610-24-3 Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-21 SUBJECT_SAMPLE_FACTORS - MAA10-24-1 Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-22 SUBJECT_SAMPLE_FACTORS - MAA10-24-2 Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-23 SUBJECT_SAMPLE_FACTORS - MAA10-24-3 Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-24 SUBJECT_SAMPLE_FACTORS - MAA1-24-1 Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-25 SUBJECT_SAMPLE_FACTORS - MAA1-24-2 Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-26 SUBJECT_SAMPLE_FACTORS - MAA1-24-3 Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-27 SUBJECT_SAMPLE_FACTORS - MAD-24-1 Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-28 SUBJECT_SAMPLE_FACTORS - MAD-24-2 Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-29 SUBJECT_SAMPLE_FACTORS - MAD-24-3 Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-30 SUBJECT_SAMPLE_FACTORS - MS610-24-1 Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-31 SUBJECT_SAMPLE_FACTORS - MS610-24-2 Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-32 SUBJECT_SAMPLE_FACTORS - MS610-24-3 Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-33 SUBJECT_SAMPLE_FACTORS - MSA10-24-1 Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-34 SUBJECT_SAMPLE_FACTORS - MSA10-24-2 Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-35 SUBJECT_SAMPLE_FACTORS - MSA10-24-3 Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-36 SUBJECT_SAMPLE_FACTORS - MSA1-24-1 Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-37 SUBJECT_SAMPLE_FACTORS - MSA1-24-2 Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-38 SUBJECT_SAMPLE_FACTORS - MSA1-24-3 Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-39 SUBJECT_SAMPLE_FACTORS - MSD-24-1 Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-40 SUBJECT_SAMPLE_FACTORS - MSD-24-2 Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-41 SUBJECT_SAMPLE_FACTORS - MSD-24-3 Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-42 SUBJECT_SAMPLE_FACTORS - MA610-48-1 Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-43 SUBJECT_SAMPLE_FACTORS - MA610-48-2 Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-44 SUBJECT_SAMPLE_FACTORS - MA610-48-3 Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-45 SUBJECT_SAMPLE_FACTORS - MAA10-48-1 Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-46 SUBJECT_SAMPLE_FACTORS - MAA10-48-2 Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-47 SUBJECT_SAMPLE_FACTORS - MAA10-48-3 Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-48 SUBJECT_SAMPLE_FACTORS - MAA1-48-1 Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-49 SUBJECT_SAMPLE_FACTORS - MAA1-48-2 Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-50 SUBJECT_SAMPLE_FACTORS - MAA1-48-3 Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-51 SUBJECT_SAMPLE_FACTORS - MAD-48-1 Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-52 SUBJECT_SAMPLE_FACTORS - MAD-48-2 Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-53 SUBJECT_SAMPLE_FACTORS - MAD-48-3 Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-54 SUBJECT_SAMPLE_FACTORS - MS610-48-1 Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-55 SUBJECT_SAMPLE_FACTORS - MS610-48-2 Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-56 SUBJECT_SAMPLE_FACTORS - MS610-48-3 Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-57 SUBJECT_SAMPLE_FACTORS - MSA10-48-1 Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-58 SUBJECT_SAMPLE_FACTORS - MSA10-48-2 Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-59 SUBJECT_SAMPLE_FACTORS - MSA10-48-3 Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-60 SUBJECT_SAMPLE_FACTORS - MSA1-48-1 Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-61 SUBJECT_SAMPLE_FACTORS - MSA1-48-2 Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-62 SUBJECT_SAMPLE_FACTORS - MSA1-48-3 Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-63 SUBJECT_SAMPLE_FACTORS - MSD-48-1 Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-64 SUBJECT_SAMPLE_FACTORS - MSD-48-2 Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-65 SUBJECT_SAMPLE_FACTORS - MSD-48-3 Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-66 SUBJECT_SAMPLE_FACTORS - MAT-24-1 Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-115 SUBJECT_SAMPLE_FACTORS - MAT-24-2 Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-116 SUBJECT_SAMPLE_FACTORS - MAT-24-3 Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-117 SUBJECT_SAMPLE_FACTORS - MAV-24-1 Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-121 SUBJECT_SAMPLE_FACTORS - MAV-24-2 Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-122 SUBJECT_SAMPLE_FACTORS - MAV-24-3 Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-123 SUBJECT_SAMPLE_FACTORS - MAT-48-1 Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-118 SUBJECT_SAMPLE_FACTORS - MAT-48-2 Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-119 SUBJECT_SAMPLE_FACTORS - MAT-48-3 Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-120 SUBJECT_SAMPLE_FACTORS - MAV-48-1 Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-124 SUBJECT_SAMPLE_FACTORS - MAV-48-2 Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-125 SUBJECT_SAMPLE_FACTORS - MAV-48-3 Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-126 SUBJECT_SAMPLE_FACTORS - MST-24-1 Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-127 SUBJECT_SAMPLE_FACTORS - MST-24-2 Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-128 SUBJECT_SAMPLE_FACTORS - MST-24-3 Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-129 SUBJECT_SAMPLE_FACTORS - MSV-24-1 Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-133 SUBJECT_SAMPLE_FACTORS - MSV-24-2 Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-134 SUBJECT_SAMPLE_FACTORS - MSV-24-3 Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-135 SUBJECT_SAMPLE_FACTORS - MST-48-1 Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-130 SUBJECT_SAMPLE_FACTORS - MST-48-2 Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-131 SUBJECT_SAMPLE_FACTORS - MST-48-3 Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-132 SUBJECT_SAMPLE_FACTORS - MSV-48-1 Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-136 SUBJECT_SAMPLE_FACTORS - MSV-48-2 Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-137 SUBJECT_SAMPLE_FACTORS - MSV-48-3 Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells RAW_FILE_NAME=MR09-138 #COLLECTION CO:COLLECTION_SUMMARY The cells were detached using 0.5% trypsin/EDTA and then centrifuged at 1500rpm CO:COLLECTION_SUMMARY for 5 mins at 4℃, and the supernatants were discarded. Next, PBS was used to CO:COLLECTION_SUMMARY resuspend the cell pellets and centrifuged again at 13000rpm for 15 mins at CO:COLLECTION_SUMMARY 4℃. The supernatant then discarded. The cell pellets were frozen at -80℃. CO:SAMPLE_TYPE Breast cancer cells #TREATMENT TR:TREATMENT_SUMMARY TNBC cell line MDA-MB-453 was first cultured in 13C11 tryptophan for 24 hours TR:TREATMENT_SUMMARY and treated with cytokines (10ng/ml TNFα+ 10ng/ml IL1β) for 24 hours and 48 TR:TREATMENT_SUMMARY hours. Culture media was not changed during the duration of the experiments. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites from frozen pellets were extracted at 2e6 cells per mL using ice SP:SAMPLEPREP_SUMMARY cold 5:3:2 methanol:acetonitrile:water (v/v/v) with vigorous vortexing at 4 SP:SAMPLEPREP_SUMMARY degrees C followed by centrifugation as described for 10 min at 18,000 g. SP:SAMPLEPREP_SUMMARY Aliquots of supernatant (50 uL) were dried using a speedvac then reconstituted SP:SAMPLEPREP_SUMMARY in an equivalent volume of 0.1% formic acid. Samples were maintained at 4°C SP:SAMPLEPREP_SUMMARY until analysis that same day. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100%acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 6 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples MA0-1 MA0-2 MA0-3 MS0-1 MS0-2 MS0-3 MA48-1 MA48-2 MA48-3 MS48-1 MS48-2 MS48-3 MA72-1 MA72-2 MA72-3 MS72-1 MS72-2 MS72-3 MA610-24-1 MA610-24-2 MA610-24-3 MAA10-24-1 MAA10-24-2 MAA10-24-3 MAA1-24-1 MAA1-24-2 MAA1-24-3 MAD-24-1 MAD-24-2 MAD-24-3 MS610-24-1 MS610-24-2 MS610-24-3 MSA10-24-1 MSA10-24-2 MSA10-24-3 MSA1-24-1 MSA1-24-2 MSA1-24-3 MSD-24-1 MSD-24-2 MSD-24-3 MA610-48-1 MA610-48-2 MA610-48-3 MAA10-48-1 MAA10-48-2 MAA10-48-3 MAA1-48-1 MAA1-48-2 MAA1-48-3 MAD-48-1 MAD-48-2 MAD-48-3 MS610-48-1 MS610-48-2 MS610-48-3 MSA10-48-1 MSA10-48-2 MSA10-48-3 MSA1-48-1 MSA1-48-2 MSA1-48-3 MSD-48-1 MSD-48-2 MSD-48-3 MAT-24-1 MAT-24-2 MAT-24-3 MAV-24-1 MAV-24-2 MAV-24-3 MAT-48-1 MAT-48-2 MAT-48-3 MAV-48-1 MAV-48-2 MAV-48-3 MST-24-1 MST-24-2 MST-24-3 MSV-24-1 MSV-24-2 MSV-24-3 MST-48-1 MST-48-2 MST-48-3 MSV-48-1 MSV-48-2 MSV-48-3 Factors Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):0 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Suspension | time (h):72 | treatment:none | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM 68c091 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:10µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:1µM AT0174 | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:DMSO | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Attached | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Attached | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):24 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:NFkB cocktail 10 ng/ml IL1b + 10 ng/ml TNFa | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells Growth condition:Suspension | time (h):48 | treatment:Vehicle | Sample source:Breast cancer cells L-alanine 6830986 6930796 5235145 6272074 6068494 4132669 584418.6 625718.4 314811.5 302804.5 325428.5 360641.2 503034.8 324007.6 243304.1 839424.9 278310.4 439148.1 265623.8 309274.5 209050.4 308811 207349.3 236307.3 224462.8 300998.3 242897.9 401731 364664 288676 434818.9 197810.6 446045.1 533036.7 549591.2 1123812 346256.8 942942.4 421998.7 851809.7 935495.7 352176.6 654242.7 926031.8 506748 1166587 641902.1 2574937 757010 623802.2 776665.7 924766 1263255 1006672 2374593 580810.9 428386.8 2724886 1551732 1554259 1316048 1899899 1197451 1011593 2004317 3895798 426441 489519.2 370132.2 565289.1 326336.4 416344.9 701011.2 600862.6 563937.2 1081632 1094262 700480.7 1083885 1482888 1806604 2277022 1202414 1365027 1941466 2310776 2468813 3388031 4395938 1845144 L-arginine 2511757 2333548 2345980 2797599 2589443 2337829 1000440 676237.3 517183.7 498718.8 451169.8 717142.8 834021 672933.1 665485.2 1538338 411072.6 693294.8 556770.3 506491.7 354514.2 871337.8 728199.2 799826.3 765283.8 644573 684938.8 907008.7 833861.4 734319 883603.7 428308.9 1052590 884988.1 789312.5 1002522 463425.2 798863.2 742925.5 671490.2 732003.9 675064.9 3035053 2996304 2809850 5678054 2938714 2782392 3126023 1876375 2156490 3053211 3820004 3409159 2698805 652615 393976 3352751 2478230 2869229 2236634 3249489 1801890 120673800 3793952 4111718 2216310 2251526 2440046 3096526 1759940 2135274 3218669 4217986 2698859 5541250 7039438 4189201 1268880 1742507 1820202 2548876 1710554 2011250 2161128 2368582 84211820 4120666 5415912 3630195 L-asparagine 209355.1 169459.9 148430.7 240403.3 161194.6 133284.9 90903.75 99815.57 30975.84 59570.59 55901.7 46171.22 90810.79 47442.32 42771.47 174272.7 50225.14 109504.9 29848.69 21862.7 13625.5 69962.96 63302.73 34078.7 31827.04 68358.98 47715.58 66731.84 75862.06 34347.45 172583.1 23201.07 70444.51 189298.9 232727.6 175195.2 75818.76 82701.38 93412.59 63648.95 99964.12 95594.31 80057.59 151793.7 153877.1 305220.4 182247.7 303320.7 115661.5 146078.6 127103.2 232543.3 226152.8 148741.6 281100.7 106879.9 88537.65 536819.8 459953.2 228056.9 183575.2 430390.8 218851.1 98441.65 314499.9 470389.1 289275 229863.3 274330.5 183865.8 144813.6 174228.1 174875 190671 147035.9 185781.1 215250.4 141716 244331.6 286705.6 438659.1 419179.2 322806.1 315024.8 289074.4 401769.9 1696818 428412.8 571075.1 202324.3 L-aspartate 7449806 6401056 5594612 6521866 5054026 4439498 680259.9 744030.8 351464.4 453831 334087.1 425374.2 303908.1 303214.5 287977.6 470036 215851.8 325199.9 215690.6 136965.2 130828.9 266742.2 191345.7 244811.7 161367.1 173692.1 179712.1 239829.8 225600.7 270272.2 226954.7 237104.9 313381 320159.9 285301.6 482823.9 231816.2 556674.9 347734.3 379033.3 340633.5 168090.8 901574.2 1420653 570870.2 857277.2 935176.9 2184276 826445.3 1509809 1224052 1961486 1699001 1538235 1474217 521927.2 449818.8 1948704 1080568 1616379 921744 1691925 1191963 1061486 1753449 3008481 220331.2 354152.2 170798.6 457099.7 258791 314560.2 802187.4 887962.6 945866.6 2821725 2921502 1244790 507051.9 778198.7 763038 1119384 656858.4 592307.7 2975365 1999376 1904700 2505203 5055438 2653316 L-cysteine 219048.1 187362 194506.3 162265.7 189023.6 101616.5 21875.99 6967.643 1632.864 9393.519 928.2308 29299.12 18335.8 936.545 922.4122 25475.95 18375.19 42488.88 2494029 1432465 2387241 2542069 1898875 1274987 1651486 1105698 1574587 2121466 1867950 2206022 1864231 2031496 3082305 1602323 1864679 2296436 2378835 2981461 2045351 2063913 1924599 1270545 2054559 2222004 1202840 2038290 1987609 2531393 1446438 2773857 2352780 1990453 2052621 2204120 2073976 2155059 2547483 2239938 1362107 1339114 1348649 1963814 1724549 1320816 2365500 1956609 969321 2082751 1439660 3037043 1298021 1809871 2643666 2242111 2278514 2077952 1904430 1445745 1923720 2004033 1991331 1319395 1421027 1730644 2792583 2230796 1632514 1513486 2025067 2066957 L-glutamate 14181840 13437580 10938320 12914320 10303030 8997425 5350081 5873086 2909326 3253988 2731638 3763920 3438993 2679572 2248010 4011033 2046097 2723627 1022426 500168.2 475497.9 1301312 1087753 1091046 936022.8 1260255 1167070 1268353 1394830 1374099 1318640 713684.4 934136.2 1786700 1702792 2097986 1054994 1145653 1634492 1447197 1471159 913143 5413148 8154010 3585677 5753556 6274418 7465674 6179198 7972442 7609818 10073120 9457431 8602405 10223520 1617340 1422485 11323650 7696238 8115284 6788944 10494600 7268062 5863362 9027775 14393870 1234854 1676833 1172032 2341158 1386439 1622545 2719325 3314810 3043736 8733041 9759151 4807496 2899631 3646959 4729618 6552882 4049156 3637970 9862651 8284828 9857109 11633760 19190590 9943159 L-glutamine 19284010 18081510 13457000 18652560 14847640 12230320 4389204 4141571 2211944 3653150 3172308 4193862 3614212 2742013 2535750 7062142 3031338 4750626 915660.2 1075572 292019.2 1013576 874523.3 1006716 822484 1195171 967663 935418 1171483 1381018 1953788 920443.1 966120.6 2976882 2759521 3441640 1712763 1579721 2585556 1850591 1804405 1870584 5156172 7534916 3550805 6426300 6773002 8372460 6488290 7311468 8530147 11601080 9950763 10145630 12359460 2023465 1513954 15915240 8076796 10547450 7376826 10109770 8251072 6809696 9294349 16214520 3615117 4656538 3321835 4208179 2191737 2963335 7848292 10333470 8658460 15132400 15224370 6964852 7120370 9338723 12141920 10101030 6434956 6091512 22257080 17382970 15849310 18964180 28743860 17197020 glycine 2820082 2815518 2046049 2565693 2527771 1911440 1398874 1236093 880528 1163902 939265.8 1099739 1636726 1232416 1111816 2323554 1183052 1645845 870930.8 723849.8 827042.8 844770.9 835874.6 858584.2 728116.6 763565.2 808375 820583.4 904876.1 868690.7 728882.7 839896.8 920129.6 849323.5 828706 1307813 792934.4 901453.9 806889.9 875993.1 844500.9 742662 1001607 1276218 771127 1155741 1161516 2122936 1271794 1260314 1258732 1883108 1919669 1756147 2846777 830107.6 811158.7 3461458 1634819 2341886 1624713 2283321 1816190 1580852 2239189 4258996 815868.7 903935.7 832775.7 784421.1 666243.9 873728.8 1892474 2619258 2184581 2265339 2581865 1318416 1790097 2493732 3331219 2612929 1353810 1622248 5145994 4932170 3385863 3969583 5762032 3045622 L-histidine 2727932 2640173 2112500 2803827 2696909 1966641 627059.4 501126.5 340661.8 452467.8 365116.5 527877.5 675228.5 383866.6 343465.6 654449.5 376707.2 587652.4 261369.3 197791 108111.7 205993.1 221027.5 222604.1 277755.7 193626.3 230716.8 357545.5 259918 270174.1 263249.2 331918.1 603374.5 355096.9 322918.5 760520 345827.4 744372.2 319199.5 482314.4 437601.1 335450.5 955768.6 1178181 759864.2 1313676 997920.8 3199926 1283091 1117890 1304894 1299919 1293925 1132030 1875917 1142792 651907.4 1946993 1065532 2032866 1143262 1490256 1060438 1414048 1375120 2877132 299475.4 479678.3 254478.4 718958.7 423081.2 475612.8 661769.6 804463.6 721037 2058689 2042011 1301544 827358.6 1518574 1065320 1510487 950754.8 813795.5 1517464 1561610 2297828 3828064 4162684 2649468 L-leucine/L-isoleucine 68393240 59592350 66813280 59703320 66723280 57338790 12574350 13253770 7005452 5297879 5031560 6339656 19365230 6226842 5593968 18220970 5456220 9603221 4804564 2783623 2491989 7906528 7112376 4835638 4534232 13772170 8032270 9171060 17265170 5038430 16548200 2113908 4435358 25772630 26694730 22587760 6839722 6134666 10745110 16336890 22489350 9848484 13073580 26718200 9635615 53320370 13271500 41064620 14917970 11938560 14963720 21026290 38613020 23313930 50001070 3179295 2729050 50268010 38722150 23421900 15524060 30510250 19565800 13584950 27095040 44617030 32692010 17516970 24070150 27690120 12388980 30211090 10466290 13891540 9678702 32850580 35344180 20230340 21393270 20690370 43766240 101341900 80280220 69450420 17765910 30858370 26238080 57195390 72078570 26809640 L-lysine 1809147 1617763 1385363 1587724 1628077 1284672 404563.8 413197.6 283116.7 131812 132639.5 206610.6 430355.7 293288 339069.1 320760.2 112976.8 158677.2 258826.1 225232.8 177840.9 239815.4 292246 205158.4 211314.3 261249.1 266123.6 365029.1 370880.9 206384 297867 199338.5 294649.7 295734.3 292085.8 505071.7 260523.1 393102 266094.9 513371.8 547287.6 205196.2 872871.2 1047203 781609.1 2080851 842396.5 2255654 960758.3 636625.5 779978.8 911482.6 1386140 987804 1141192 335248.1 347815.2 1029919 479298.4 753568.2 582204.9 944635.7 511454 746925.2 995011.9 1901521 741410.9 779033.2 784367.4 1008829 484098.1 757375.2 1097993 1099835 783928 1467925 2008906 1048890 356723.5 606148.9 734529.9 865376 677190.8 641691.8 679555.8 874206.6 3421496 1038548 1683620 913519.2 L-methionine 20012320 18717170 18981900 19727030 23976370 17934570 2769312 3284103 1133387 700955 780259.2 1549512 4238947 1044785 924702.4 4273530 1521053 2079177 640192.9 462021.5 295774.9 1142526 1157926 931290.5 1342644 2646289 1507141 1739516 1781915 907834.7 2265098 390753.1 646429.3 4105051 4212350 3525711 1368606 748497.2 1827003 2605588 2750687 2669546 3964769 6085816 2565094 8993737 4613478 7622240 5320330 3015673 4335551 4658146 7729352 5839068 13538480 502012.9 444279 10657480 10068460 5910696 4762320 7500834 5975908 3285742 6699784 9511729 5120180 3447672 4937928 8350418 5073442 4284944 3078745 3649237 2795688 9786431 10617390 7047856 5647968 5508660 8400795 18088930 13212840 9496775 4988378 6962516 6340598 22772680 21369700 9403690 L-phenylalanine 28012290 26401530 23880970 24652750 30222330 26301790 4627036 6859742 2858597 2280151 1774439 3338493 8955835 2772870 2580287 7858450 2898133 4552558 1845032 1378016 983648.7 3457529 2897562 1543847 2948726 7637842 3263282 4284036 7571712 2222270 8265080 1038676 1631956 11961990 11611980 11149130 3416822 2484762 4512368 6429354 10440160 5623154 7577058 11588010 4933334 25646040 9039563 19954430 7989398 4826732 6904948 8499555 16477630 10657200 20612260 1463628 1068296 22180730 20344190 11240650 10082060 13911960 9539407 6152920 14955780 26535460 12434750 6692240 12449530 12654140 8064286 14166050 4247190 5233804 4482190 12295230 14501170 11208330 10795740 8269398 19128160 39024230 40084270 39737170 7352332 14352760 17696070 37510740 34928850 14547130 L-proline 9198369 8505914 7603280 8168042 8591201 7743874 2634168 3380746 1449814 1633461 1527797 2018688 3534159 1655033 1212121 4630272 1705149 2642655 903863.6 730438.9 472892.2 1253263 927161.5 964748.4 921973.7 1071632 889104.2 1361494 1242460 822954.7 1598990 931459 929616.5 2594963 2242336 4317998 1526443 2198692 2078316 2715347 2801416 1585114 3266196 5481708 5402908 5782686 4587818 8174862 3789389 3368360 3675493 5029690 6199550 5037514 9140078 1334514 1077510 11082020 8335162 6922434 5009609 8637323 6183530 3838601 8083034 13233740 2190792 2438535 1937799 3030100 1672323 2541688 2534634 2987888 2595795 5271720 6856842 3658276 4640320 5500402 7272416 8478923 5732842 5163846 7134854 10336290 9649694 12635490 16930570 7209240 L-serine 2264009 2138007 1557398 2180850 1741986 1370410 576891.2 491472.8 249132.9 289237.8 272928.5 230781.2 332746.5 333119.4 284953 378527.3 176726.1 253630.1 270428.7 231336 208789.6 150871.4 99214.45 209214 148814.5 92261.71 93081.28 308898.2 147012.9 171827.1 166458.8 258007 674649.5 165643.6 201790.8 752157.3 230907.5 1719112 217247.5 613842.3 547187.3 122625.6 512186.7 590159.1 316867.1 456615.5 383347.8 3860717 432415.8 642376.2 577189.4 1134715 673137 746629.5 980658.6 1715336 1234651 985797.5 463713.2 1385848 391051.4 689786.8 511467.2 849616.8 861619.1 2917267 160683.2 299490.5 173982.1 252443.8 100416.4 235749.4 708210.8 808692.2 670109.1 1076905 877891.2 431797.9 472244.1 1270131 669435.2 544916.2 332637.2 350088 1648010 994491.1 1205233 906995.4 1563108 942384.8 L-threonine 9722377 9502791 7438558 8880212 7414146 6175998 1794015 1832709 769902 812868.2 699399.2 872986.5 1512647 992563.6 953174.5 1773926 636236.4 1075499 306131.6 189782 163964.3 402954.2 295469.5 319122.8 248361.9 308318.9 328378.7 395787.4 379558 403763.4 605827.4 281404.9 473987.7 846696 783180 1378874 522114.9 801179.2 709870.2 788541.2 882748.8 438056.1 1223439 1887036 797312.8 1902119 1282498 3648382 1261421 1366065 1601030 2582303 2470043 2210440 3703267 721248 634919.5 4804141 2384375 2941692 1782258 2886603 2178144 1683308 3023347 5717158 862173.9 1303818 755104 1006175 521829.7 762769.8 1941419 2147772 1998273 3242593 3117549 1486141 2105001 2847595 3699487 3217890 1524933 1814933 5146326 4496742 3759454 4773682 7069918 3478860 L-tryptophan 18065400 15543440 16180560 15849630 16792710 13640050 3433075 5026240 2210486 227877.9 220894 241689.7 8188008 1934690 1642049 486519.4 271976.9 314270.5 470840.5 436032 415243 786717.8 799814.1 608360.4 1090120 2210088 1021808 1699217 2520210 723105.2 798038.1 327303.9 1185377 1670925 1552012 3178209 613363 1231461 564300.2 2515095 3011516 1227520 2084806 2878064 1653907 4136059 2027449 9846337 2062649 1084355 1809134 2661850 4505319 2172737 3831725 805108.2 889438.3 2832036 3568501 2625331 1319532 2217216 1178548 917448.3 2702665 7663242 945734.6 952147.7 1234324 970918.1 706457.7 1561545 521011.2 977817.5 608549.1 2557066 1927297 1723323 719759.8 1671269 758940.3 3347101 3912234 3585355 513439.1 900846.4 36488200 2783390 2566884 892851.3 L-tyrosine 33385800 32231730 30879670 32879300 40382600 29090690 6281230 8115102 3467489 2437724 2430080 3953424 12528300 3545198 2876538 10734310 3962869 5549564 1617447 1706126 1152765 3570807 3253833 2226982 2984318 7396522 3496113 4424386 7761658 2252546 7400270 1294287 1936113 12309920 10861180 10217480 3522268 2896893 4639478 6808618 8963059 6978612 8185490 10684220 4617492 25454860 9857316 19756270 9600347 5655754 8032722 10235570 19037330 10772230 24238870 1850167 1473070 29455590 23697550 11766070 12502310 18169890 12544230 7734258 16823770 27516160 12162610 7574238 11411440 12123030 7780086 10947900 5187106 5994022 4767470 12233300 15007200 11802690 12413520 11576460 21471370 42221800 33842450 29795970 9503839 16826650 15471650 38541690 43861680 14539870 L-valine 12522550 10506530 7664388 11074260 10820550 8255810 3285522 3745223 2232514 2500310 2171806 3046576 3225476 2428979 2040467 4264375 2269375 3078604 955179.5 8779149 970492.5 1402986 1398567 1133992 1271880 1591422 1210338 1481299 1661613 1246484 1556667 1135506 1272311 2941602 2786161 2899347 1565065 1636794 1766551 3230301 2149075 1917251 2908192 3836163 2308726 4376276 4198534 5525470 3370642 2566894 3355235 3552947 4014483 3538234 6393526 2047646 1440101 6005550 5241664 4484266 4444608 4633218 4129795 3520361 4781722 7303732 2741460 2242605 2655652 3460161 2161349 2564539 2203585 2220356 2248214 5848578 5980014 4345104 3558383 3519192 4177065 8599150 6124670 6446906 4494055 5416070 4950182 11250560 11604390 7953952 L-cystine 23033.34 9626.51 21155.17 19297.35 16348.08 23100.62 105581.1 149704 86754.08 63130.54 61659 107069.1 68923.08 39112.14 25131.33 74657.12 45703.31 46957.11 4374.363 10763.23 6725.664 24268.26 10173.59 19553.66 18353.72 23645.34 18552.59 18144.15 27869.42 14456 13369.79 15122.32 15211.38 18423.32 17200.54 15532.83 12202.72 16875.24 17347.08 17407.98 13153.2 18697.11 7061.157 18430.77 20098.96 19939.28 20409.76 15157.82 18541.56 6210.637 7426.59 10104.61 17967.3 15007.38 23261.74 19719.32 1800.034 31061.75 31746.8 20138.37 26912.95 39412.81 31298.26 16965.21 39345.96 39784.93 17842.61 14274.33 15525.92 13074.97 8243.386 16108.93 0 7374.991 3891.058 8277.286 13287.74 16934.06 14681.75 16782.23 9105.26 31240.97 22284.24 24149.58 15054.03 7885.978 33744.79 18536.77 10761.25 19000.06 AMP 7646136 4292892 7579794 9869673 11283970 8628030 7509102 9750197 6112586 4026473 5909996 10289820 7570832 4745568 4839802 7036294 1155561 6799618 1902759 1484169 1321849 3276067 3727953 2886671 3534389 4440560 3861832 3041684 4332572 2841623 6025020 1944964 1736992 6010606 6471448 5238592 3499827 2025102 4552716 3644575 4627268 4887104 1680216 922076.2 1844497 1682566 1069806 1290443 1718511 1649981 3970653 1575198 1566431 525120.1 492978.8 99647.16 104976.9 1693041 2100893 4558362 2279599 2932011 1571024 746712.3 2059624 1654013 4653022 968194.3 879154.5 7376470 2938362 4862600 5510306 413678.6 417632.5 2507112 1595339 597335.2 8433169 1628010 1876474 19487640 15491300 11422410 12935590 13076060 6713944 30232320 29283610 19662450 dAMP 69238.63 68525.8 66723.91 60181.12 88374.03 61973.39 21446.07 24627.91 9377.509 4897.476 1270.61 20231.3 33533.58 953.9129 3667.864 34089.96 15763.81 28914.03 16310.32 4199.578 4882.12 41899.69 47041.04 32632.13 32807.46 140394.4 44197.57 61455.75 110484.1 29312.9 70345.05 10397.01 7088.391 130676.3 146772.4 97943.32 26067.54 20109.78 60526.25 72224.27 95368.98 83696.47 58657.19 55694.88 36008.13 93407.98 46712.19 41154.25 38117.71 32340.99 36658.93 36596.11 80444.34 68384.7 57305.08 10613 4734.681 68999.65 105658.6 41026.97 44361.83 65091.95 58358.28 23442.09 72077.23 65175.3 156613.4 89354.21 156532.8 82583.44 87663.02 103095.9 55559.16 64229.61 75453.18 53085.79 61788.14 67942.55 71871.3 71157.18 100920.5 117788.9 192171.3 173912.2 35805.96 85402.59 16614.68 61407.73 53982.5 47945.5 Adenosine 387584.1 245826.8 629242.1 557825.2 912934.8 459775.6 284435.3 1096140 184050.4 211546.4 323576.2 590072.8 892193.8 240459.4 175219 1849629 133267 635596.4 3067075 4663728 1836376 8390767 9474219 3663729 8349266 27535160 10606320 14354500 14171810 5643770 19676100 2697097 5452544 44095630 31567300 28513050 10490350 4561149 14803060 20017950 25659380 26436420 999616.1 480196.2 993744.3 1908929 1577072 1900370 807950.8 437089.7 1495541 1014334 675675.1 621396.3 440195.6 57634.73 71960.67 953034.3 1430760 1193821 1181509 1475646 908841.7 624313.7 1288158 581057.6 20702620 1247549 2050311 18674400 7439488 4760660 5329214 239984.9 254455.5 812121.9 481237.4 427595 3329389 2148964 1799622 41750650 57027840 35952330 4565740 9764631 38000240 41049950 59125460 22967250 Adenine 38875.61 41850.85 88971.2 65067.3 66642.58 55853.31 54156.04 103974.1 32377.31 39990.25 49826.21 59325.63 69030.47 47245.96 44081.82 139672.9 31724.65 66830.27 320190.9 273132.7 205028.1 870206.3 946401.2 389030.4 644580 2459298 977841.6 1407597 1488786 551236.9 1998834 277176.7 570290.8 4263440 3116965 2770929 1023061 474786.8 1480573 1862433 2690795 1812167 132102.3 111041.4 110981.2 275846.5 138145.6 210648.6 76314.74 102451.3 155325.3 147879.3 159735.2 111142.6 103611.8 34930.14 35764.64 157475.7 178506.6 210603.8 89300.1 197021.7 122788.3 62665.1 174320 117353.6 1896821 172351.9 216934.4 1492467 475898.9 533866.9 528905.8 57296.82 74321.2 123674.8 79974.06 56311.95 312030.7 237287.8 231307.9 3862314 5068204 3569952 472788.2 951142.8 3303860 2818846 5824552 2024128 GMP 692803 375089 609678.4 810895 706736.9 654650.3 555836.2 971214.8 381730.9 305342.9 446665.2 715994.7 599561.2 335306.1 318954.3 635918.1 98599.44 567173.1 431422.2 237414.8 238649.3 819957.8 803570 544782 709396.6 1345230 899233.7 809528.6 1254888 583685.2 1306547 303728.2 181044.8 1493857 2004766 1309537 550777.9 284489.9 767450.8 854744.4 1259620 929301.7 159236 116958.5 130605.9 385419.1 99837.57 143437.1 178505.5 156352.5 293287 180121.1 300234.4 115333.2 112696.7 12029.17 12796.01 270632.7 443888 469273.5 258656.4 456577 239415.4 67499.74 302714.2 357543.3 1004593 181432.9 137702.3 1495218 406361.1 1025093 623699.1 48401.05 63388.81 247958 183864.6 86391.48 1051836 275892.5 310176.7 3817083 3876238 3123719 1249557 1882558 758550.2 3823893 4609390 2226816 Cytosine 40309.96 44119.86 25633.64 47331.51 37053.2 32274.31 44937.06 45143.32 22625.21 42700.8 41686.89 61271.25 24211.89 26646.37 32579.73 32459.75 13589.29 30532.53 17101.07 16340.19 10786.13 20636.94 20438.14 19956.75 23487.19 28756.62 24020.42 22526.87 19408.89 18728.27 26762.7 18636.85 14337.25 35183.8 35892.21 29723.89 18112.44 17869.28 22900.46 24107.38 28458.02 33970.83 20598.31 26679.16 23865.85 8510.662 19820.19 18665.67 15686.68 24699.6 27034.35 28305.61 21150.72 26388.59 25677.97 2764.489 3815.449 23888.01 23130.09 40926.25 21689.56 36254.9 25658.2 17182.27 22806.38 29141.99 30226.51 13809.93 11840.98 35435.95 13372.45 20016.23 27456.38 13320.78 51704.71 27040.87 28231.98 18338.55 21153.14 15798.13 20281.35 58377.93 60114.76 39872.06 75409.59 52079.45 223072.2 101410.7 164606.6 92000.63 dTMP 27616.1 20752.33 28340.14 24013.67 17755.52 35104.5 27004.53 39921.42 7317.391 17621.97 14857.03 13438.15 16790.86 17295.95 8968.07 48299.78 11062.95 13035.84 11403.28 2141.51 5068.333 17033.23 11908.83 8048.881 1681.083 15676.86 16118.95 10606.6 27203.12 4850.2 55547.66 7051.461 19544.3 24941.07 29865.74 24080.65 6853.076 3485.841 8981.615 24391.5 30610.76 3930.077 7735.033 21799.74 7175.042 73367.48 18040.56 25899.63 44731.08 11280.36 8094.222 12039.85 150409.9 48977.62 346814.5 21552.73 16519.46 47933.24 55444.87 50903.64 59203 51813.61 22479.81 16997.83 51898.34 91059.06 185052.5 14604.15 67095.18 22415.08 7564.001 43782.55 15800.65 24950.87 3557.066 27079.09 17161.61 16840.17 34796.73 18100.1 36635.16 202225.2 87415.66 93680.77 10645.23 28257.11 44556 43078.98 38772.22 21456.65 Uracil 15144.98 12498.82 16102.06 18731.94 13698.05 13526.76 19402.2 20566.55 10433.83 14280.36 14808.64 11599.96 20447.6 12909.39 12401.69 25187.05 12539.15 17565.01 32999.73 52422.87 24562.38 52986.89 53334.67 40813.33 51122.34 99564.9 55362.58 70848.99 87284 54295.91 147249.7 31167.86 236458.4 234532 214334.6 181776 84828.34 61733.09 97704.41 127573.9 255198.6 167685.7 18199.22 23188.3 31642.97 40030.56 11519.59 98368.81 13586.07 18534.99 9646.93 29343.77 29271.81 25521.31 22901.4 15313.25 15355.21 32176.45 26177.07 34308.15 13742.36 34555.34 15526.34 31845.58 32378.64 50705.48 105592.6 40975 36045.5 58382.04 17446.47 48567.15 41873.89 25683.67 24232.29 21973.38 21430.48 9887.004 33655.22 54124.43 45685.12 141870.3 159301.6 134848.2 45318.94 69288.27 1516013 67187.28 371544.5 50535.39 IMP 1558.804 2002.817 2008.628 1633.601 0 2370.409 10717.95 18232.56 8428.63 14572.98 12220.79 30799.42 44421.97 13825.26 5783.202 58630.12 27286.63 50725.27 24598.17 18477.44 14065.04 57072.75 33785.03 50722.54 50221.04 76318.52 65998.34 53694.05 76160.57 40229.45 327313 31856.2 17914.46 412237.2 347711.5 301807.1 111980.2 70657.86 146638.5 165616.6 247462.1 172023.4 36829.64 60036.8 9793.906 10497.73 11071.45 8788.053 52311.12 16313.73 13970.03 14796.75 31141.26 47419.03 52384.19 4005.215 4661.423 73456.16 98835.13 89426.37 18804.79 205213 43474.94 23916.39 129029.4 68947.01 487837.8 150599.6 112476.9 89279.99 48005.67 75730.12 69334.8 38259.21 35063.52 30143.16 32710.49 11575.18 81997.25 101620.3 152534.3 290032.4 377946.8 384431.2 102461.6 211575.4 107411.1 134666.9 232760.8 99485.31 Hypoxanthine 9247.591 6786.681 24036.9 40905.95 25361.48 34546.26 68569.69 95906.4 34987.8 85143.45 82915.09 81711.35 82526.6 46581.09 46669.78 283651.7 274469.3 349004.2 129337.4 847061.7 192545.3 209866 143974.4 161187.4 317869.1 238837.9 176799.6 304830.5 258928.6 141994.9 550830.7 242450.8 266694.4 1042753 677730.2 831129.1 645121.9 544451.2 629931.3 1304785 1356031 722637.8 341502 415498.9 176374.5 145636 134064.4 3180290 521851.4 221024.9 155457 362748.8 265051.4 336877.5 162248.9 281621.4 245529.8 358051.2 446987.5 253651.9 123060.6 1784744 254307.7 370650 961768.8 1294678 754138.8 559393.4 476750.8 207438.4 132245.2 463623.8 226273.5 241278.3 180796.7 216843.5 114364.5 110114.1 474207.8 486437.4 885332.7 580910.8 940656.6 1167451 344013.8 299495.1 154016 195099.3 634503.5 238092.4 Allantoate 68062.15 72072.7 64985.58 90835.12 79098.71 83600.93 72367.38 45935.83 39421.16 50391.67 44529.82 27628.94 31379.48 36298.91 21595.59 48590.61 27676.37 30944.4 22072.75 95737.04 29152.67 34887.95 7011.878 46403.56 40933.88 17130.17 18179.89 79143.45 65111.64 27449.92 11436.48 7047.766 11467.8 29713.95 34381.25 235471.2 42464.62 111838.8 25225.22 217107.1 245305.6 8305.804 61749.84 39083.02 23887.76 80855.95 17741.01 527274.7 27414.41 7759.519 22927.56 50525.44 32597.76 42510.21 105351 13449.51 38656.58 28059.92 36093.4 98767.93 34165.74 35664.08 39056.77 77311.6 105536.7 342263.4 33719.75 37144.96 41699.25 12318.66 16297.31 44045.12 64136.04 18853.19 11547.56 73305.52 55663.34 55594.59 46472.61 84149.12 0 67454.07 89824.12 46384.93 36519.09 15400.9 12555.32 39243.5 25180.03 8027.938 3',5'-Cyclic AMP 181867.9 197368.3 158139.3 184205.9 204096.8 142576.5 170925.8 221495.3 99359.98 222781.8 177315 316251.6 285257.8 94708.02 60686.5 580047 194460.2 238204.6 15255.09 3985.661 5794.008 40379.46 49722.17 24457.12 32374.7 155083.3 36621.41 59267.74 118306.3 26413.03 322177.9 35257.86 11770.47 1033441 769959.2 528863.4 204320 91997.5 242996.5 340676.2 433879 325852.1 74017.62 189424.2 53380.44 357864.8 211380.1 132394.6 77709.87 72028.77 89273.23 99117.12 167397.4 104507.1 2834625 134661.8 73936.09 1546349 2509516 1058076 605805.5 1563886 963986.5 446618.3 1094534 1388542 367548.5 251921.3 428954.1 310857.3 239471.2 455510 57350.9 161216.8 101373.1 161488.6 294946.4 135404.8 1678581 1719610 3005398 3033510 3215754 2801870 458119.7 1848710 596430.8 949111 1439668 564743.4 Pyridoxal 119323.7 115745.8 127485.9 162980.5 169141.3 168933.1 108357.9 141003.9 101209.6 53125.82 60341.36 93437.15 161841.5 56842.22 40615.54 192607.9 84469.62 116249.7 21289.36 42402 13033.68 30606.69 32919.6 23449.01 53713.21 98893.93 46364.92 44076.98 37211.07 29655.92 44665.61 26185.86 28327.44 91618.28 78122.49 66625.15 32852.36 17939.66 45329.74 66236.74 61841.9 79488.16 132689.3 246874.6 137637 265560.7 333282.7 194437.1 282619.7 118608.5 205194.1 96968.71 193218.6 120841.1 461994.8 29467.66 16825.62 269279.6 636649.7 105481.8 358561.6 285974.5 268649.7 111631.7 208564.2 223287.5 302365.8 124669.9 293487.8 254595.5 261418.2 147953.7 88258.74 81234.2 59134.24 229600.2 241629.8 242096.5 232202.6 141623.5 239637.6 424161.3 688301.1 292134 164560.4 217402.2 271706.6 446412.7 287783.6 301303.8 Nicotinamide 2010769 1789872 1613302 1949542 2271054 2009170 1658447 1946720 1385060 1498309 2041224 1856269 1816252 1085587 758093.7 1944022 1484596 1744324 807753.5 3816861 792648.3 1223399 1056982 798967.7 1765087 2315328 1675282 1586218 1563431 1171752 3786955 2062215 1898460 7486374 9326592 7382422 3277791 2073714 4381425 5409416 5449094 5804942 2530544 3323950 1642053 3260217 3029496 9683099 2472336 1572763 2637416 2587413 2384773 2004422 4338778 1190734 874851 3586633 5632800 2609953 3175264 3920007 3454595 1644599 2760456 4391476 2480990 2014079 3533787 1984685 1915482 1582827 2182362 2258560 2447250 2292017 2682395 2378348 2831696 2464048 2427770 4752052 5550890 3100866 2794080 3805517 3333159 5390776 4299312 2861329 NAD+ 624752.6 605614 492054.2 632928.4 769039.8 611346.1 371205.6 434166.6 315530.5 252909.5 232649.1 395995.2 565890.3 307863.8 264705.3 521174.3 326095.2 404504.8 63768.97 79394.6 44758.22 153223.8 171999.3 111869 140947.5 199641 139369.5 117302.5 175531.2 102151.2 154955.3 45031.86 42070.79 225040.2 239654.5 232592.6 89113.55 52440.78 123524.3 123753.4 144783.8 153285.9 550464.9 720421.8 457842.2 909506.2 999685.2 622625.3 588382.7 325964.2 586799.4 405760.9 758402.5 455022.8 1212454 111130.4 78670.32 1162873 1182609 783866.8 657721.1 883544.3 745034.9 489873.9 821883.1 922119.9 355789.4 370012.5 485247.5 349719.8 317076.6 294068.7 357541.5 502798.7 430461 599106.5 965213 529592.2 426277.2 484741.5 606891.2 688300.1 497841.2 400499.6 450414.7 799616 463936.5 1120771 1070295 790469.1 Glutathione 108554500 101309300 98649720 85530140 124954500 76103460 25844840 35207480 11052460 9302761 1035087 25071660 42795560 4458339 3433137 33069010 18435050 31583150 14034220 10830200 6813310 32511840 28141590 21864050 38365800 68680650 43654160 41357900 51419650 25081690 48981120 11303840 9724789 94324950 89225880 78410560 28829400 16465190 48505550 52709940 53561070 66997390 67580490 115646400 47166680 120796200 97487640 84999880 69286700 59054370 82814650 63229730 113899700 88426700 117640800 12056250 7848082 205235800 213410400 100771700 83264830 154504800 114871400 45994700 127926500 175347300 93687650 95438010 131668200 112413100 107886900 89080780 90283220 115292800 101345400 111752100 165559000 104302200 128263900 126916900 180854300 180932500 208972200 144035300 115003300 181860700 100415100 173321600 215339000 102493900 Glutathione disulfide 10833050 10940820 9633429 12560900 11650570 15610800 10091620 14951230 8717580 6159908 8280114 6908598 14211120 7076286 4088472 18298480 7417568 9230395 365941.6 639528.2 296545.5 829871.8 1220010 659344.5 1112691 2730556 1321234 1481505 1899704 654290.6 1895311 250318.1 325173.2 2404126 2720434 2257600 1104451 279668.3 1443549 1570470 2135994 2351828 2263526 2995663 1616697 6695504 2355602 2488792 4827286 831168.8 1696383 962965.5 6326522 1860704 27030390 385311.5 297278.3 5762042 5507274 3572271 6568098 4069585 2963216 2356945 5425846 3706694 9718407 1505904 4815156 1274344 829984.1 953061 1163483 1519509 1010446 1720530 2201790 1468207 2125832 1739079 3684410 9623468 3175019 2922381 858748.1 1751356 665124.1 3034841 1906721 2009209 Cys-Gly 1266743 1236074 1185885 980371 1463603 919310.7 295576.8 419789.5 131470.6 120256.1 27970.32 292220.7 541378.8 60616.25 40098 471629.2 219130.5 378006.9 173687.9 145024.9 72458.98 453249 392736.2 271564.6 510917.6 949580.2 586031.2 543505.2 646084.9 326867.7 629495.3 146332.5 114464.2 1393054 1316541 1049415 375999.7 187744.8 656123.4 684007.2 659336.9 958229.3 1001489 1619032 654431.1 1692223 1474670 1189446 968262 850233 1248120 905379.5 1515523 1193932 1611672 152602.4 88789.77 2996585 3112520 1500521 1250508 2286811 1693551 623093.9 1841134 2457196 1355956 1314757 1844807 1639761 1608589 1229948 1291627 1556787 1402189 1545974 2356995 1529525 1779456 1834434 2477769 2346453 3118690 1955943 1869594 2513292 1494180 2947557 3190239 1536169 gamma-L-Glutamyl-D-alanine 348798.7 327227.6 364552.9 317621.3 443381.8 388458.1 37570.1 36677.48 25581.8 21136.53 27757.79 31102.58 66456.18 26249.22 21707.97 103226.5 36927.67 54717.09 5775.208 7192.967 1486.74 9713.12 11463.25 10656.79 7271.109 12491.15 14357.01 11777.23 10979.18 6516.121 6159.903 1821.447 5837.586 33140.29 17027.68 31079.18 14399.8 4783.228 28559.69 20382.4 19736.75 24322.54 46326.28 52791.39 34034.33 60547.73 61617.47 35776 44655.67 26669.72 42761.84 41590.78 58697.86 52537.45 220741.2 5970.938 7741.559 210134.2 214216.1 144697.2 142320.5 197255.2 198565.1 79116.5 165793.9 141317.1 25549.3 16852.12 36204.79 19625.08 15792.99 15884.61 49287.44 31972.57 35648.64 33853.71 37713.6 36269.93 77703.53 53970.88 87645.41 107472.6 69031.84 69038.38 88035.1 66067.98 46687.15 140547.8 82656.44 65067.45 gamma-Glutamyl-gamma-aminobutyrate 37400.89 31384.81 32843.98 31484.61 34645.61 37539.74 6321.774 3447.255 3059.758 1709.108 1315.88 2382.363 17366.07 2633.391 3729.039 13414.26 4327.215 7453.65 0 2076.933 0 1939.535 6093.77 4253.443 2330.161 19154.63 4588.036 3140.812 11312.85 2254.233 10464.31 1395.161 22290.06 19352.18 16108.95 16879.03 2745.701 5927 7878.471 6455.17 18604.9 16003.01 33918.96 47762.45 19819.59 49976.09 40343.28 30425.97 26046.66 17116.16 23498.22 26504.82 69546.43 30887.13 100342.4 2607.426 1728.638 51928.67 98083.5 36789.28 35776.28 86654.03 50012.79 26322.29 75008.37 68207.34 53622.16 48546.02 66809.43 49847.98 40233.6 25267.23 31714.89 40416.04 29697.89 46282.44 59334.71 44332.36 58936.34 53478 69234.9 88664.85 87483.53 68453.49 55942.84 82390.32 60976.08 112179.7 135480.6 51908.22 S-Adenosyl-L-homocysteine 74576.34 69622.66 98583.35 99579.72 148379.3 109045.2 59697.42 91364.98 45284.92 32409.89 50419.57 47469.23 103097.3 43358.46 26197.52 132837.2 35842.72 69283.84 15103.12 23008.48 7250.472 52291.58 51379.44 20765.8 50924.89 142942.8 62392.94 69575.24 70132.09 30949.65 75651.22 10336.34 15552.73 126425.7 145415.9 88319.15 50640.09 15876.45 75456.85 77981.01 92273.77 131538.5 45419.02 47809.51 31844.94 83903.38 52946.47 30344.41 51083.72 23259.33 37989.27 20541.14 61124.39 36803.05 108881.5 0 1071.02 90244.34 130218.8 64056.43 58840.69 112634 63217.61 31178.85 110311.6 72337.8 134474.8 37409.02 128921.1 89353.75 66285.12 60696.48 43400.52 35918.46 27254.32 42932.93 72654.66 35217.75 79128.74 48242.5 69667.27 210619.3 216877.9 147896 72209.29 104318.7 76113.34 171976 127224.4 74448.16 Ornithine 80131.27 84354.79 95931.98 128085.3 83344.22 72731.47 98296.84 109173.6 43800.2 62378.66 56722.57 31696.56 15511.13 48066.85 29721.39 52450.76 27433.81 36711.25 153974.5 263975.1 116276.7 83658.71 35009.11 100593.1 97213.44 31415.8 70133.41 160484.6 146334.3 78762.75 33157.67 146559.9 144570.7 47253.3 45036.2 657381.8 168865.7 719824.8 74732.2 697502.8 690618.8 29775.06 105425.9 197770.2 134283.6 300703.8 43723.68 3142843 219102.6 229573.4 217694.1 478030.1 172195.9 206087 480140.8 677979.4 817507.5 133537.4 137252 272845.8 107358.6 107308.7 123730 480133.4 438223 1882019 60719.21 68737.98 87814.06 114329.9 31443.3 198697.8 349851.7 244907.1 119743.9 393800.9 157345 193236 163372.9 435928.1 48762.13 169359.3 190080.6 104031.5 426719.7 69804.62 294732.2 96649.49 196884.7 108315.1 Putrescine 18060.61 29311.68 27343.37 27205.19 20726.82 25599.37 102165.2 316475.4 129358.9 38269.63 57966.47 55675.08 95516.76 158110.2 137490.5 448186.4 56766.26 80328.59 117075.5 89060.76 41745.51 161210.7 199965.2 101635.6 102800 552599.3 166723.1 119234.2 409654.6 78155.75 384467.9 37893 15837.53 697822.2 628946.7 510991.9 159043.8 42839.25 247771.1 239031.4 420400.5 259147.8 92343.99 157892.2 74828.04 826657.9 131639.2 119681.4 109662.7 43705.04 151864.7 89067.32 281959.8 111424 496501.7 20834.91 29258.63 564016.6 429022 144792.2 167673 562278.2 137410.7 364828.7 1132934 379351.2 3087340 899453.9 2560798 861412 398857.2 880809.2 1342490 1460855 195708.9 217612.6 1002626 229438.2 736132.4 516688.2 1016688 1057188 1697122 1927178 316305.8 798867.4 233738.1 431299.8 536206.4 396037 Spermidine 51919.88 111298.3 68787.15 67889.85 54121.42 57405.86 56730.75 549904.6 48459.57 40897.08 42787.47 38935.14 79741.07 78779.16 50150.23 434917.1 38272.19 58139.27 289533.8 376037.4 135279.9 262087.8 73308.21 33981.43 46397.38 1170945 87464.25 98991.41 366242.1 25619.25 243017.2 20362.56 8668.143 638146.2 805775.6 270518.8 11456.83 0 58550.43 101233.4 290751.7 155100.4 29365.17 66753.02 7548.343 1896205 56891.03 45631.29 201571.8 4111.576 0 13566.49 151686.8 49079.32 102721.1 0 0 148684.9 218000.8 24210.51 20493.49 131422.8 11249.69 33256.49 170890.7 345727.9 2429938 172226.4 1905018 212722.2 211042.8 366336.8 377771.9 311760.1 43692.21 71133.42 383656 42526.09 108132.3 91577.15 196800.8 364169.1 2476750 2247103 38217.33 62432.68 3017477 99475.85 136792.5 54170.04 Spermine 49727.21 237768.2 44788.61 82104.21 39769.25 41545.6 102492.2 695177.3 52336.93 32398.1 19713.23 13309.96 142323.1 107083.4 43409.13 100348.2 59591.76 21498.63 362099.5 355626.8 239390.1 467589.5 75693.91 74465.89 64406.96 271502.2 26366.19 33687.32 247546.1 4666.989 86395.38 37364.31 90886.98 333171.6 421788.9 156790.6 7282.947 1492.616 64224.16 77653.77 184498.5 45130.93 78021.3 28463.3 12893.28 1573900 57983.53 57135.94 368324.1 32457.9 15137.98 27490.15 194092.7 115523.5 101839 2989.74 0 157265.6 223030.6 9133.828 40977.93 89835.43 47944.05 55251.42 39694.65 412131.8 406126.4 70111.8 285243.7 103494.3 209624.1 77648.52 57816.63 39643.74 55599.41 52710.11 96652.81 37652.53 4441.715 64777.18 140221.5 28436.69 254542.5 263376.4 11472.99 24959.38 875178.3 18501.71 80188.52 8335.407 N-Glycoloyl-neuraminate 0 0 2065.652 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 3411.576 0 2698.427 0 0 0 5866.411 62550.37 40728.21 111689.2 66310.94 100533.3 540221.4 53089.04 65748.15 265967.5 459963.1 453470.3 117549.6 14829.42 27675.04 113706.6 100018.2 78281.41 59159.13 97630.06 50677.48 48851.11 47950.8 126681.9 507586.1 301972 471551.5 3000.941 463743.2 500992.5 364054.1 417108 274197.1 363135.2 461679.9 487798.2 442161.6 309718.3 488757.8 427457.1 429585.9 446011.4 269222.6 485005.3 242679.9 612590.3 382553.5 292754.2 Homocarnosine 0 0 4042.523 14078.78 1762.083 18779.93 24470.01 41019.08 9900.468 20695.62 187181.2 3630.371 7097.994 7785.438 2500.91 17345.3 7462.309 10613.55 12567.27 26498 3622.768 15601.28 3302.095 11343.49 13326.86 7924.715 4193.378 18636.95 8684.77 4090.713 4495.289 4406.416 12303.13 3231.093 0 1827.496 5120.467 15715.62 0 8065.742 0 1736.282 9312.771 12935.65 13288.24 0 13521.68 38435.75 41769.65 9255.464 2998.196 23001.41 41059.99 37442.19 39853.5 17109.28 3603.612 0 16482.72 5325.323 10842.79 2476.521 10548.54 28058.36 5548.62 0 24905.6 19153.46 42042.25 12343.52 30473.78 11437.06 33354.39 19331.97 20925.7 32726.81 33482.15 37554.8 32772.8 14954.55 13545.27 11054.71 14482.29 0 27424.71 12370.96 29662.86 21772.15 16850.26 15452.4 Creatine 61123820 58232400 48562610 53296980 56526530 51738780 7182067 8812639 5496786 3922253 4063525 4791912 13854680 5031480 4625152 15168980 7629990 8369204 3986661 3395590 1766820 6563894 5547284 3670898 5870690 8064088 6863498 7251820 9132315 4776290 10753930 2667924 2562887 13125120 12921860 15726620 5779228 3592301 8879653 7938730 10172420 9313215 15873470 21807440 10666970 23699460 16259320 14270570 17965490 12508130 15792050 16197770 25910260 19221750 36679290 1476493 952226.3 43618880 35673100 23452100 26360300 36856740 21453380 13377020 32917860 44508440 18209320 18383110 16457310 19913580 11729840 14330860 20196070 19139550 17524660 31045640 41277080 23441850 32536110 28816300 48827790 48635800 36615620 29588090 41471180 61722210 32172230 59621940 81143740 36958580 Creatinine 914282.9 1000297 756882.3 844133.2 741607.7 744115.4 113083.8 138089 73396.63 52522.58 62751.36 66005.55 146752.5 88659.09 70901.31 184347.9 74694.12 107087.6 107830.8 69508.89 82981.56 117789.6 64650.42 67771.73 70614.36 102568.6 83755.93 101558.3 136107.2 105996.9 163301.6 57328.78 74410.28 162959.8 149465.9 178072.7 87206.59 92100.16 107190.2 116677 196235.8 97744.94 4765056 7714946 1639541 4688286 3371272 4232928 2641651 2022874 1231929 3884708 4032778 5082840 11992130 845480.3 387589.6 7646554 5274030 1124598 2877148 4273318 3666054 1849505 5280260 9083511 983651.5 4360668 1640922 624124.6 1040185 189635.5 442710.4 4979856 3943568 2340731 3667401 2521302 545213.1 4196972 6762014 612129.5 358218.4 375240.5 929368 2438406 1508464 472893 868838 294171.3 Guanidinoacetate 64930.86 55784.17 39116.73 61842.59 49213.97 34480.21 33675.18 40857.9 11709.71 28458.39 15793.86 30387.79 69554.27 37063.82 24002.96 121934.1 39580.53 54409.78 18695.69 5250.366 3292.101 34835.18 27424.57 14510.8 13493.88 27496.12 29018.11 24533.86 41558.87 24160.96 47560.17 11648.45 5017.609 52580.42 43487.74 62588.61 28218.84 23921.76 37242.38 31404.12 50300.7 20702.26 127247.9 195659.6 68556.57 214309.2 97000.53 124339.8 118950 87747.87 118785 181341.8 253719.5 188934.4 392817 12913.85 10943.85 348143.5 211762.5 132757.1 117365.9 228703.3 138755.2 93873.44 223154.8 337723 66103.38 63819.07 48420.55 96314.5 43293.12 56250.39 117956.8 148490.8 120875.8 248323.9 248408.8 147793.4 60683.84 51027.36 95699.54 266169.7 115479.9 124753 243289.6 316141.2 188266.5 504136.5 570881.2 244926.4 Pantothenol 3945234 3680465 3637732 3736438 4918584 3687188 3665221 5901852 2354790 2168518 2084206 3307112 6567898 1992749 1508671 6581840 3073218 3618605 1169012 881250.5 494944.6 2234207 2365371 1019203 2085412 6713492 2453483 2973265 5470790 1590373 5419014 756305.2 655222.1 8143100 9650840 6606242 2180877 1069496 3071115 3298687 4539300 4740138 3907528 6487008 2596803 11454510 5954796 3883076 4694634 2892754 3367268 3526430 8706005 4795572 11103500 589782.5 333145.7 10902380 13863690 4219524 6569322 9022434 5039564 3447339 7736692 8946293 15785610 7781854 12333510 5615044 5015182 5168630 5105556 6771632 5541884 5218680 7203048 4348302 11042450 9476495 18567550 18375060 20306620 13608540 8378888 18960240 9793121 11794760 11468640 5054148 Pantetheine 11549.12 7882.97 9195.584 10371.56 8613.104 10664.15 6322.391 7457.588 2875.55 1451.642 0 3121.819 8247.07 2550.099 0 9000.913 3009.539 2836.812 3946.82 3662.285 2052.369 2099.883 2032.088 0 2524.171 9854.45 2917.142 5704.725 8477.005 2169.143 8593.845 0 22698.36 12576.91 9064.648 14687.39 2824.918 6549.305 7115.841 8849.046 20488.78 16925.96 7403.965 4467.872 7092.878 0 0 33644.42 6510.245 6339.038 5236.737 10011.66 14128.05 7271.523 13936.3 7217.27 1560.574 16139.04 19838.61 11668.98 7249.816 12125.12 5177.686 7922.014 16989.47 23337.62 17566.72 11879.16 11015.11 11410.65 5201.919 11322.44 10117.32 6230.452 6275.49 6959.803 9090.609 5379.773 11544.93 16228.05 19292.61 31043.72 29956.72 26557.45 11748.07 22558.99 18515.53 20668.9 35522.88 12995.07 Hypotaurine 386670.5 346397.4 252407.9 331094.8 301203 208437.8 75696.48 55847.29 25140.76 24558.09 18600.11 36948.53 25006.55 27234.78 26507.68 32354.85 21346.96 32158.24 25129.59 4726.821 5572.894 28514.45 19962.6 42582.24 18238.64 15894.72 20792.04 22952.16 35700.89 35134.98 54931.38 28455.38 34722.57 32404.78 46691.96 67655.37 30465.63 29362.47 45196.42 30764.09 28799.58 19778.29 97794.23 174678.6 70679.66 89540.02 122301.7 143487.7 110608.9 187321.9 162687.9 206647.2 184645.5 214031.4 181943.3 57392.15 21688.56 229413.5 141788.9 221180.6 107314.6 197687.4 149082.1 107825.5 175124.1 268453.1 25686.3 54529.9 21150.07 33761.74 11792.16 20300.4 78634.2 110198 110045.5 186036.8 218287.6 74590.17 96960.85 130076.1 170792.2 139236.2 91305.96 79319.74 235422.2 206410.3 118040 175134.4 346382.3 160547.3 L-Methionine S-oxide 485767 494227.6 591760.2 592637 705147.6 789828.6 284422.2 488931.6 248042.4 183705.8 256113.8 202095 644285.9 286190.5 161026.1 561271.7 427725.7 377236.5 76754.93 216483.2 51868.9 149560.4 171668.2 45337.68 456438.9 803323.2 383555.1 201030.4 141052.8 113525.2 114436.6 37532.16 57786.36 260358.4 170603.7 149725.3 113937.5 46781.59 191307.2 301935.2 158221.7 737291.7 146495.6 94639.71 152315.3 139825.6 129586.7 92591.99 136904.2 43788.63 102593.4 35084.06 96456.77 71229.19 220833.9 17755.83 22337.82 79195.38 332378.5 44436.26 205340.5 87052.01 158067.9 100749.1 79873.12 54794.38 402935.4 157816 321763.7 365340.1 651925.7 105144.3 91112.66 44952.93 40862.23 84715.08 78646.59 201810.7 311706.6 74703.27 87355.62 216872.8 412785.3 114260.3 38320.58 57908.18 42726.8 259763.8 64790.81 80307.43 5-Hydroxyindoleacetate 765944 702787 693773.9 683525.7 750243.1 612070.2 29435.41 47712.03 19078.43 1112.32 1208.201 2172.735 58815.27 14314.24 11298.52 10186.36 2129.104 4462.342 1209.615 1343.561 2057.432 9997.847 5098.599 1921.858 5729.079 11509.24 9245.583 25529.2 39324.22 15759.35 2290.079 0 1067.304 7537.382 6863.221 6154.022 3319.306 1393.529 4399.664 17313.22 36527.86 18699.82 8040.071 17984.68 8773.1 87573.31 30217.22 51105.2 60895.63 51335.74 57391.68 127206 272875.3 173682.8 20683.79 981.1854 1372.994 39335.5 25861.12 15652.1 42205.82 63386.02 35174.5 32506.09 119519.9 184033 287608.6 128968.4 204146.3 181247.5 95993.04 181854.4 41427.89 45776.26 41153.57 201613.9 271927.8 187869.3 142715.4 87292.81 199644 551737.8 436761.1 444098.8 51356.92 98002.44 57207 442698.5 417633.5 148464.7 Indole 386031.4 381697.5 376147.2 288278 306076 248344.6 93484.09 91662.71 35063.6 62015.64 45910.78 36350.52 118663.9 49046.79 46282.7 54435.59 34560.8 37817.5 95527.07 52287.93 82594.15 92160.44 89899.49 85439.71 48188.33 60603.47 82259.04 63798.57 75603.79 87952.97 87260.04 75461.7 70740.66 86026.2 89656.1 95498.28 76327.18 91784.49 91296.22 81584.3 93721.23 55010.96 1779990 3959993 2073022 7214054 2607896 4412522 254224.9 3564641 2345186 520142.1 833862.2 594714.6 4421524 1243629 1625959 6514372 4114260 3843346 1356597 4244820 1964592 1454698 3576530 5164214 798085.5 422180 647523.1 94939.09 284446.2 667050.3 496751.5 555150.8 388963.6 418102.5 592093.8 332383.9 588597.3 521081.7 913671.1 671509.9 446146.8 863781.3 415751 921168.6 1068484 436678.6 694099.7 339610.6 Indole-3-acetaldehyde 48406.06 64343.3 52145.07 50029.61 58489.89 44532.95 17210.68 12808.36 10255.93 1717.697 800.2359 1823.809 29639.33 7873.693 5047.893 4521.774 2063.648 2278.521 3839.317 2430.015 2290.466 0 2517.725 5177.854 4117.016 11694.91 6502.259 2019.064 3355.985 6239.492 3075.494 2162.934 2756.06 7365.838 4355.444 8752.356 2653.339 6784.373 4516.636 13356.57 13034.8 4941.315 11025.87 15302.21 5771.763 19470.6 6284.233 33301.75 7642.816 6667.921 5844.5 13068.73 13995.82 9084.928 13906.75 4088.852 3737.547 9535.157 9293.39 14489.43 7707.108 11233.09 9766.31 4065.839 4432.257 27168.59 9692.985 3961.823 8562.747 3818.003 7629.643 11413.08 6220.201 4786.543 2609.454 13894.51 9130.052 9296.223 6759.031 7438.055 5059.915 20439.12 12897.7 18139.06 1542.695 1834.226 118583.9 8339.376 13656.91 7332.787 Indolepyruvate 684634.9 597342.4 584344.9 753552.4 1011146 678518.1 109886.5 162313.6 74005.78 36211.72 35823.57 78389.02 320795.8 48228.99 50525.95 249831.5 85715.07 117008.3 25149.78 18076.15 18302.81 74517.05 53211.53 29848.51 49108.46 241368.4 67601.13 93302.12 181288.1 33711.6 173790.2 15418.14 19418.45 323361.1 270483 200924 56951.14 31857.15 82413.95 124532.6 223459.8 142358.2 121094.1 154847.5 60482.25 449589.1 150005.2 317566.1 104168.3 63125.06 99062.09 116373.3 268536.7 118953 349579.5 18325.03 16346.53 428905.5 397842.8 120784.2 134228.1 237133.7 191833.8 104555.6 247101.6 370884 351001.5 164692.8 337646.1 182867.6 134602.2 280639.3 59600.56 73196.24 52468.25 151390.4 189890.6 158319.2 217920.9 179368.2 380601.4 795065.2 891978.8 686070.6 89274.31 222730 47809.08 364342.8 299625.6 151292.3 6-Hydroxykynurenic acid 3389.379 6731.236 7265.642 7849.088 9884.919 3476.343 0 1640.749 1107.214 1035.02 0 1063.408 6804.93 1837.103 1034.031 13297.82 1831.737 1235.349 2443.014 7762.279 1481.033 2630.928 6509.207 1278.301 7864.561 26019.96 3598.247 8913.89 11324.2 3647.57 3827.12 1177.684 1824.454 10241.09 11742.87 11552.1 41461.61 0 11505.99 14334.2 9771.524 10008.72 19002.5 12225.93 13071 13309.75 12526.68 12240.17 4682.067 10461.07 12475.21 6590.981 10942.36 2333.654 47244.52 2091.084 2672.3 25018.4 37586.74 53749.44 21127.47 25377.33 39516.39 3366.384 66456.95 15863.17 38348.04 16017.37 48351.16 19888.1 17267.08 23201.27 41075.47 24772.12 15187.9 14966.99 23677.98 9411.708 24084.59 17849.54 31463.93 57107.26 24336.35 26813.09 39423.73 73784.72 26241.08 16821.99 16493.29 11875.25 kynurenine 2422862 2223343 2149493 2106355 2437189 2357700 106034.3 151060.1 52505.64 9656.474 6115.294 10919.96 182819.7 42007.81 43729.56 30663.12 13363.72 22682.34 9443.636 6022.092 15992.23 15825.5 11132.5 5832.022 20298.26 42976.67 21890.19 82031.12 109464.7 43084.13 11683.27 10094.17 0 24771.13 16341.74 18459.98 10595.41 10437.99 17183.72 48220.46 106744.8 50478.86 31423.74 48564.34 28058.53 243095.2 84633.6 137508.7 197715.9 133562.5 222802.4 353459.3 860223.3 509803.5 62106.22 2985.993 7739.554 102688.2 76054.88 33874.44 127134.6 159087.8 88947.24 121468.7 392806.8 517609.4 875228.1 344544 617808.5 551275 310172.7 580384.8 114917.4 132478.6 123018.3 579015.3 870257.8 620895.8 401964.7 280439.6 645183.3 1555747 1266711 1391727 159775 309950.5 161063.6 1463350 1192539 486210.2 N-formyl kynurenine 275631.8 237737.4 233269.3 249942.6 283567.8 249424.6 14996.57 18157.73 9673.517 0 1073.861 896.7856 18602.21 7103.946 7434.155 3152.546 764.9971 2962.909 4012.664 1928.958 1198.224 5339.796 1623.821 3110.73 2470.856 3724.564 1945.858 8298.144 11223.92 4570.79 2686.018 911.2212 1485.103 3633.482 5680.844 8455.433 0 6755.565 1663.311 9857.417 15402.64 0 6998.846 4536.469 3038.552 19322.43 4023.521 26312.91 7434.17 7268.544 13479.29 17201.36 26525.59 21275.11 7243.695 3012.263 867.5679 13278.32 9179.782 2464.379 9767.477 7019.949 7384.873 5355.496 14596.2 24675.89 54295.42 33804.69 71796.25 21519.87 11790.61 25702.9 7108.377 14414.3 17336.39 33541.94 40928.68 33082.43 16949.71 24251.03 54437.77 19881.8 11938.55 13385.84 2924.429 5405.572 8451.035 9156.581 7663.207 5677.891 Picolinic acid 943965.3 866652.8 711470.9 633203.4 572160.4 596414 346255.8 502423.8 211546.4 244448.1 145686.1 157615 391702.5 223283.8 187722.6 396988.5 160191.6 205146.1 164293.3 200857.1 286616.3 316902.9 206946.2 256947 115903.5 359095.7 212504.2 314183.7 478083.5 179427.6 795140.6 94062.77 207710.5 496152.9 905606.8 552071.1 293928.3 270993.8 300854.6 432302.2 341265.2 238926.9 844082.4 1601645 457779.1 4051276 997046.8 1070688 808295.3 506512.1 696874.4 817726.7 1673380 1042429 1727457 947750.8 182911 1380702 1308723 1270508 1162450 1511341 975048.7 562547.8 909573 2527932 994888.6 803131.1 971836.3 347011 470051.1 910109.6 775195 768272 554114.4 927306.1 1510816 777196.5 492907 855312.3 1191184 564023.4 548355.9 1026292 450945.6 1197824 6387754 582774.4 1018188 412633.4 2-Aminomuconate 27998.13 42092.07 35882.38 38378.77 34415.96 43611.6 27452.88 43838.82 16207.05 17132.79 14927.28 18393.75 28234.72 12991.07 7616.641 35352.72 18552.95 20581.28 6521.069 4780.705 2152.393 7433.775 10868.15 7199.602 13114.53 32255.38 10557.24 14258.94 14963.43 5134.163 8559.839 1840.515 3252.803 27324.25 32722.8 22099.43 6102.583 4075.871 16474.62 11862.41 13377.04 15688.65 10332.71 15250.06 6728.701 20005.09 13713.89 9171.946 11629.19 7006.745 15058.87 7193.938 19628.54 8569.786 22409.59 5816.613 0 18851.48 30319.16 13941.3 9570.126 17430.78 29266.42 12654.26 19885.8 26701.39 25330.44 24200.93 34290.23 15315.37 13887.01 13340.58 14989.66 18794.26 15736 6167.745 9731.604 9332.856 22515.98 26378.6 26319.26 20599.71 26214.52 14752.75 16837.52 26984.6 44443.26 17745.99 16659.97 9560.661 8-Methoxykynurenate 0 0 0 0 0 0 0 0 1874.368 0 2186.568 1940.688 2195.397 0 0 0 0 2348.096 7552.603 2973.83 7149.584 3765.819 8402.085 10273.87 0 0 2812.822 3138.886 8213.408 2695.026 5116.118 11166.01 3397.761 5555.392 7210.958 3430.097 4805.879 6133.278 3455.596 9919.315 2672.188 2288.025 10712.5 21082.9 12606.16 29956.58 15899.09 18417.04 52261.55 23189.55 9388.231 78332.87 33821.54 49844.56 28782.78 18759.16 5779.338 46616.92 15914.54 54502.93 4455.813 31348.6 21613.51 17621.36 36521.3 41758.61 54907.66 77107.24 84649.74 4026.557 30769.66 86337.39 59140.89 85676.25 70120.22 53785.36 63343.37 49741.3 50158.82 75796.69 81319.37 52762.36 73554.47 81241.66 70826.7 79584.75 43371.12 52633.66 54497.19 48805.52 L-Adrenaline 40883.43 44882.52 42471.95 40284.76 45259.99 37250.84 41961.53 66535.54 25973.54 28093.44 21251.87 32214.95 54074.62 29128.67 21139.35 63284.97 31544.08 31333.95 20128.03 12609.44 8829.593 23440.82 29251.5 14993.83 27536.72 76343.43 30902.2 37556.68 63843.3 19805.96 65817.76 9664.222 11013.99 96425.31 119038.1 71342.25 23753.81 13735.16 42506.33 35975.88 57471.3 49089.64 44556.92 74097.79 30164.27 136642 71344.26 53827.08 51682.8 35366.09 45165.43 42427.21 91208.02 55301.46 133978.4 9866.942 7322.08 137601.7 161400.9 50082.9 76891.06 93195.22 53578.11 40318.82 94071.5 103801.7 202285.3 93602.26 144197 60958.84 52449.42 62376.23 55762.29 77409.46 64793.65 60859.21 96101.22 62881.33 147830.2 110617.5 216320 210765.9 255940.9 172547.8 111040.2 245256.2 114698.6 131444 128122.9 60013.89 Ectoine 61550.86 42243.98 35718.07 48029.09 51676.19 52597.79 43133.96 35739.92 32468.51 32123.68 33251.39 54015.31 56322.89 24107.26 25410.2 35305.01 48087.61 57626.07 28223.61 24018.38 26319.42 35546.83 37804.36 31224.86 43635.98 185026.4 53999.18 68887.52 76326.45 48088.44 87337.38 29292.41 33782.12 213128.8 208997.7 147521.4 43371.68 36439 57011.9 64315.73 103109.3 90518.03 102195.5 148379.3 107922.8 190261 230712 108702.4 136198.7 72571.37 113132.4 65121.33 232191.5 110339.2 358805.2 42174.77 28191.01 216062.3 557294.2 211938.8 246773.6 206971.4 210428.2 45904.91 35881.03 195584.9 105650.8 143350.4 78394.18 61441.71 137681.5 285880.5 41917.29 31961.28 143522.4 152372.9 54143.28 203975.8 179031.5 144590.5 270399.4 852750.8 786947.4 492645.7 117691.8 288386.3 134027.2 878412.9 658336.1 258008.2 Ethanolamine phosphate 308975.4 321484.9 212175.7 304802.7 223452.2 202759.2 554392 475210.4 310646.4 403532.8 318999.8 464829.4 401755.7 447580 452410.8 495955.8 316816.3 504540.7 48575.33 34585.37 29567.37 60357.04 52605.91 62797.82 49103.57 60144.38 67355.98 60147.67 74110.21 72527.78 76716.21 51997.73 53739.78 108425.2 113010.4 110365.9 63582.36 71452.95 86382.96 67624.64 87452.02 66718.46 279534.5 424668.3 209165.1 277633.7 374811.6 367390.8 418142.2 509008.5 474123.2 557832.2 489979.8 487386 403181 67099.49 36840.5 493374.3 432146.1 603354 401060.8 537041.5 380773.3 316832.7 446462.2 699560.5 90903.69 113308.5 99529.48 114625 90859.4 101018.1 301267 497160.8 346139.4 722324 897911.8 315937 150472.8 218315 252672.1 266140.4 196182.3 179977 831121.9 533915.4 483121.9 709806.8 1259638 759002.3 N-Methylethanolamine phosphate 914505.2 928243 670926.2 898006.7 786464.3 553236.5 289344.3 361192.1 283127.8 218096.8 337150.3 211633.5 228518.5 213885.2 146243.5 357561.4 133888.6 252114.8 52565.51 1319394 125951.5 185832.1 253625 159859.1 177236.6 146732.6 121283.2 159586.4 153484.1 214079.2 183809.8 92967.45 87419.31 334843 233252.2 247094.8 333063.9 213586.6 284746 477255.8 330192.3 208527.2 188606 178052.3 80268.46 147516.6 175920.4 159105.5 206285.5 99636.46 144033.1 133602.2 160345.6 172390 157530.8 66139.8 20610.1 204523.9 178785.6 129618.8 322807.4 226234.3 193986.8 50852.39 225477 371676.8 239432 136532.3 174975.8 177927.5 110157.6 127580.7 142568.9 153767.5 99613.97 209698 173549.9 120175.1 296948.9 259348.1 363371.4 151889.2 203485 190007.9 283724.3 133304.8 412458.9 388246 356546.3 219108 Acetylcholine 1605650 1372922 1418197 1215902 1708631 1655190 122365.6 142080.8 109725.3 111088.2 108625.9 121649.3 159296.8 98452.6 92415.53 213324.5 128300.5 163528.5 16467.54 24595.15 9442.665 25069.31 23133.11 17220.64 23555.71 56846.05 26520.75 25016.99 57103.26 17355.66 60056.53 16092.83 13203.77 125187.3 111572.8 83820.18 38642.22 19909.66 43954.98 35672.46 55456.93 53627.2 48294.66 108276.4 37356.35 123195.1 73555.72 67792.97 59467.93 48128.51 71138.09 53279.36 122995.2 68542.91 255085.9 23462.55 20052.79 196335.9 284243.2 82613.15 120545 188473.1 104659.8 64655.76 169022.5 164280.4 116740.9 76714.27 140718.1 78387.25 72792.62 72213.46 57812.02 63966 46336.43 120026.5 130528.2 94902.74 183291.9 114252.6 193875 290708 238539.9 196866.1 200434.3 279315.8 284293.2 286931.4 227433 200754.8 Choline 21433870 22276210 19301760 19804470 21264930 16222940 38465230 51299520 32168590 26379590 23536420 32919170 38951990 23355400 17134600 40876940 21531390 27478380 17649060 12117230 7634530 38711010 35439560 23210900 34873380 66426540 46011520 50880920 61929660 33844240 72295980 14092430 16629610 81551260 84636920 76568540 33616280 23196350 50252480 40930440 62651330 45581320 22835850 35958240 22019350 67913270 35207950 37663880 27525290 26063660 30788690 28190950 47535850 34416910 57553520 6284440 2885100 50720360 48998430 31169520 31413660 53497090 33544390 21047800 43021740 54493790 117470900 97245660 113242200 71555050 58523630 86319910 50644210 60572290 55734400 47957880 69219980 46766740 46482640 48504680 70515610 81194060 72122790 78064400 44743520 84878360 105538600 63847300 80292860 42782290 acyl-C2 (acetyl-carnitine) 4750652 4307962 3915524 4367638 6201398 4684728 177458.9 358817 174323.5 121319.5 119788.2 238068.9 370660.6 86917.39 52398.59 300606.5 201703.2 235885.4 55315.01 784686.2 79059.88 110677.1 102147.8 57983.56 91913.12 386560.2 115063.4 176931.3 229611.3 84505.21 271517.7 41328.53 53534.27 453253.9 486555.6 622126.3 149733.5 114468.9 227331.9 202475.8 348606.8 341902.7 332512 496953.5 300101.8 1060924 429327.5 382962.6 424904.6 153010.1 286881.6 136931.3 638939 352709.3 1208921 63626.31 28937.62 1058537 870691.7 219093.8 431668.3 495161.6 399912.9 275399.8 804013.5 950148.2 1440482 1266515 2129706 1100368 1074669 769582.5 461319.2 852158.7 760580.9 665188.2 1014913 1039547 844314.8 1396219 2241898 242060.6 370141.2 246422.2 301931.7 681458.5 222852 288293.8 200349.2 172293.4 acyl-C3 (propionyl-carnitine) 1842895 2123816 2371578 1842692 2139271 1868874 89486.41 133346.4 64621.14 48641.31 38157.33 74681.52 115193.6 39735.1 24340.23 86703.66 53341.62 43001.2 13265.75 65025.41 8369.476 17203.7 16524.37 7283.797 12058.73 48720.86 16296.49 24362.5 41760.61 11480.93 26337.12 4106.129 11829.8 48854.22 45069 35635.79 16941.7 9860.763 20933.96 26250.44 30679.31 40015.02 63494.98 92800.54 45858.89 177369.2 109244.5 82735.57 83301.62 27267.55 41419.51 41487.8 131671.5 115045.6 270436.3 7547.641 3072.191 191989 147948.8 31812.99 99420.66 85661.9 81806.34 73109.48 112253.3 219684.7 592712.5 335924.7 594384.8 177318.6 159694.7 133368.6 106960 129148.8 128543.4 155357 194938.9 209215.2 419675.5 313637.5 528157.6 342363.8 367768.7 276643.4 136706.4 212421.6 80515.15 464599 368809.6 154557.1 acyl-C4 (butanoyl-l-carnitine) 5385721 5918788 5558906 5975112 6457184 5817618 163454.5 221398 103831.3 75531.28 74120.77 111236.3 173097.2 55689.47 25121.84 100399 62354.14 63343.42 52546.39 111000.6 49627.91 51943.35 44621.78 46992.36 28911.88 98387.21 32745.59 34699.52 57128.57 39864.03 54589.5 43308.8 53783.82 77001.37 96057.45 60210.83 64471.83 46081.47 46562.86 47705.62 62256.06 53408.77 58628.68 92429.85 42441.8 131777.1 80928.62 70648.45 76383.76 36209.47 59136.13 32964.98 111507.3 67996.49 176056.2 52433.11 50660.3 175735.6 149813.5 34769.04 143910.2 104527.4 103494.1 68843.84 145704.1 174532.8 323303.6 177180.5 275472.8 175841.2 142987.2 138187.7 50227.86 37395.11 38929.9 118281.2 168295.8 149120.6 224210.4 201206.6 320001.1 388078.6 442791.5 396374.9 120988.8 187726.3 40255.07 631012 472140.9 274565.2 acyl-C4-DC 228006.1 185030.6 190708.3 222999.4 285801.8 204898 9863.288 10396.23 9733.435 13037.3 11222.25 19643.7 44503.28 17557.74 6356.518 56797.38 26035.85 49314.01 1658.117 16104.41 0 8677.926 2809.527 1609.787 2157.825 12144.3 5183.578 10894.16 14157.48 6560.261 21596.96 4005.814 4775.525 37475.64 44570.69 29128.95 11105.96 5154.048 19239.87 13950.09 28309.49 21980.49 27854.01 34956.11 67748.62 65816.86 28135.22 26838.85 22236.49 10431.53 24630.22 15501.83 48958.31 22495.05 133191.5 3474.529 1240.111 121578 118003.1 66165.47 81500.38 114565 81592.26 41146.4 80955.05 99935.16 50698.34 30721.18 72800.34 35159.11 21605.81 32936.01 32154.81 41490.95 33471.42 41461.01 63291.22 45526.11 45420.47 36330.29 67842.77 123295.7 120141.5 105928.4 62245.07 116696.4 130414 168972.7 121138.6 65856.97 acyl-C5 (isovalerylcarnitine) 837436.2 637408.4 828835.8 691243.9 960571.2 843894 71692.67 83529.99 47293.16 57223.17 57214.44 52487.78 82888.93 43070.95 59065.56 77843.41 51961.36 40620.13 100894.4 67612.43 95842.3 113541.7 99961.84 105259.3 50022.88 83003.45 55218.53 49466.57 123680.2 86204.34 125498.6 96918.66 132472.7 77511.73 101728.9 145121.8 111168.2 88225.12 96901.12 130249.4 187763.1 30945.35 255412.5 80128.29 61799.49 58148.51 51644.41 302342.6 61241.89 76089.1 65566.88 109069.9 71835.93 104014.2 136778.4 81751.66 89058.47 126411.4 93361.16 67302.14 50236.74 71369.21 60750.58 93845.48 132728.7 222917.8 254776.5 169218.5 176451.7 98331.16 71819.79 138769.3 116918.8 96626.88 78103.58 63594.79 112017.9 68785.35 181484.4 82345.18 208688.1 360337.6 484336.2 410508 89988.59 128835.3 74003.39 324370.7 348495.6 154262.1 acyl-C5-OH 103192.6 106366.2 109231 105627.8 113847 116065.1 20469.08 36795.11 13135.55 17841.21 13889.42 30146.03 154045 34464.25 29808.95 167911.1 72864.76 112174.8 8001.37 12426.55 6083.444 19523.22 20264.34 11010.33 23395.83 65337.98 15962.15 22064.52 51463.55 12712.92 52073.02 9035.796 5649.267 106548.1 109842.4 74736.89 21981.02 12348.7 32435.63 37445.5 82544.1 50675.24 134859.5 149217.7 85506.59 217100.3 118628.5 72290.66 108169.9 59914.91 86131.96 63809.73 160076.8 98490.41 276846.7 4850.418 3063.764 223856 422297.1 88911.34 198793.9 231988.2 160097.5 81709.68 209936.4 252340.9 419057.7 188223.2 360091.7 178507.5 165901.6 120588.8 195391.8 193017.2 153029.9 234087 339633.2 255005.8 252022.7 168249.7 305420.8 618695.8 725636.6 594981.9 326958 856131.8 443075.7 1031348 862053.2 381912.8 acyl-C6 (hexanoyl-l-carnitine) 5949680 5882042 5289064 6683928 7759972 6126406 228450.6 225401.5 177380.7 115830.8 113443.1 145656.4 211186.1 68055.74 67994.43 145662.9 99773.94 74863.84 53298.34 32359.63 48172.5 58301.05 42733.24 43312.92 28244.26 89762.56 57551.71 52878.19 69429.32 48776.88 58023.46 48298.92 43644.22 63365.27 87341.6 44641.78 59503.91 37876.08 43989.12 60525.56 59592.05 43378.44 51684.2 54651.84 32617.37 142227.7 46242.35 89033.75 65450.78 47531.58 37077.09 69825.17 135850.2 97567.75 153130.7 41062.25 39574.05 156504.6 100229.5 45107.15 58898.84 86435.9 48444.03 40882.78 91341.09 138978.6 289921.1 161984.3 186257.5 155690.7 98637.46 117000.5 49608.26 62292.17 57542.74 135335 161918.4 124292.4 222836.8 179861.2 238389 218174.2 89002.05 76553.81 57355.54 74651.04 38718.96 76330.66 70653.48 27069.29 acyl-C8 (L-octanoylcarnitine 9798811 8518054 9883069 10022770 11973140 7830620 140548.8 179220.6 86102.36 75118.12 75926.41 90163.05 78608.99 35999.55 33182.45 71679.45 90660.01 41426.61 27852.61 17721.48 37306.96 42125.98 43909.69 34506.58 16509.06 22147.89 21085.02 26103.1 193853.2 30776.8 44242.78 35591.89 38173.53 58805.83 56229.86 40076.14 38054.1 36806.89 33631.46 34648.94 41059.67 201357.9 54706.83 86150.24 28681.46 96127.13 48693.47 52463.3 48721.08 56779.3 35942.19 54428.55 104963.2 104199.1 126390.4 38860.89 38666.05 140370 100037 45745.49 47394.77 140518.6 74525.06 97786.52 136663.4 188341.4 134681.7 114483.8 158967.8 104435.9 34569.16 79668.3 54535.54 80966.57 78594.3 128853.5 167100.3 74486.42 179836.1 198643 244605.3 93760.23 62948.81 52771.94 69237.37 79845.02 59065.37 43321.23 63652.55 33374.98 acyl-C8:1 (octenoyl-l-carnitine) 157935.1 133348.6 132005.6 114278.2 145608.9 112569.3 17150.25 24836.26 8407.11 20171.44 20541.94 11585.59 11472.04 16581.13 22155.5 14532.76 12230.85 9528.281 41337.64 15124.29 46791.7 48746.03 37260.42 41525.98 19885.69 21348.36 27600.55 39279.52 38969.55 28522.54 46308.95 39135.51 38620.02 36817.35 51013.34 39268.77 27468.62 45647.85 44252.18 26077.73 35475.03 22817.42 32684.57 47848.95 21569.49 77161.17 21295.8 55784.81 10928.95 50858.25 26636.21 49277.17 49928.66 47447.3 29366.34 38038.49 45827.3 51676.47 23901.76 52551.45 20550.59 38683.02 27640.32 26189.95 33328.46 62779.93 32834.1 47152.59 42002.53 30521.98 16409.23 41948.44 44076.07 48454.89 39748.7 37267.42 32416.05 10559.51 30586.05 47787.8 37556.42 36519.55 34672.57 45713.18 39195.53 47477.94 54805.21 20157.68 47640.64 18933.92 acyl-C10:1 (O-Decenoyl-L-carnitine) 214526.3 205035.8 157085.1 173352.9 127386.5 149320.9 2868.722 7644.458 4699.563 3043.372 2297.525 3510.59 1231.188 3047.758 2910.843 2443.578 4955.744 2712.82 15165.01 4487.521 15984.42 8956.587 11209.18 13689.75 3460.299 2770.12 11104.73 8772.862 14447 9386.521 15941.64 10574.28 13504.55 13022.23 13147.42 15269.91 10942.83 16768.56 10824.95 8987.417 19689.8 2239.143 7260.952 15737.27 5580.775 54697.56 5489.545 36392.14 5477.592 12603.12 5613.873 13752.78 13630.33 13172.81 5203.163 13231.17 13062.24 23880.41 8943.378 9860.726 6393.518 10726.81 4096.457 5398.508 12830.8 28179.83 10408.7 14055.73 11488.6 8429.776 5831.522 13522.2 11203.08 10941.01 8409.687 8365.931 11165.74 10404.97 11276.55 16049.08 13228.48 16308.15 4144.747 13573.18 10179.48 12092.63 14382.08 3087.771 10657.29 4712.434 Tryptophan 13C11 17180 20855 23312 15639 18942 23565 462572 664638 308400 4038084 3192116 4794326 1698570 361101 300703 13151560 5161714 8128066 NA NA NA NA NA NA NA NA NA 8.85E+05 1.50E+06 5.55E+05 2.64E+06 2.76E+05 2.68E+05 4.09E+06 4.09E+06 2.61E+06 9.66E+05 3.78E+05 1.48E+06 1.22E+06 1.60E+06 1.40E+06 NA NA NA NA NA NA NA NA NA 2.66E+06 5.28E+06 2.99E+06 7.70E+06 3.08E+05 2.60E+05 6.95E+06 5.88E+06 3.53E+06 4.48E+06 3.96E+06 2.88E+06 1.31E+06 2.66E+06 3.44E+06 NA NA NA NA NA NA NA NA NA 15546600 18850170 12474580 4296972 3346338 6532172 1454043 4128354 1486598 29086940 30619380 31592870 23285690 18380360 7867468 Indole-Pyruvate 13C11 1813 1890 2011 0 0 1629 0 2329 1821 918 0 1832 0 1512 0 0 2476 0 NA NA NA NA NA NA NA NA NA 1.38E+03 1.03E+03 7.48E+02 5.11E+02 5.20E+02 2.39E+03 7.40E+02 5.68E+02 1.36E+03 6.26E+02 1.06E+03 9.68E+02 6.92E+02 1.65E+03 1.22E+03 NA NA NA NA NA NA NA NA NA 1.03E+03 5.26E+02 1.16E+03 1.42E+03 9.90E+02 1.06E+03 6.44E+02 8.41E+02 7.84E+02 1.00E+03 8.10E+02 1.56E+03 1.15E+03 1.05E+03 6.95E+02 NA NA NA NA NA NA NA NA NA 81438 34470 53609 30979 31961 26547 2520 17381 40764 24473 43405 16244 38860 46291 77669 L-Formylkynurenine 13C11 0 0 0 0 0 0 0 1145 0 7040 6926 9394 3690 0 0 29515 13579 18446 NA NA NA NA NA NA NA NA NA 1.32E+04 2.37E+04 1.26E+04 3.80E+04 1.24E+03 2.25E+03 2.80E+04 2.92E+04 2.47E+04 9.78E+03 5.47E+03 2.53E+04 2.81E+04 4.30E+04 2.66E+04 NA NA NA NA NA NA NA NA NA 1.82E+05 3.02E+05 2.25E+05 8.25E+04 1.43E+03 2.91E+03 9.85E+04 6.90E+04 1.62E+05 2.44E+05 7.42E+04 2.73E+04 7.65E+04 8.19E+04 7.61E+04 NA NA NA NA NA NA NA NA NA 888779 512986 1047146 48111 96409 117971 557484 298850 545506 721350 764632 578417 546706 677390 1604282 Kynurenine 13C10 2245 2520 4057 5310 2228 2130 162260 188815 75003 232193 122971 320488 373445 80579 76866 936796 281416 499556 NA NA NA NA NA NA NA NA NA 371812.4100 589529.5000 200811.7000 143951.0600 9645.3700 9897.7100 224910.3000 168235.7000 165681.8400 158286.8600 78917.1100 263219.5600 862954.5600 1699754.6200 991089.4400 NA NA NA NA NA NA NA NA NA 1921729.1200 3887003.7500 2573766.2500 888730.8100 13191.0800 10847.3600 1234164.8800 1714132.1200 4361045.5000 5986881.5000 956120.6900 423699.8800 1565569.5000 2142691.2500 1308726.6200 NA NA NA NA NA NA NA NA NA 6131638 2547430 4455918 598960 707263 678895 4935986 2741011 5080155 4482820 5959114 4231738 5720076 3790748 8642301 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID m/z RT L-alanine C00041 90.0548 0.661 L-arginine C00062 175.1189 0.624 L-asparagine C00152 133.0601 0.644 L-aspartate C00049 134.0448 0.660 L-cysteine C00097 120.8540 0.583 L-glutamate C00025 148.0605 0.662 L-glutamine C00064 147.0762 0.660 glycine C00037 76.0392 0.709 L-histidine C00135 156.0768 0.605 L-leucine/L-isoleucine C00123 132.1016 1.013 L-lysine C00047 147.1125 0.594 L-methionine C00073 150.0583 0.864 L-phenylalanine C00079 166.0859 1.394 L-proline C00148 116.0703 0.688 L-serine C00065 106.0498 0.653 L-threonine C00188 120.0654 0.657 L-tryptophan C00078 205.0969 1.728 L-tyrosine C00082 182.0808 0.923 L-valine C00183 118.0859 0.763 L-cystine C00491 241.0291 0.674 AMP C00020 348.0698 0.763 dAMP C00360 332.0773 0.855 Adenosine C00212 268.1034 0.927 Adenine C00147 136.0616 0.934 GMP C00144 364.0642 0.835 Cytosine C00380 112.0504 0.716 dTMP C00364 323.0683 1.049 Uracil C00106 113.0343 0.895 IMP C00130 349.0543 0.848 Hypoxanthine C00262 137.0458 0.869 Allantoate C00499 177.0608 0.614 3',5'-Cyclic AMP C00575 330.0586 0.964 Pyridoxal C00250 168.0653 0.831 Nicotinamide C00153 123.0549 0.865 NAD+ C00003 664.1141 0.780 Glutathione C00051 308.0899 0.856 Glutathione disulfide C00127 613.1570 0.862 Cys-Gly C01419 179.0480 0.856 gamma-L-Glutamyl-D-alanine C03738 219.0974 0.864 gamma-Glutamyl-gamma-aminobutyrate C15767 230.7342 0.873 S-Adenosyl-L-homocysteine C00021 385.1280 0.865 Ornithine C01602 133.0971 0.594 Putrescine C00134 89.1072 0.593 Spermidine C00315 146.1650 0.590 Spermine C00750 203.2227 0.564 N-Glycoloyl-neuraminate C03410 326.1077 1.818 Homocarnosine C00884 241.1279 0.866 Creatine C00300 132.0764 0.678 Creatinine C00791 114.0661 0.679 Guanidinoacetate C00581 118.0609 0.659 Pantothenol C00864 220.1172 1.617 Pantetheine C00831 279.1346 1.705 Hypotaurine C00519 110.0270 0.666 L-Methionine S-oxide C02989 166.0528 0.867 5-Hydroxyindoleacetate C05635 190.1633 1.407 Indole C00463 118.0648 1.803 Indole-3-acetaldehyde C00637 158.5215 1.740 Indolepyruvate C00331 204.0626 0.923 6-Hydroxykynurenic acid C08480 203.9663 0.897 kynurenine C00328 207.0417 1.411 N-formyl kynurenine C02700 234.6420 1.466 Picolinic acid C10164 124.0408 0.574 2-Aminomuconate C02220 158.0448 0.866 8-Methoxykynurenate C05830 220.0616 1.825 L-Adrenaline C00788 184.0965 1.632 Ectoine C06231 143.0813 0.889 Ethanolamine phosphate C00346 142.0263 0.676 N-Methylethanolamine phosphate C01210 156.0420 0.665 Acetylcholine C01996 146.1173 0.743 Choline C00114 104.1067 0.652 acyl-C2 (acetyl-carnitine) C02571 204.1229 0.853 acyl-C3 (propionyl-carnitine) C03017 218.1382 1.076 acyl-C4 (butanoyl-l-carnitine) C02862 232.1538 1.738 acyl-C4-DC HMDB13133 262.1274 0.869 acyl-C5 (isovalerylcarnitine) C20826 246.1694 1.774 acyl-C5-OH ac107 262.1641 1.088 acyl-C6 (hexanoyl-l-carnitine) HMDB00756 260.1851 1.801 acyl-C8 (L-octanoylcarnitine HMDB00791 288.2163 1.879 acyl-C8:1 (octenoyl-l-carnitine) ac111 286.2006 1.906 acyl-C10:1 (O-Decenoyl-L-carnitine) CID57357170 314.2318 1.930 Tryptophan 13C11 C00078 216.1342 1.731166 Indole-Pyruvate 13C11 C00331 215.1055 1.832684 L-Formylkynurenine 13C11 C02700 248.1231 1.461402 Kynurenine 13C10 C00328 219.125 1.396368 METABOLITES_END #END