#METABOLOMICS WORKBENCH juliehaines_20240916_081927 DATATRACK_ID:5195 STUDY_ID:ST003484 ANALYSIS_ID:AN005721 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        	Negative 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                     	95% water/5% acetonitrile; 1 mM ammonium acetate
CH:SOLVENT_B                     	95% acetonitrile/5% water; 1 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% 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                      	NEGATIVE
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
ATP	293912.3	361367.7	410820.2	240568.4	225103.1	233375.4	272871.9	251371.1	171046.6	340207.6	225970	148646.3	154891.6	228109.4	269232.6	215096.1	205892.3	228837.4	54011.47	44295.04	14182.78	52602.75	43329.3	29246.43	37312.75	35072.86	102264.1	51383.74	39341.39	33307.41	19665.66	25750.42	63203.9	24690.36	37214.98	37361.58	20125.98	32129.2	30698.69	80565.05	60074.05	52207.99	277114.8	187216	198037.4	585483.1	416678	115426.6	399950.8	117012.4	193549	91458.77	240580.8	180552.9	356238	33676.49	58232.93	179607	496504.8	93580.16	419246.2	225244.8	319388.7	115112.6	68324.8	279128	55489.06	114609.6	149075.6	56480.29	228410	66828.38	18449.66	36937.13	93599.1	173488.2	123258.1	486987.2	54959.95	99824.32	148839	40385.96	52302.85	32320.23	51030.81	64554.07	121432.1	122025.6	42625.89	40317.11
ADP	376474.4	357658	432088.1	388184.6	354505	501979	333796.5	239707.4	476674.7	395418.5	398813	323227.3	405709.5	390368.6	340016.3	278828.3	252623.9	220065.5	12883.94	13202.28	7296.518	11121.15	13542.06	14615.69	22090.59	40661.44	23245.9	27262.71	25583.12	12808.22	22666.45	20951.95	11389.06	36254.14	32785.32	40418.88	16777.93	13621.66	20815.33	23685.14	28371.19	38317.45	78992.78	42421.14	50213.88	91571.23	62866.55	43072.2	67106.31	31547.41	77468.93	49099.02	57536.7	23354.82	59307.29	10835.5	11859.58	67163.95	141347.4	67701.96	67660.9	85202.3	61752.08	24527.63	30311.26	49477	135724.2	38353.45	95592.44	47015.47	126002.8	120634.6	16751.32	13512.66	19752.87	50582.53	38902.18	56183.08	44213.97	30944.46	70663.09	74960.8	88357.71	73468.78	36728.18	94900.38	56079.96	68198.51	37322.95	39849.38
GTP	18331.53	22015.04	25863.76	14724.96	11076.92	12987.8	19076.52	15366	5636.805	18737.52	10586.81	7509.722	5671.602	15084.81	16749.21	11289.27	9186.356	9756.179	6280.995	9464.421	2983.822	9317.419	5940.619	3742.279	8068.666	6357.229	13010.16	8419.833	5065.676	5095.988	3198.031	3590.113	14422.19	3890.588	7282.892	8885.912	3472.178	4617.821	5333.431	8937.233	8071.672	9879.407	30324.95	19697.57	26235.6	117234.2	54524.39	11234.42	59920.08	13270.34	25934.49	8310.222	34154.3	27864.5	27949.09	4713.157	15323.99	15515.67	41520.45	8253.698	39043.05	15195.75	33115.81	13311.98	6785.986	22836.8	5772.241	16743.59	10818.56	10668.08	28698.84	8643.493	2585.752	5694.929	10942.77	20258.22	9516.468	59046.15	12030.86	10734.8	13739.92	5684.254	5659.945	3522.663	7442.175	7213.822	29889.12	20178.81	6117.87	7084.167
GDP	57350.51	88824.25	102808.2	58959.96	49725.36	115624.8	87312.41	60700.64	72087.52	96766.54	131368.5	67216.98	53877.23	105887.3	79550.46	83267.73	52731.29	45258	2760.031	3022.827	1152.468	2455.872	1804.961	2905.572	3715.579	8664.153	4522.776	6196.911	4655.919	2693.006	4004.121	3858.903	3129.154	7375.871	5536.742	7083.04	3655.515	2487.958	4196.502	4117.071	4451.813	7318.425	12806.46	4970.139	8242.503	16388.12	11680.84	5438.633	8881.995	4831.111	9808.386	6833.111	8081.529	3702.768	6284.544	2549.907	1274.063	8653.192	13968.18	7253.35	8014.326	9755.9	8198.292	4100.053	4484.025	5476.366	17690.35	5009.617	12957.29	6522.955	15905.18	14940.59	1491.429	2909.445	3283.106	7493.763	3996.659	8717.579	8328.138	2926.3	6996.208	11161.81	11189.82	10355.14	6613.62	10637.12	7128.434	8412.776	4965.577	5749.169
Guanosine	465.6328	0	672.578	596.8628	471.6604	1401.863	883.1486	2818.051	331.6443	1895.974	957.6769	2261.885	2484.178	384.6684	732.5428	4603.843	2897.374	2587.743	3710.752	21700.68	1736.73	4327.043	1978.747	2849.444	3589.473	6040.125	4313.024	7268.341	5652.673	13339.13	4114.402	2981.574	76530	25840.05	5932.875	6243.612	4065.964	4209.366	4396.442	9118.055	22362.13	38832.94	3756.488	780.6778	17076.96	19835.66	1953.933	31091.11	4696.858	1531.343	2720.339	11859.81	1782.788	2789.542	3626.033	1377.951	883.9614	3702.974	8170.353	4097.041	4028.763	9506.114	2472.758	9460.012	7822.967	10617.3	8019.984	5014.222	2502.983	15736.87	2684.534	587.0667	4704.08	3528.567	0	1441.496	635.6782	1239.39	7790.232	10722.89	4517.788	19046.93	19666.86	12415.66	14715.53	14790.67	932161.5	32393.33	380168.9	10464.11
CMP	71767.26	45739.91	70346.35	71879.68	76469.79	66674.88	95265.03	141871.9	63763.82	58931.11	75139.91	126165.6	96714.13	55555.45	54335.53	85928.05	22889.39	76145.85	21751.49	27126.68	13452.82	29923.95	28295.62	14873.8	37812.21	69044.26	40047.89	34497.38	60832.96	31261.12	49783.62	4992.828	21400.79	81728.45	72693.05	55327.49	39318.28	3855.414	23539.82	32053.24	42851.36	54778.54	26031.94	23863.2	19193.09	29392.23	18983.43	12944.82	31617.5	17949.49	32026.85	18955.29	38771.86	10761.49	30425.09	1190.887	526.4177	37173.72	42185.64	39004.76	35575.99	38860.95	26016.5	11781.06	34335.92	46187.55	55761.69	24790.64	17589.94	78567.23	36285.49	54372.98	31557.96	14850.11	24263.1	28202.56	28413.13	20426.19	72784.88	21137.47	36178.66	214425.8	152817.4	147422.7	68305.59	111479.2	50284.3	240071.3	224403.8	97572.35
Cytidine	207076.1	185964	162744	189244.9	191248.1	151907.5	644078.8	709290.2	467327.9	414665.2	370076.6	611956.1	998400.2	396595.3	359422.1	1009483	506635.5	728062.8	104064.6	97121.62	41245.55	182602.3	148600.4	158317.3	209540.5	295452.5	195462.2	192786.8	235006.9	132907.7	224799.1	66763.38	97758.91	381517.2	346608.5	305010.2	150379.5	115250.1	188278.5	220209	228207.9	292662.4	582642.4	723590.3	451298.8	910455.9	1048950	581463.6	995950.2	700871.5	789783.3	1104058	928522.7	722217.6	1498243	107895.5	143292.7	1189173	1761999	1780314	1398540	1033452	939109.2	741894.4	1020019	1230675	531192.1	381297.9	535849.2	620718.6	563595.3	402669.4	277193.2	619609.8	448800	871470.4	910321.4	944779.6	559931.1	512297.3	818623	1194484	978564.5	695181.3	673840.8	824483.5	558093.9	1946376	1367264	922448.7
UTP	60743.89	79186.85	83283.59	54213.03	42564.23	53838.16	55711.84	50236.72	22850.68	67926.07	46658.36	29429.02	29367.95	49922.82	53462.39	44928.86	37317.08	42095.31	9467.14	8186.854	2510.492	9809.595	7324.612	5205.13	6544.904	8017.539	16736.24	10689.99	9654.096	6008.31	4498.961	3983.601	11069.16	5306.077	8768.976	6572.703	3414.966	4535.822	5871.581	13479.68	12502.52	8331.194	52841.38	33922.31	34412.87	101517.4	74752.97	19552	75012.9	20265.08	32628.17	15021.05	44676.44	33804.41	75175.84	6020.682	10405.6	34883.66	87560.44	17756	71354	37401.8	49458.99	17244.89	12332.06	40165.35	11178.15	27361.68	33964.92	10428.11	36438.25	10596.37	3452.561	9071.486	19775.76	25376.22	24163.24	76267	11196.92	25326.96	39169.13	7805.645	7831.168	5547.514	8727.09	11962.7	20542.84	14622.98	7890.965	5270.428
UDP	110117.2	108416.7	144055.9	94347.12	78425.65	160603.6	80029.89	62986.79	111730.8	122809.8	121729.3	72432.57	114313.5	125314.1	80796.35	69603.41	65772.36	51282.94	4101.371	3183.24	1851.149	4440.493	4147.024	2898.857	3262.521	8294.714	5941.299	4676.568	7082.001	3437.249	4421.972	3363.854	3338.988	10915.03	8648.746	7622.021	3180.564	2728.014	4609.588	5868.419	6519.684	8034.392	17861.25	9617.922	12387.1	24562.23	19932.79	7847.746	12986.28	6993.405	12039.42	9125.84	12843.45	5914.132	15306.97	2873.378	3157.09	13907.78	27310.3	10876.75	14324.58	17006.24	14288.14	4812.92	5870.974	10908.09	37978.29	10522.47	27579.27	8411.536	23572.05	18570.3	4163.224	4092.732	5169.042	10558.67	7330.729	14868.39	11586.17	9518.587	17384.57	12841.64	13598.2	8959.565	8058.99	14867.54	10432.54	7622.822	5196.917	5649.638
UMP	1379231	800462	1802816	1667826	1997554	1711543	904671.6	1593765	786628.5	579252.6	744628.2	1116327	1630658	576203.2	517044.4	1581735	211463.3	1165520	172299	279597.1	86652.54	338306.8	397711.4	223141.9	399536.2	1165506	450072.4	463443.8	749647.2	284826.3	705147.5	140012.1	128326.5	1139847	1321638	853329.8	331764.9	137487.8	492567.5	470170.1	824771.3	928672.2	152479.4	65554.84	115266.5	256981.1	87098.04	100105.5	182424	99705.65	277815.4	102179.4	119171.8	43859.72	71346.34	5388.451	8306.147	179530.2	347706.8	328885.1	357877.7	302832.7	159164.6	67779.99	170087.1	164061.1	1125279	143667.7	153372.2	714810.8	470277.3	598715.3	474622.6	40170.77	44139.34	153427.6	136562	70243.09	967572.8	229433	269551.7	2253502	2228206	1742071	814545	1185846	529191.6	2479583	1704629	978916.2
Inosine	78236.02	71217.37	100890.7	92294.34	99171.35	96419.1	110903.5	149070.1	80219.05	58517.45	61081.24	104971.4	304651.8	78540.75	51651.76	303524.7	144461.8	204185.9	23830.15	7743.836	3662.251	65182.91	39090.76	23921.92	16029.83	59692.91	13873.1	54033.44	216535.9	20324.96	223872.6	7461.513	9757.877	232513.4	327620.4	265149.1	22342.76	24833.69	81572.59	33966.38	183867.2	33801.18	30853.87	166910.4	27531.24	570553.1	81027.72	103731.6	72501.8	105620.7	45037.93	125733.7	331244.3	174434	146183.3	12035.33	7497.357	407614	141716.4	175941	114615.1	245631.2	58936.94	25918.14	374327.5	463039.1	304516.7	221698.7	388246.2	141851.5	56675.56	432439.6	62348.16	121532.3	72628.7	64234.31	108678.4	66335.76	56190.06	136987.5	405975.4	683789.8	991337.3	895451.2	121487.6	356108.8	321790.4	142677.7	390924.5	41014.25
Xanthine	3507.186	4443.82	6629.546	11397.17	7995.761	9839.137	7076.534	8883.497	4179.326	6209.58	4732.355	3496.297	5730.378	4359.193	2577.592	6137.203	2430.631	3820.665	9160.376	151720.9	15268.07	19456.02	9360.07	13216.83	33188.71	10765.91	12213.28	24809.03	26460.85	7587.869	12413.83	18830.25	19999.42	13101.82	18482.36	86456.35	33355.85	44441.34	21238.35	115020.1	156203	9644.132	44001.23	18683.25	14970.19	36651.04	10515.64	740027.7	37607.78	17279.97	19740.08	35850.02	15497.67	10452.35	39282.74	26402.78	28582.32	15223.84	19019.53	14734.72	11653.06	19388.67	11609.58	17524.63	39024.75	291854.8	18804.7	19979.09	48989.81	13145.38	12808.19	168236.6	20279.56	28636.58	11385.89	44087.95	15288.68	20893.56	24562	33561.5	12617.53	32163.53	73161.29	21189.33	29906.61	9382.142	83800.58	11243.57	8895.315	4657.679
Urate	24496.76	24463.63	32477.65	29253.7	31568.56	26609.78	17801.46	19721.25	11136.75	13284.73	12256.22	9438.608	28919.38	10837.04	6411.957	21458	10199.66	3877.521	13738.44	69452.53	13464.9	19223.02	11215.11	22370.47	38099.92	25758.37	14700.75	35535.12	43824.84	14873.69	30619.15	31607.32	111736.5	714528.6	44087.03	63500.53	33541.41	29026.88	22761.33	85346.02	120809.9	48194.24	5760408	31775.16	34309.43	100784	53467.38	268348.3	41558.38	22863.86	24423.03	136979.9	26058.87	22244.46	67963.39	38903.53	24904.09	42156.7	73978.48	26234.48	30378.86	29199.47	28669.08	39171.25	46250.98	207855.4	35065.05	1509752	52086.42	26031.31	26305.66	51827.64	39788.33	23152.84	22622.45	39701.1	56301.28	43620.89	53192.97	44253.34	37654.39	40268.62	81436.81	43889.27	56433	25009.52	43237.77	42724.52	23233.23	15214.09
5-6-Dihydrothymine	478270.7	539195.3	407001.7	572019.8	545961.5	404398.1	113454.8	122273.2	97445.25	96675.04	92046.66	152128	219153.4	87978.85	92346.25	260103.6	140467.9	215307.6	86037.88	24967.04	38657.79	72760.19	48960.67	106045.1	48806.53	62128.49	47070.37	39614.21	56356.25	71080.01	166462.4	47874.12	78679.65	108070.3	103170.8	142845.7	57248.34	113063.8	101498.7	77223.84	79274.59	95784.03	127750.3	358787.6	103618.4	300660	220227.8	318019.8	249845.8	344634.2	200129.8	628963.8	546487.8	502687	422343.9	76912.53	83596.53	771325.7	361689.2	735917.5	302005.5	355700.9	230904.3	174640.7	590356.2	768286.7	149334.9	234407.5	128017.9	172499.7	127660.2	135044.7	354971.4	703916	449458	342662.6	458220.6	286079.4	226671.8	628419.9	758818.8	391605	319077.7	238646.8	813424.3	1029966	483486.3	690831.2	1311601	444109.6
4-Pyridoxate	43288.33	37801.29	32121.15	41864.82	41830.68	40173.21	16989.32	17131.82	12708.71	14329.72	9608.023	17524.62	16779.74	7987.498	8750.468	15739.93	12361.49	17203.92	0	321.7013	335.3961	299.157	1834.152	0	1669.099	0	0	0	2894.309	1761.666	8473.915	1224.701	1288.729	4661.099	9051.536	10838.64	1891.182	5432.238	5266.793	5150.291	10005.72	2275.404	12113.7	22299.79	18362.27	26300.3	20218.89	35337.72	19119.23	13335.31	16999.07	16163.91	22094.86	20469.25	32785.07	6305.975	3305.059	42549.94	33989.02	26583.82	29388.69	32492.8	25592.3	18570.47	25054.96	41648.04	7913.802	2259.082	2539.168	9704.921	4660.775	3019.058	9902.229	10329.54	10413.93	26028.09	25779.06	17532.82	8437.437	17647	22686.81	39647.76	21322.88	19701.27	34642.25	41549.83	22293.8	51866.66	57439.5	35881.3
Phosphate	20795940	18487620	27735610	19531170	25076310	27174450	17011640	26541000	17643450	13866130	14585320	15877720	32150060	14701370	11241920	29576390	21323070	22248880	14022200	12168620	13858400	21398180	23171630	12832940	20771310	43687040	22790410	29820700	38855960	15389730	30417540	8540275	8506212	40899200	40545360	30054800	16985550	10510410	22621540	24518310	33909200	27461530	10149040	11622460	8453440	24128930	9849508	10817460	8487000	6385196	7586466	8071466	15146990	10690370	16019280	3334662	4521686	15695380	22677810	9416142	10207930	15124980	12319730	4858955	16290420	13875790	39734920	25166570	37050800	19255270	26991210	33089420	12788970	9086791	8649424	8115580	8106442	10164280	23756760	16060430	23170490	34526440	40849810	43306360	8920632	17636140	7632908	15607000	17733460	9974103
Diphosphate	783073.1	682294.7	1168879	781844.8	1050723	1053057	684547.5	1121462	686628.1	544055.5	584206.8	633469.3	1310530	638721.2	489136.2	1092317	828375.2	982214.3	652490.2	460052.8	642970.2	1418138	1483226	597089.2	864101.4	2006614	1305086	1859664	2698282	745477.5	1861358	287461.5	288737.6	2369304	2809033	2037007	1100850	408861.6	1346021	1471698	2281730	1327593	458262	487916.8	332402.5	1383740	345140.2	414211.5	244822.6	158435.2	243728.4	282800.9	636169.3	388387.4	763795.9	51956.58	72949.99	733237.2	1106021	329932.2	292063.6	736580	529336.2	104698.9	683382.9	534782.9	2454165	1686394	2137202	1148927	1075308	2098843	528354.8	273797.5	291628.5	278473.2	311200.8	357247.3	1386483	811339.7	1456406	2020177	2255088	2799896	273965.3	1002323	227742.4	731150.8	816860.7	353294.3
D-Glucose	45327.71	47759.41	60460.16	107535.2	55379.84	50315.36	20058.55	31482.75	19487.55	27106.06	18079.2	17924.36	59673.92	21693.2	12939.86	52333.78	22429.54	38783.53	55287.54	92032.62	19601.63	36974.72	20851.07	105432.8	29812.86	41437.99	15955.59	38585.79	53220.5	17179.42	25951.3	31861.49	28399.96	49237.52	55944	37637.8	15223.18	18754.03	21556.77	43494.56	55554.5	39866.78	55005.31	73525.23	412983.7	484396.5	71172.22	77444.56	92952.81	55227.52	48257.21	45122.39	93812.27	75812.12	74815.6	80924.16	22218.87	45153.89	56579.82	28675.98	44506.87	43166.55	40270.04	42090.34	73960.38	66734.69	128468.1	131770.7	221867.7	86475.56	96702.38	68056.81	46152.74	44476.57	63375.25	49122.13	55002.2	50257.11	43418.66	33349.88	39637.81	35298.04	67740.91	52948.98	41466.53	39248.35	2215959	52014.08	46576.52	26063.3
D-Fructose 1-6-bisphosphate	0	62952.33	40363.34	68480.06	67488.55	65129.98	8740.911	0	0	11182.67	0	0	35174.46	0	11231.49	24304.64	0	18771.35	11233.19	0	648.3476	0	15580.59	5608.061	0	0	9042.751	25278.55	17104.2	17135.79	0	10074.93	0	22360.7	41820.29	0	15977.58	4615.489	30425.83	0	20954.49	0	0	35762.29	24818.48	0	0	53483.81	0	49619.93	17895.19	0	0	61293.2	0	0	1873.581	0	0	35007.42	0	0	0	0	0	0	0	0	0	50879.92	0	0	44406.2	43880.8	0	103101.2	76266.2	0	54668.43	74588.7	0	130257.1	52105.89	52034	113209.9	41927.62	36553.83	146575.8	123985	88526.41
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	18008400	8941421	11532210	12155910	8814877	9835032	8611452	10995720	5624534	8993309	7513552	7305480	11502060	8578372	9144220	7633312	8987780	8617088	19841870	23821380	15955740	16483300	17710550	18159280	16300520	16896100	45493710	26126220	15661200	16102450	19804030	17268330	12620350	27915070	21277830	38490780	16742360	19178660	20662390	20054480	11360660	16315590	15410460	25372370	20704690	13992110	21377340	29083520	18870670	19668830	23738170	13849660	14229200	14022350	26107820	16934230	27015650	19712650	23394630	17851260	29256200	23135230	31292930	27156380	18794410	31605170	30054700	10167240	17504980	26018750	12515480	15526310	43758320	16943920	16431080	19705110	14420700	28208420	13466760	12054610	20411580	14402650	19599910	21381750	30714720	22071630	17131110	23958620	30044370	15421100
Phosphoenolpyruvate	1839.613	3404.249	3694.372	2075.561	2177.951	3295.534	744.5811	1523.64	791.1375	1416.41	1782.358	556.1682	899.9365	377.941	599.3572	2328.547	782.8237	1032.339	5521.844	34947.04	6388.479	28200.64	41538.73	7184.81	46944.34	312886	75710.66	105515	173142.4	14604.41	128949	9412.07	6829.692	292955.6	274234.2	28068.74	20572.97	6339.752	50902.57	84606.41	165122.3	129643.8	13038.05	9182.198	13169.64	78778.01	17384.6	5502.186	30520.75	6042.505	9485.233	4037.604	7318.83	6126.239	17313.92	3923.059	5471.465	9197.251	31551.22	4185.612	34741.86	13242.88	11217.48	10347	9903.351	7215.888	23528.57	11684.43	40508.18	19038.45	20515.78	12792.26	5646.056	4572.906	6001.973	8297.871	7090.152	18573.23	9678.039	5291.945	7336.814	27415.97	20995.41	25325.9	4658.008	5523.596	7887.922	16870.61	5616.523	11509.61
Pyruvate	142647.2	170282.8	157779.7	143419	168272.1	134790.4	99412.73	114348.8	95094.37	102850.8	98924.13	114692.8	158492.1	97318.44	84202.81	188044.9	105624.1	141374.6	62166.71	90420.47	52119.33	69528.85	66177.24	64534.14	97978.6	79275.88	67562.36	77994.12	78515.81	72649.36	73549.74	74297.23	85760.09	119114.4	123294.3	141613	70609.02	84258.71	93205.02	137184.3	175323.6	95325.38	118862.5	126680.7	123659.5	220482.1	134261.5	181317.9	164855.5	106958.8	167118.5	123979.5	189254.7	117683.9	205718.6	98446.16	87125.38	178230.2	278238.6	166776.1	170899	172812.3	147404.3	119098	154310.3	341236.4	164796	105559	149539.1	109898.4	155583.9	166734.3	151762.2	97444.98	114196.5	122268	129454.9	160753.8	103900.2	118785	129711.6	179577.7	197191.6	136889	137195.8	118058.6	739100.4	132429.9	107480.6	98014.91
Lactate	3881471	3583659	4570680	4755004	3746624	4145890	2915168	4922702	1956319	2731902	2331389	2426724	5259118	2351615	1661115	6286470	1981308	3038957	9112391	6768708	4212008	6336492	4313526	5190360	6744410	9594476	6278116	7758430	9980156	5158752	12543090	4733563	5095448	23376310	21992560	21303050	8805295	11441760	10737860	16853160	26463380	10775990	11389520	12604630	8339760	24067990	9253509	22301000	12089950	7134670	8330126	12176240	13561100	9539827	22940570	8562136	5699738	19847490	20514210	12150940	12575470	20712370	14274610	10104080	19072020	36337140	16788660	8593015	13602860	12529860	10695580	15541740	11123360	8506550	7711048	11437320	12516410	10506970	12942590	10627180	12638200	25764230	33554800	22387950	10584130	12285620	12026620	25557730	22023130	12351280
Maltose	7300.307	6512.463	8508.512	16417.72	15453.08	10263.26	6829.819	4075.107	7418.865	5998.417	24881.25	1035.223	1789.263	4259.966	4851.708	1879.806	1461.968	0	6098.824	20640.67	5839.282	8117.7	759.624	11065.1	9684.66	0	1677.449	9003.792	12980.48	8593.603	1999.606	14396.05	18774.02	16903	2742.407	11152.66	1462.189	11575.35	1646.383	2389.526	48728.61	0	79182.68	37015.6	57195.75	287641.8	35416.22	28889.22	38894.94	22654.77	32899.27	20660.13	24392.46	33631.28	18437.62	1353818	10169.35	9361.8	30359.29	25151.59	5068.816	11675.73	18202.07	19967.44	14002.16	17753.75	10842.27	13769.35	17624.61	12728.28	8275.316	4902.432	21618.59	19079.8	18005.91	11904.94	38247.2	12344.36	13044.38	19027.98	2453.598	0	1085.339	2906.825	22142.32	2536.458	1799653	8417.991	14704.75	4432.421
Sorbitol	1244221	1237768	1081189	1059934	1363272	1079943	214611.6	262492.6	153670	104375	136179.8	172754.8	444500.3	168878.1	107033	331337.1	162465.1	235542.6	140707.6	143052.3	111014.3	273150.1	196570.9	128241.3	161305.8	217191	203027.1	129671.5	260866.4	265864.2	174575.6	187832.8	74928.12	545272.8	294125.1	302331.6	82019.16	94628.44	126524.7	149568.9	190094.7	182994.6	1673166	4116323	2522665	6958820	4630944	3537063	16436980	3711415	2762349	8899553	16572060	12260660	3720309	890764.9	654895.2	8628939	3762601	4006367	2203282	2424843	1628797	1804115	3802365	5388490	13654670	6889376	13017650	287810.5	9544749	9005078	9941453	9931614	8654961	8464849	13506570	12631740	8340498	9395009	16086640	10458330	5417926	11741060	8516144	15904930	7657706	11776670	11407000	10345220
D-Ribose	66709.91	55297.87	56194.58	55929.22	68303.23	56779.22	8158.184	10786.95	8710.383	8389.693	5370.394	2118.532	16404.02	7516.703	5066.637	13136.58	10300.39	9906.407	4740.856	3340.877	4522.164	6175.312	3596.223	3213.768	10424.91	11690.86	4445.196	6082.398	9084.954	2474.188	11123.55	3615.905	3446.66	17775.51	15714.15	15751.89	4405.924	4837.884	3662.933	8978.59	10825.57	9878.518	12601.27	20146.47	10129.34	35535.72	19575.01	20599.68	23199.84	10570.63	14677.7	16746.08	22555.11	17081.88	32592.7	4648.246	2813.863	26107.1	33583.89	14510.36	21229.61	23071.55	16303.47	13317.03	19703.24	32431.93	19796.74	13104.37	15940.93	24236.23	19798.17	13199.5	9248.363	11089.74	12337.82	26358.83	35225.1	28036.53	18133.61	16476.81	28317.69	50700.13	48600	32387.32	15533.68	25019.67	76581.84	62358.09	49630.71	28419.24
D-Rhamnose	6922.651	5483.637	8602.091	4877.771	6895.245	8711.495	6343.549	8056.702	7146.458	8160.605	7600.382	5337.037	8299.566	8699.958	6230.942	8641.671	9204.812	7724.964	34834.64	44491.62	23397.01	30888.69	28686.51	27642.93	20068.04	27136.77	35535.76	19938.77	32005.53	35018.9	30141.21	30074.88	24155.73	32629.12	22200.04	32038.74	37866.41	25826.91	38682.48	38826.24	20725.11	29979.14	1407547	2476216	2080780	4807890	2430015	2411801	895932.3	1884641	1984305	723952.5	1287819	1187304	2724783	637468.6	737998.4	3610173	2451219	1773580	1904976	2411358	1626918	956166.7	2068676	2614178	1412645	802115.2	1348217	45426.58	908571.9	982958.3	865527	1012666	671110.4	921369.3	886082.8	896729.2	1017674	905300.3	1243382	871084.2	702289.6	1263389	664898.2	1256095	726690	1086026	1202118	784404.2
Citrate	17269.53	18668.77	22982.31	18732.51	7395.385	9491.229	18412.25	17765.65	961.2484	19711.91	13328.93	2102.928	565.1761	20610.4	19269.69	15033.69	3294.243	5377.897	90303.24	4381.511	63962.22	85164.34	49265.73	94389.12	7484.153	98287.35	8899.014	59116.48	208494.7	14673.04	194999.7	13841.94	76893.02	173475.1	301746.4	411715	17074.3	123425.7	54565.22	29647.68	194160.9	11609.58	6710.005	116103.9	106081.9	292018.9	7418.616	71046.12	81005.73	219976.2	7920.938	565247.2	370294.5	369318.6	24562.29	16638.46	456604.8	399560.9	4305.418	507601.3	2592.475	104090.4	6239.128	7857.146	268318	459756.1	273911.3	125742.2	266339.4	43236.48	6617.08	258926.6	53578.64	294002.4	241828.3	13845.54	29064.21	6336.321	17992.13	230393.1	356152.8	254771.3	269875.6	300162.5	273168.6	476846.8	4510086	6812.697	640100.1	3940.187
Succinate	480066.4	384518.4	429431.6	413503.7	500110.5	461938.8	188128.2	256109	182885.9	110216.6	124040.8	188475.3	264763.2	107683.3	93142.12	194841.1	70778.26	161072.4	132453.4	191344.5	71670.52	144840.7	101424.6	76590.73	139216.1	339183.9	181197.2	174467.5	233853.8	110121.2	371070	59914.64	85456.34	749470.5	604478.3	542727.8	168612.8	128985.4	212828.9	290957.8	385199.1	332172.3	232902	328786.1	182379.5	508410.3	185099.6	311989.2	279228.6	134257.7	179593.1	161918.3	236929.5	179362.8	337356.2	152180.2	71564.35	519334.4	623452.1	266253.2	353619.9	675383.9	277205.6	226987.2	564904.1	531144.6	841586.8	296800	427406.8	470507.2	266385.6	368523.3	273428.1	157401.8	168663.7	265010.7	292378.1	232653.9	553155.8	213793.7	325120.4	1880418	2364772	1948362	446094.4	612942.6	754482.9	2027288	1876580	885466.8
Malate	412159.7	357529.6	942572.5	270201.8	391967.1	603680.8	63107.55	116549.2	126312.4	138007.9	167956.5	78944.8	287498.1	144964.4	40902.09	131186.1	97248.75	69782.59	9683.737	14268.1	3693.798	12291.77	13424.41	8518.066	12754.15	144775.2	16503.2	22514.13	81406.12	7812.516	68337.01	6150.844	6638.253	172599.1	153784	52998.04	12069.39	14032.47	24070.97	25805.1	71292.95	139287.9	38509.25	59915.48	81910.76	209814	60302.24	38729.64	80480.51	24243.62	43498.7	35280.82	85203.74	40842.83	215885	10374.22	8281.956	147120.7	327474.7	54061.32	116339	125544.4	84892.53	43318.7	101022.2	145020.7	399951.2	85385.52	308666.7	95350.59	171172.4	97342.02	18849.3	39170.39	31457.56	58789.67	93731.88	91053.35	85063.79	47108.92	151365.4	449629.6	404577	292059.5	38384.55	134204.5	805606.2	356393.2	203879.6	50296.66
Oxaloacetate	8962.401	9688.848	15676.21	12828.73	11978.43	11256.32	11270.46	7603.051	12847.49	10213.3	9552.449	9499.602	12383.5	9603.365	8719.831	17721.97	13942.71	10761.23	11357.76	10641.67	6295.208	18708.05	13344.9	8252.507	16285.1	22022.46	13317.45	6845.748	20422.58	12109.32	23575.05	3660.54	14180	13943.15	24377.12	13545.49	12087.77	9900.44	11107.75	11902.1	15670.98	10403.55	9885.487	10452.08	15376.85	22593.54	15369.23	12451.65	6855.768	4346.512	10112.23	7218.779	13223.19	4832.396	9442.177	8458.585	7404.898	7259.493	15340.43	15043.06	9795.451	9888.366	9210.5	15983.61	14113.58	10184.2	25564.02	12128.61	16957.35	21394.02	19924.05	25312.63	15362.44	10532.11	11661.05	11766.2	8408.396	13605.46	8998.265	13635.17	14450.69	14544.44	26557.33	19803.84	10930.45	14157.14	7242.912	15958.29	5478.1	9981.927
2-Hydroxyglutarate/Citramalate	7615.908	10253.95	8765.606	7206.072	6963.621	11504.76	5256.257	7719.506	7047.813	7982.485	5530.684	4601.569	8475.497	9843.308	3099.401	7249.445	5872.035	2737.804	5117.909	7255.767	1193.712	3121.289	5142.657	5141.474	7710.627	32816.82	6657.838	4834.948	12717.47	3504.25	10323.5	4543.703	1705.178	18378.55	17166.88	9664.441	3169.227	2355.54	6315.73	5678.598	9723.212	8114.834	8940.317	12627.92	7539.139	27528.34	9678.042	9765.191	7984.938	4013.641	7742.529	6130.956	9378.746	6505.893	27327.27	5087.684	4274	13724.2	28221.23	8629.124	16284.55	16445.62	10403.25	7364.522	16460.79	20355.54	34040.84	11747.01	22486.58	11573.88	11046.16	9958.677	6126.412	6448.59	5484.447	7888.87	11855.68	6967.345	10632.81	8065.816	18041.15	28033.86	38732.53	28408.88	9131.874	18339	168764.8	20726.46	16614.05	6491.458
Sedoheptulose 1-phosphate	23037.67	17229.79	20476.79	24478.66	29612.93	24601.77	11819.21	13066.21	8323.188	6771.801	7426.024	11812.79	8447.934	12435.47	9051.312	15800.6	0	13690.81	1970.077	0	2961.646	5052.102	10920.48	3737.187	2607.671	20498.98	4812.891	8389.03	24662.24	3767.729	24229.16	4518.196	5263.835	44514.38	52932.98	20138.86	7192.351	2571.521	11654.88	10311.93	27318.84	8661.953	5628.43	18402.68	4073.769	43832.94	9166.104	16292.36	2562.09	7578.625	6250.018	6460.332	23696.06	16184.44	18675.4	1463.193	1139.839	25208.77	11704.74	15826.04	7209.595	12017.91	4450.314	10237.71	22174.5	26288.92	34032.42	7735.963	26455.99	25268.8	2489.855	64311.06	21851.46	12092.22	8987.3	9164.82	21454.49	8267.852	23081.63	6615.096	10495.11	89349.96	85611.1	71137.84	42036.97	62336.55	10371.86	18708.96	40044.18	9787.675
alpha-D-Ribose 1-phosphate	167641.4	122807.6	157327.4	127074.3	147660.1	158575.5	62648.12	60417.71	52972.56	30153	25717.55	53100.27	71860.43	57437.19	44318.16	60991.36	18666.58	60794.89	7164.902	4029.68	5028.476	13268.11	10159.58	6607	7259.843	34270.64	4758.16	15779.52	41352.31	6086.402	42010.98	1877.758	3630.957	55468.61	65485.05	37255.93	5265.491	4671.644	16977.75	8230.29	41089.3	12778.26	5975.81	24110.31	9927.364	154212.9	18864.97	10278.55	11790.07	10335.03	17200.9	11769.85	42907.79	16248.19	90307.68	1233.303	2707.424	37182.66	18335.88	23987.76	15009.25	18960.24	7398.043	64797.7	17644.47	35669.58	125546.7	18636.86	51733.84	40117.09	8590.653	79221.95	17784.56	12264.91	13207.3	10764.58	9438.809	14086.46	17527.6	10880.94	25602.3	56936.29	62926.67	62805.5	27506.15	117182.7	14295.02	19855.91	27475.46	10704.85
5-Oxoproline	8704654	7850908	7913468	7727798	9233693	8556620	2366758	3117011	1509488	1430365	1581198	1607188	4217734	1407497	806774.8	4259608	1911206	2584135	1081042	3055867	740838	1204075	577974.9	843824.9	1898186	3360695	1028773	2771764	2537300	940805.9	2105079	864317.6	1525798	3959492	3957551	7532924	1410212	3443370	1595590	6608278	7026982	4474828	2435062	2669877	2553444	4846346	2258099	14122020	3059334	1359392	2704665	2509973	2920377	2015460	7585238	2320684	2393616	4457238	6500676	4102521	4284436	3950730	3515217	4073290	5626002	12910690	4128166	2484309	4280254	2670195	1980769	2889035	2307021	2337750	1760550	3880752	3388915	3232631	4392706	4794154	4658596	6348620	9177480	6645296	3952451	5710794	6304022	7194230	6267596	3047045
S-Glutathionyl-L-cysteine	44399.87	45965.65	39567.51	53810.91	53020.73	59007.05	14849.82	20417.44	18450.99	25877.12	27971.2	35988.67	30781.74	20796.23	14883	66182.74	33925.96	44313.29	24915.03	0	15573.81	39956.44	24533.2	29868.58	8338.318	40626.81	24947.77	42121.74	56607.28	26430.38	243222	17664.6	21279.14	124964.3	130819.8	97792.62	25078.78	30336.61	41752.59	93410.55	142091.2	10606.42	10264.27	28292.27	6041.045	106502.7	2715.547	26026.95	6497.643	6952.174	6552.807	15511.52	137322.1	57381.89	112676.1	5294.195	5788.095	29297.82	40881.17	46777.78	17386.15	37705.72	12260.04	6897.402	29509.38	129298.5	239578.4	17287.95	151480.8	19484.29	624.6887	77880.51	21643.6	22212.26	12327.05	32905.94	9155.541	6616.879	123500	31896.44	145998.3	733571.8	349684.2	377307	49045.91	117234.2	99673.38	56140.91	130458.3	99501.54
gamma-L-Glutamyl-L-cysteine	28451.89	39701.45	31040.97	31664.59	48311.2	36441.31	8580.228	9682.992	6474.032	2501.374	4867.841	7702.074	19945.73	5569.185	4804.622	13534.33	5043.672	9935.026	2478.281	2360.044	1423.417	2812.341	4537.043	3363.748	5627.83	13418.19	4617.826	7261.33	11538.69	3814.669	7225.656	1607.502	718.3494	18873.83	22773.72	14239.35	3130.126	4022.208	7191.909	7200.501	11416.88	16825.98	12232.35	12601.1	8683.104	24044.41	11726.89	21799.98	10031.36	5726.177	10161.43	9278.911	17151.28	13671.41	26602.47	500.7121	1568.303	30191.38	24326.62	16645.95	24402.09	19090.65	14108.43	8870.781	17523.31	24102.31	13099.25	8600.665	5115.689	14800.31	13569	19158.24	6741.594	7901.92	2435.073	15125.78	16843.27	16865.38	16150.85	18978.25	20016.17	38693.21	34619.87	32113.92	16352.87	20264.81	100751.5	25325.4	23971.71	15623.7
Bis-gamma-glutamylcystine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	395.1956	0	0	0	0	486.2486	462.5007	0	861081.5	930004.1	1327130	812279.7	1036877	1013663	25068.32	591381.4	1089689	3788.847	4204.389	3464.22	1235102	407003.2	392643.6	741136.3	870895.8	625115.5	1150230	1197615	959661.2	656789.8	520639.2	890753.2	6140.639	629.7024	8683.331	0	1080.642	1266.941	3352.096	6680.764	1684.113	982.7883	4872.17	0	1113.546	1267.129	1677.907	0	0	1564.715	5487.1	0	2744.276	0	0	0
(5-L-Glutamyl)-L-glutamine	30246.42	35051.93	34703.55	29570.31	36170.68	30764.73	3681.377	8225.206	538.8237	4687.771	5026.891	5538.016	4254.842	2870.423	3023.862	12894.5	2107.444	11422.26	5618.602	0	2064.573	13318.64	7832.281	7856.621	2945.861	13668.44	5703.005	12116.44	18778.15	7678.758	41289.29	4438.977	12743.32	46218.77	59003.19	54195.59	12471.35	9751.479	23041.37	19111.68	38089.25	10437.16	6593.445	13773.6	2104.342	36169.22	5797.378	12483.32	8080.547	9520.644	3959.263	14429.95	25118.19	12667.42	20337.37	1624.982	1594.817	36523.77	13787.52	21562.99	4466.001	21605.59	7145.108	2347.82	24432.21	32170.13	25758.85	17382.05	23046.53	17190.26	11579.79	37747.84	12006.52	10962.87	10510.98	12376.71	11994.31	7598.975	40055.05	29420.83	70171.18	141811.5	162905.5	172662.7	49020.64	67236.53	30633.02	32661.96	132032	33297.11
Cystathionine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	549.1848	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Dimethylglycine	110250.1	106935.1	121076.9	135691	130525.8	121060.6	31820.09	58050.97	21310.76	18998.3	17750.19	31189.33	59931.45	15801.03	18924.11	50586.83	25374.62	26748.71	32798.74	7553.219	17915.9	62290.84	53538.64	33718.04	14378.61	28743.48	16666.46	43366.61	103515.7	34622.68	127538.6	13032.2	23615.13	99036.13	125314.2	111865.2	32755.97	34014.46	61134.78	38612.46	95622.45	29035.37	49122.78	222842.1	25743.78	369568.8	42555.73	151586.5	89997.2	138226.8	50915.2	174824.7	343436.8	220331	225399.9	29167.37	23171.45	429197	93716.37	195324.8	106014.9	341759.6	77690.02	49426.45	386648.5	474431.6	81167.4	103398	74169.77	44136.53	25803.49	121093.1	79058.34	116368	74766.68	110226.3	170840.2	47955.79	54919.58	155107.9	263632.5	295770.9	283524.4	302221	168717.6	324104.5	211430.9	168776.5	473960.6	77987.41
N-Acetylneuraminate	243331.4	212130	307654.2	235130.2	315850.5	255315.9	134683.6	180872.5	113476.9	84497.29	83164.16	143498.9	259873.1	65087.55	50603.89	170241.8	108600.9	153915	18794.95	7727.36	10869.36	38001.57	27103.86	19052.39	17994.95	33066.31	18957.83	17233.12	83834.41	7870.085	102631.1	3838.765	7282.755	69731.61	114460.6	83145.15	8297.608	12026.27	23681.86	19475.61	78164.16	34053.13	30124.19	58648.42	22275.81	148669.7	37567.86	28587.47	29212.88	34655.19	23842.52	40068.96	96418.88	45292.7	68945.94	6222.683	7915.361	123313.3	76837.51	65201.89	60724.62	60059.48	42044.67	18066.1	102950.8	152302.2	70113.78	86674.59	108782.3	34547.48	29442.56	146468	25970.19	65083.38	54002.88	20950.03	22010.26	37700.07	36651.86	61413.55	187958.8	129709.6	184193.6	248133.3	66318.21	209027	66155.91	86951.72	121457.8	28918.62
CMP-N-acetylneuraminate	122297.7	97089.66	97084.43	134922.2	87524.38	155578.3	78694.35	151129.4	70990.74	67586.69	69851.4	71270.26	199182.7	54233.29	37843.18	187391.7	57863.84	76528.48	5510.666	12544.86	6211.036	15300.34	15698.48	12611.23	19481.73	48435.86	23828.52	20223.24	27222.19	13766.61	38699.19	6591.275	4411.477	48650.26	39077.81	38069.46	15389.95	7420.029	18598.81	22223.46	27757.13	35070.76	35990.92	36727.54	23604.87	147913.9	33338.72	32196.21	39649.69	13239.55	23108.02	18792.24	32819.22	25478.74	263839.1	8908.378	6078.431	45983.39	76333.94	41486.38	73667.02	51956.66	31972.18	40777.5	65400.66	33286.99	77658.57	19980.23	54853.49	12198.19	7342.846	9027.485	11032.08	24883.62	16253.54	11395.56	22768.28	12788.3	12861.92	22594.06	42294.64	44355.96	17984.55	31717.49	11112.05	20618.74	8285.271	17545.92	5745.76	9421.685
Taurine	4141491	4701416	3725681	4812380	5006634	3757541	635623.5	673064	462534.3	357473.6	337454.2	514418.8	825226	402884	349701.1	734900.3	385608.9	601325.3	1336844	522113.1	483047.8	1307268	976509.7	1812469	694112.1	980466.4	608987.6	591659.7	903458.7	1320016	2248895	686718	995419.7	1439230	1460910	1766529	788265.3	1612737	1329853	857662.3	1182655	961207.7	1517637	6099438	1040831	3543620	2725517	3782665	2865465	4783744	2155095	7387532	8264156	6883028	4230808	672741.9	537029.4	8668200	3815992	8068510	3193792	5361716	2568461	1822983	7737820	10277040	1005004	2041459	864849.7	1162490	986114.3	1103464	2725998	6213890	3527751	3110338	4583910	1921540	2040386	7070448	7418986	3077896	2676160	2139827	6212954	8930151	3898759	4449870	14376400	2893176
3-methyldioxyindole	127996.9	118437.9	109210.2	116834.3	127411.2	113716.8	3325.257	3375.437	1379.486	0	370.7498	1659.381	5553.323	1533.187	1841.488	2244.384	306.322	1411.996	433.1685	865.2523	781.4499	1559.393	360.9602	682.6592	1169.693	1330.833	1080.036	1364.776	2361.257	435.7281	669.8089	426.0382	435.3429	1166.568	0	1062.281	375.3426	363.2299	700.6711	1289.736	1107.858	775.4429	1843.197	1704.468	2344.23	8272.743	3526.574	3013.046	7029.846	2587.981	3345.599	3842.16	7682.342	4656.48	3735.266	0	673.1716	4642.665	4844.089	3025.192	7336.166	5815.23	2607.425	4036.8	5929.498	9516.886	49820.17	32947.45	49038.31	4988.371	7242.355	3540.252	28542.72	30144.63	29648.69	5490.578	9782.958	8982.446	26513.51	20766.39	33981.5	14780.71	14624.19	7122.356	24551.76	47756.86	22288.39	18369.77	10828.1	10801.8
quinolinic acid	79722.9	73187.7	90742.81	94980.19	106170.2	93456.59	5859.768	2705.424	1388.594	1273.955	0	3214.537	11446.45	1494.333	796.1251	5485.573	1835.262	4522.695	0	6883.971	323.0743	410.3471	0	390.0019	3139.594	9754.954	1509.792	691.3474	3520.185	494.9515	2573.696	1161.237	631.6797	18219.72	10225.3	2950.858	926.7289	0	2115.441	2428.174	3267.072	13489.15	47707.42	5027.58	1406.73	6564.942	21224.29	6206.499	2753.943	2314.519	1785.189	12821.83	4523.1	4669.737	179472.2	6162.074	463.3395	3086.347	11454.64	1977.94	6619.361	5216.318	1992.289	1299.253	7866.427	3389.85	24762.23	23522.41	9004.519	829.55	17631.89	5946.975	0	2764.014	2419.084	2789.438	4166.09	12905.47	8868.852	4754.555	15756.14	75449.95	47929.5	20330.26	4808.67	6990.888	9213.812	34829.39	9717.793	5295.623
Glycerol 3-phosphate	105175.6	108593.2	123837.6	102376.7	113822.8	115757.1	141488.9	167948.5	113893.9	86125.66	72933.05	122103.8	231269.3	98020.16	85382.52	174980.3	112615.5	153656.7	71413.72	82518.59	24360.17	151836.8	191585.7	89251.66	202168.4	620771.7	160626.1	254994.3	782067	146506	573923.9	67000.27	59015	836055	1078184	379903.5	74519.12	51936.07	205199.8	129038.4	528645.8	241359.1	58295.54	56174.89	32614.06	170010.3	79849.3	40284.1	60753.22	37679.97	43039.42	54840.61	75180.73	42172.36	54918.67	4945.799	5008.023	88174.77	85746.21	54440.69	71015.61	71925.65	57731.11	40286.75	90554.84	89388.01	424981.2	124003.6	382649.2	207369.1	100569.2	158479.2	40827.38	43687.56	32761.77	64702.89	77536.87	64963.75	38829.24	61879.51	172711.7	303218.1	432112.6	381847.8	41031.82	118802.3	105762.7	113769.6	124297.4	53306.83
Hexadecanoic acid	44858.86	22152.05	33677.66	29962.48	33413.05	31707.27	30742.81	17393	17426.4	13905.86	15330.23	18583.15	35099.41	16643.21	17105.09	18854.01	16006.58	18820.58	10662.42	9569.671	10859.56	10260.34	11726.08	11668.01	14399.17	10304.07	9685.62	10617.35	11864.83	11702.88	14161.4	11939.22	11837.96	11025.37	13970.52	15516.05	11930.77	14592.52	13090.28	13313.04	11678.01	9149.313	10298.13	11542.3	6454.85	12151.05	8550.371	17813.24	9098.21	17162.9	11412.74	12548.27	12116.88	12004.84	22293.81	9630.391	11944.21	19966.21	17954.76	19122.05	17477.45	23399.26	18053.06	14562.96	22887.85	14234.43	20901.08	10307.6	21810.08	19745.16	8816.997	11238.28	32283.46	37405.55	12523.16	13048.39	10947.65	9491.116	14474.15	14721.67	13444.24	12226.81	11774.29	14946.61	18200.74	12760.9	12002.64	13339.82	8405.211	10804.32
Octadecanoic acid	68435.16	43828.77	47116.86	46496.89	49324	44095.81	47612.07	28844.48	41907.86	31206.02	29865.31	35394.43	43481	31311.96	33631.76	28344.81	28326.32	26125.52	9774.161	10601.64	11286.51	11229.22	12208.71	11904.39	12871.27	10728.34	10061.74	10220.97	9664.797	10958.5	14156.85	13095.18	11290.44	10733.39	11865.73	13078.05	10706.09	9693.649	12284.84	11055.17	10135.35	8332.36	15838.92	11948.1	6841.507	12378.66	12152.21	21019.25	10083.56	15687.72	15329.17	12884.16	14330.17	14612.64	21339.02	9215.585	11911.18	21218.09	22332.82	16173.73	17202.34	24178.01	21063.56	17455.26	26058.56	15507.69	19122.91	12641.79	15267.58	20627.26	9830.087	9916.265	37039.71	39234.78	14226.46	14174.15	16271.17	9222.591	13349.79	12850.22	11072.19	14102.07	12205.4	9815.854	15614.08	13730.09	11434.84	15931.58	12480.45	11807.88
Hexadecenoic acid	15936.39	5260.427	13087.27	11562.89	12347.13	10144.27	9455.458	4296.98	3979.573	5357.658	3914.26	4857.356	10211.45	4437.5	3552.115	4592.364	4481.916	5409.589	2001.937	1208.488	1821.034	2026.486	2212.814	1624.784	1479.152	1521.543	1974.808	2384.99	2184.459	1635.909	2574.121	2452.71	3041.344	1816.14	2641.363	2237.25	1572.154	2217.41	2174.669	1553.673	2142.911	1888.481	2685.045	2455.556	1228.59	1147.139	1797.343	2114.271	1142.62	1628.848	1092.535	2820.321	2631.818	3011.91	2372.487	2033.741	2245.538	2666.003	2780.492	2108.773	2114.615	2800.844	2587.137	1793.327	1663.06	2109.154	2387.78	2950.439	2362.618	2325.472	1849.433	1673.602	2740.438	2926.771	2432.404	1878.805	2004.253	1639.684	2035.714	2144.181	2835.093	2669.004	2726.476	2322.478	2180.51	2933.578	1819.03	1764.224	2284.146	1454.289
Octadecenoic acid	103234.6	27443.36	77990.92	55350.32	62200.98	44133.12	45317.57	6151.115	9742.177	6837.867	7526.429	13102.74	58858.22	7894.764	7087.329	8830.392	7608.744	9312.361	2620.582	2540.557	2081.279	2948.331	2756.303	2778.377	2764.816	2336.484	3445.321	2721.655	2866.857	2712.846	4498.788	2527.647	2840.828	2818.34	2771.179	4160.756	3079.22	2783.868	3715.406	3031.302	3870.861	3389.509	2766.011	3257.636	1969.939	3357.669	2005.901	5783.531	2682.82	2800.885	3857.858	3319.352	2328.373	2948.854	3370.124	2906.332	2588.856	4538.737	6153.952	4502.435	4094.826	4885.889	3653.561	2816.73	6287.706	4275.407	5923.822	2585.636	4466.192	8118.436	2725.817	2925.608	4763.458	5528.711	2407.119	2387.348	2458.41	2045.648	3591.899	2292.912	2812.298	3490.481	6527.998	2954.682	2519.083	2464.372	4743.614	4738.237	3035.645	1863.672
Linoleate	6486.303	2679.243	5488.448	4826.158	4062.233	2906.118	7807.896	1700.472	1628.688	1624.164	1425.191	2135.979	14262.09	1933.415	1674.64	2590.766	1754.757	2003.328	902.4625	1908.14	2013.596	1292.768	843.2866	2190.534	2558.635	1533.016	1452.563	1338.486	1547.746	1772.531	2431.977	1805.71	482.7909	1527.662	987.5432	2619.794	1724.514	1919.349	1800.268	1727.915	1722.769	1608.476	1533.028	1176.064	1271.472	1622.3	1770.085	1511.714	1992.252	1596.78	2836.485	1535.936	1433.588	1365.362	1809.218	1985.054	1629.067	1700.616	1513.881	1027.052	2132.865	1929.032	1791.458	1619.985	1257.243	1416.634	2358.211	1831.118	2080.667	2681.771	1870.93	1317.844	1676.071	1793.714	933.4719	2331.123	1823.896	1642.262	1939.709	1734.065	2039.064	2059.795	1940.231	969.9306	1713.769	1599.894	4546.921	1559.011	1867.132	1904.229
Eicosatetraenoic acid	149367	34292.05	128592.4	89474.84	96703.85	44466.25	132213.9	776.0366	8383.988	251.1818	2767.558	26587.53	286153.5	1946.959	240.7753	7935.48	1672.564	7006.87	1159.485	811.0274	801.5703	1698.977	1038.566	529.0706	1620.771	3094.331	1081.681	1155.156	1425.295	1437.389	3126.348	1094.029	1253.682	3169.246	2550.093	4741.383	1195.482	1064.534	1326.71	1210.67	2956.269	3972.129	867.1282	789.7969	1163.311	1279.02	1230.299	2247.236	1057.732	1268.524	1586.732	1987.507	1881.721	2156.858	10602	725.5842	1262.731	4541.945	6487.509	8180.307	712.5572	5674.916	2946.821	5790.823	4302.727	1707.423	11941.84	576.9829	13171.26	32199.13	1544.884	2315.788	6228.223	12797.7	1144.055	2725.975	1242.567	797.4612	3157.452	2064.715	5266.853	6762.785	17457.92	7549.288	2055.617	3369.903	1528.669	8978.181	1123.938	2550.616
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	RT
ATP	C00002	505.9883	3.893
ADP	C00008	426.0229	3.875
GTP	C00044	521.9840	3.890
GDP	C00035	442.0172	3.869
Guanosine	C00387	282.0842	0.970
CMP	C00055	322.0448	0.739
Cytidine	C00475	242.0798	0.687
UTP	C00075	482.9611	3.885
UDP	C00015	402.9951	3.860
UMP	C00105	323.0289	0.780
Inosine	C00294	267.0723	0.652
Xanthine	C00385	151.0251	0.880
Urate	C00366	167.0203	0.847
5-6-Dihydrothymine	C00906	127.0500	0.648
4-Pyridoxate	C00847	182.0430	0.662
Phosphate	C00009	96.9681	0.774
Diphosphate	C00013	176.9352	0.783
D-Glucose	C00031	179.0554	0.661
D-Fructose 1-6-bisphosphate	C00354	338.9938	0.639
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9883	1.760
Phosphoenolpyruvate	C00074	166.9741	3.846
Pyruvate	C00022	87.0073	0.787
Lactate	C01432	89.0229	0.857
Maltose	C00208	337.6981	0.664
Sorbitol	C00794	181.0706	0.701
D-Ribose	C00121	149.0457	0.803
D-Rhamnose	C01684	163.0606	1.778
Citrate	C00158	191.0188	0.570
Succinate	C00042	117.0179	0.901
Malate	C00149	133.0129	0.775
Oxaloacetate	C00036	131.0006	0.717
2-Hydroxyglutarate/Citramalate	C02630	147.0288	0.850
Sedoheptulose 1-phosphate	C06222	286.0839	0.644
alpha-D-Ribose 1-phosphate	C00620	229.0116	0.663
5-Oxoproline	C01879	128.0341	0.829
S-Glutathionyl-L-cysteine	C05526	425.0809	0.628
gamma-L-Glutamyl-L-cysteine	C00669	249.0568	0.863
Bis-gamma-glutamylcystine	C03646	497.1052	1.777
(5-L-Glutamyl)-L-glutamine	C05283	274.1048	0.648
Cystathionine	C00542	218.8268	0.614
Dimethylglycine	C01026	102.0547	0.645
N-Acetylneuraminate	C00270	308.0992	0.678
CMP-N-acetylneuraminate	C00128	613.1412	0.840
Taurine	C00245	124.0060	0.637
3-methyldioxyindole	C05834	157.3802	0.914
quinolinic acid	C03722	162.7286	0.777
Glycerol 3-phosphate	C00093	171.0055	0.676
Hexadecanoic acid	C00249	255.2329	2.889
Octadecanoic acid	C01530	283.2642	3.377
Hexadecenoic acid	C08362	253.2172	2.604
Octadecenoic acid	C00712	281.2485	2.922
Linoleate	C01595	279.2329	2.692
Eicosatetraenoic acid	C00219	303.2329	2.587
METABOLITES_END
#END