#METABOLOMICS WORKBENCH juliehaines_20241125_183122 DATATRACK_ID:5399 STUDY_ID:ST003606 ANALYSIS_ID:AN005925 PROJECT_ID:PR002231
VERSION             	1
CREATED_ON             	December 5, 2024, 7:44 pm
#PROJECT
PR:PROJECT_TITLE                 	Macrophages recycle phagocytosed bacteria to fuel immunometabolic responses
PR:PROJECT_SUMMARY               	Macrophages specialize in phagocytosis, a cellular process that eliminates
PR:PROJECT_SUMMARY               	extracellular matter, including microbes, through internalization and
PR:PROJECT_SUMMARY               	degradation. Despite the critical role of phagocytosis during bacterial
PR:PROJECT_SUMMARY               	infection, the fate of phagocytosed microbial cargo and its impact on host cell
PR:PROJECT_SUMMARY               	is poorly understood. Here, we reveal that ingested bacteria constitute an
PR:PROJECT_SUMMARY               	alternative nutrient source that skews immunometabolic host responses. Tracing
PR:PROJECT_SUMMARY               	stable isotope-labelled bacteria, we found that phagolysosomal degradation of
PR:PROJECT_SUMMARY               	bacteria provides carbon atoms and amino acids that are recycled into various
PR:PROJECT_SUMMARY               	metabolic pathways, including glutathione and itaconate biosynthesis, and
PR:PROJECT_SUMMARY               	satisfy macrophage bioenergetic needs. Metabolic recycling of
PR:PROJECT_SUMMARY               	microbially-derived nutrients is regulated by the nutrient sensing mTORC1 and
PR:PROJECT_SUMMARY               	intricately tied to microbial viability. Dead bacteria, as opposed to live ones,
PR:PROJECT_SUMMARY               	are enriched in cyclic- adenosine monophosphate (AMP), sustain the cellular AMP
PR:PROJECT_SUMMARY               	pool and subsequently activate AMP protein kinase (AMPK) to inhibit mTORC1.
PR:PROJECT_SUMMARY               	Consequently, killed bacteria strongly fuel metabolic recycling and support
PR:PROJECT_SUMMARY               	macrophage survival, but elicit decreased reactive oxygen species (ROS)
PR:PROJECT_SUMMARY               	production and a reduced IL-1β secretion compared to viable bacteria. These
PR:PROJECT_SUMMARY               	results reveal a novel insight into the fate of engulfed microbes and highlights
PR:PROJECT_SUMMARY               	a microbial viability-associated metabolite that triggers host metabolic and
PR:PROJECT_SUMMARY               	immune responses. Our findings hold promise for shaping immunometabolic
PR:PROJECT_SUMMARY               	intervention in various immune-related pathologies.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Johan Garaude (INSERM,
PR:LABORATORY                    	Fr)
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                   	Global metabolomics and tracing of E coli-derived metabolites following
ST:STUDY_TITLE                   	engulfment of live or heat-killed bacteria by bone marrow derived macrophages
ST:STUDY_TITLE                   	expressing constitutively active mutants of Kras or Hras
ST:STUDY_SUMMARY                 	We sought to identify possible mechanisms governing the recycling of microbially
ST:STUDY_SUMMARY                 	derived nutrients produced by the degradation of killed E coli in macrophages.
ST:STUDY_SUMMARY                 	Recent studies have demonstrated that extracellular protein utilization supports
ST:STUDY_SUMMARY                 	the cellular metabolism of cancer cells expressing activated Ras pathways. Here
ST:STUDY_SUMMARY                 	we tested the involvement of Kras and Hras pathway in metabolic recycling of
ST:STUDY_SUMMARY                 	microbial nutrients upon phagocytosis by macrophages using global and
ST:STUDY_SUMMARY                 	13C-tracing metabolomics in bone marrow derived macrophages exposed to
ST:STUDY_SUMMARY                 	13C-labeled E coli.
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               	Mus musculus
SU:GENDER                        	Not applicable
#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           	-	1-89-5-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-5-
SUBJECT_SAMPLE_FACTORS           	-	1-89-6-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-6-
SUBJECT_SAMPLE_FACTORS           	-	1-89-7-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-7-
SUBJECT_SAMPLE_FACTORS           	-	1-89-8-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-8-
SUBJECT_SAMPLE_FACTORS           	-	1-89-9-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-9-
SUBJECT_SAMPLE_FACTORS           	-	1-89-10-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-10-
SUBJECT_SAMPLE_FACTORS           	-	1-89-11-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-11-
SUBJECT_SAMPLE_FACTORS           	-	1-89-12-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-12-
SUBJECT_SAMPLE_FACTORS           	-	1-89-13-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-13-
SUBJECT_SAMPLE_FACTORS           	-	1-89-14-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-14-
SUBJECT_SAMPLE_FACTORS           	-	1-89-15-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-15-
SUBJECT_SAMPLE_FACTORS           	-	1-89-16-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-16-
SUBJECT_SAMPLE_FACTORS           	-	1-89-17-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-17-
SUBJECT_SAMPLE_FACTORS           	-	1-89-18-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-18-
SUBJECT_SAMPLE_FACTORS           	-	1-89-19-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-19-
SUBJECT_SAMPLE_FACTORS           	-	1-89-20-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-20-
SUBJECT_SAMPLE_FACTORS           	-	1-89-21-	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-21-
SUBJECT_SAMPLE_FACTORS           	-	1-89-22-	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-22-
SUBJECT_SAMPLE_FACTORS           	-	1-89-23-	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-23-
SUBJECT_SAMPLE_FACTORS           	-	1-89-24-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-24-
SUBJECT_SAMPLE_FACTORS           	-	1-89-25-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-25-
SUBJECT_SAMPLE_FACTORS           	-	1-89-26-	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-26-
SUBJECT_SAMPLE_FACTORS           	-	1-89-27-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-27-
SUBJECT_SAMPLE_FACTORS           	-	1-89-28-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-28-
SUBJECT_SAMPLE_FACTORS           	-	1-89-29-	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-29-
SUBJECT_SAMPLE_FACTORS           	-	1-89-30-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-30-
SUBJECT_SAMPLE_FACTORS           	-	1-89-31-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-31-
SUBJECT_SAMPLE_FACTORS           	-	1-89-32-	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-32-
SUBJECT_SAMPLE_FACTORS           	-	1-89-33-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-33-
SUBJECT_SAMPLE_FACTORS           	-	1-89-34-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-34-
SUBJECT_SAMPLE_FACTORS           	-	1-89-35-	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-35-
SUBJECT_SAMPLE_FACTORS           	-	1-89-36-	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-36-
SUBJECT_SAMPLE_FACTORS           	-	1-89-37-	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-37-
SUBJECT_SAMPLE_FACTORS           	-	1-89-38-	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-38-
SUBJECT_SAMPLE_FACTORS           	-	1-89-39-	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-39-
SUBJECT_SAMPLE_FACTORS           	-	1-89-40-	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-40-
SUBJECT_SAMPLE_FACTORS           	-	1-89-41-	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-41-
SUBJECT_SAMPLE_FACTORS           	-	1-89-42-	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-42-
SUBJECT_SAMPLE_FACTORS           	-	1-89-43-	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-43-
SUBJECT_SAMPLE_FACTORS           	-	1-89-44-	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-44-
SUBJECT_SAMPLE_FACTORS           	-	1-89-45-	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-45-
SUBJECT_SAMPLE_FACTORS           	-	1-89-46-	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-46-
SUBJECT_SAMPLE_FACTORS           	-	1-89-47-	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-47-
SUBJECT_SAMPLE_FACTORS           	-	1-89-48-	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-48-
SUBJECT_SAMPLE_FACTORS           	-	1-89-49-	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-49-
SUBJECT_SAMPLE_FACTORS           	-	1-89-50-	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-50-
SUBJECT_SAMPLE_FACTORS           	-	1-89-51-	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-51-
SUBJECT_SAMPLE_FACTORS           	-	1-89-52-	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-52-
SUBJECT_SAMPLE_FACTORS           	-	1-89-53-	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-53-
SUBJECT_SAMPLE_FACTORS           	-	1-89-54-	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-54-
SUBJECT_SAMPLE_FACTORS           	-	1-89-55-	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-55-
SUBJECT_SAMPLE_FACTORS           	-	1-89-56-	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-56-
SUBJECT_SAMPLE_FACTORS           	-	1-89-57-	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-57-
SUBJECT_SAMPLE_FACTORS           	-	1-89-58-	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-58-
SUBJECT_SAMPLE_FACTORS           	-	1-89-59-	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-59-
SUBJECT_SAMPLE_FACTORS           	-	1-89-60-	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-60-
SUBJECT_SAMPLE_FACTORS           	-	1-89-61-	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-61-
SUBJECT_SAMPLE_FACTORS           	-	1-89-62-	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-62-
SUBJECT_SAMPLE_FACTORS           	-	1-89-63-	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-63-
SUBJECT_SAMPLE_FACTORS           	-	1-89-64-	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-64-
SUBJECT_SAMPLE_FACTORS           	-	1-89-65-	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-65-
SUBJECT_SAMPLE_FACTORS           	-	1-89-66-	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-66-
SUBJECT_SAMPLE_FACTORS           	-	1-89-67-	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-67-
SUBJECT_SAMPLE_FACTORS           	-	1-89-68-	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-68-
SUBJECT_SAMPLE_FACTORS           	-	1-89-69-	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-69-
SUBJECT_SAMPLE_FACTORS           	-	1-89-70-	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-70-
SUBJECT_SAMPLE_FACTORS           	-	1-89-71-	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-71-
SUBJECT_SAMPLE_FACTORS           	-	1-89-72-	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-72-
SUBJECT_SAMPLE_FACTORS           	-	1-89-73-	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-73-
SUBJECT_SAMPLE_FACTORS           	-	1-89-74-	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-74-
SUBJECT_SAMPLE_FACTORS           	-	1-89-75-	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-75-
SUBJECT_SAMPLE_FACTORS           	-	1-89-76-	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-76-
SUBJECT_SAMPLE_FACTORS           	-	1-89-77-	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-77-
SUBJECT_SAMPLE_FACTORS           	-	1-89-78-	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-78-
SUBJECT_SAMPLE_FACTORS           	-	1-89-79-	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-79-
SUBJECT_SAMPLE_FACTORS           	-	1-89-80-	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	RAW_FILE_NAME(raw file name)=1-89-80-
#COLLECTION
CO:COLLECTION_SUMMARY            	BMDMs were seeded at 2.5E6 cell/well in a non-tissue treated 6-well plate (2
CO:COLLECTION_SUMMARY            	wells per condition) the day before the experiment. To harvest, BMDMs were
CO:COLLECTION_SUMMARY            	washed with cold PBS and harvested with 5 mM EDTA in PBS, frozen as dry cell
CO:COLLECTION_SUMMARY            	pellet, and stored at -80˚C until processing.
CO:SAMPLE_TYPE                   	Macrophages
#TREATMENT
TR:TREATMENT_SUMMARY             	Tg.hUbC-cre-8 ERT2+/T::Kras+/G12V mice were originally generated in the
TR:TREATMENT_SUMMARY             	laboratory of M. Barbacid and provided by D. Santamaria. HrasG12S mice were
TR:TREATMENT_SUMMARY             	originally generated at the Institut Clinique de la Souris (ICS) and provided by
TR:TREATMENT_SUMMARY             	R. Rossignol. All transgenic mice were on a C57BL/6N background. We used 8- to
TR:TREATMENT_SUMMARY             	10-week-old male or female animals for all experiments and did not observe any
TR:TREATMENT_SUMMARY             	gender bias. Preparation of macrophages: Murine bone marrow-derived macrophages
TR:TREATMENT_SUMMARY             	(BMDMs) were generated as described previously, in RPMI 1640 supplemented with
TR:TREATMENT_SUMMARY             	M-CSF (30% mycoplasma-free L929 cell supernatant, NCBI Biosample accession #
TR:TREATMENT_SUMMARY             	SAMN00155972) and 10% FBS, plus 100 µg/ml penicillin, 100 µg/ml streptomycin,
TR:TREATMENT_SUMMARY             	10 mM HEPES, 1 nM sodium pyruvate and 50 µM 2-mercaptoethanol (all from Gibco).
TR:TREATMENT_SUMMARY             	For Tg.hUbC-cre-ERT2+/T::Rragaf/f and Tg.hUbC-cre-ERT2+/T::Kras+/G12V mice,
TR:TREATMENT_SUMMARY             	tamoxifen was added to the culture on day 2 or 3 to a final concentration of 1
TR:TREATMENT_SUMMARY             	µg/ml in order to induce CRE expression. BMDMs were used on day 5 to 7 after
TR:TREATMENT_SUMMARY             	seeding. Period of differentiation of the cells, concentration of cells when
TR:TREATMENT_SUMMARY             	replating and time-lapse between replating and stimulation with bacteria were
TR:TREATMENT_SUMMARY             	important parameters to maintain metabolic backgrounds homogenous between
TR:TREATMENT_SUMMARY             	experiments. Preparation of viable and killed U-[13C]Bacteria: ThyA- E. coli
TR:TREATMENT_SUMMARY             	were grown overnight with shaking in LB supplemented with thymidine (500 µg/ml)
TR:TREATMENT_SUMMARY             	and trimethoprim (50 µg/ml), diluted 1/40, and grown until log-phase [optical
TR:TREATMENT_SUMMARY             	density at 600 nm (OD600) of 0.8-1.2]. Bacteria were washed with phosphate
TR:TREATMENT_SUMMARY             	buffer saline (PBS) to remove LB salts before addition to cells. For labeling of
TR:TREATMENT_SUMMARY             	bacteria, 10 µl of an overnight cultured of thyA- E. coli was added to 20 ml of
TR:TREATMENT_SUMMARY             	a filtered M9 minimal medium salts (Life Technologies) supplemented with 1 mM
TR:TREATMENT_SUMMARY             	thiamine, 1 mM MgSO4, 0.1 M CaCl2, 500 µg/ml thymidine, 50 µg/ml trimethoprim,
TR:TREATMENT_SUMMARY             	and 0.5% U-[13C6] glucose (Campro Scientific). Bacteria were grown for 72h,
TR:TREATMENT_SUMMARY             	washed with PBS and subjected to heat-killing by re-suspension in PBS and
TR:TREATMENT_SUMMARY             	subsequently incubation at 60˚C for 60-90 min. For antibiotic killing, bacteria
TR:TREATMENT_SUMMARY             	were incubated for 6h to 12h with Streptomycin or Gentamycin (50 µg/ml).
TR:TREATMENT_SUMMARY             	Bacteria were kept at 4˚C until use. Efficient killing was confirmed by
TR:TREATMENT_SUMMARY             	overnight plating on LB-agar plates. Treatment of macrophages: 2E6 BMDMs were
TR:TREATMENT_SUMMARY             	plated 12-16h prior stimulation in non-tissue cultured treated 6-well plate (BD
TR:TREATMENT_SUMMARY             	Falcons). Cells were then stimulated with live or killed labelled-E. coli at MOI
TR:TREATMENT_SUMMARY             	50, centrifuged at 2000 rpm for 5min. BMDMs were incubated for 5 min and washed
TR:TREATMENT_SUMMARY             	with PBS to remove non-ingested bacteria and further incubated for 6h or 18h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from frozen pellets were extracted at 4e6 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            	Supernatants were maintained at 4°C 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	1-89-5-	1-89-6-	1-89-7-	1-89-8-	1-89-9-	1-89-10-	1-89-11-	1-89-12-	1-89-13-	1-89-14-	1-89-15-	1-89-16-	1-89-17-	1-89-18-	1-89-19-	1-89-20-	1-89-21-	1-89-22-	1-89-23-	1-89-24-	1-89-25-	1-89-26-	1-89-27-	1-89-28-	1-89-29-	1-89-30-	1-89-31-	1-89-32-	1-89-33-	1-89-34-	1-89-35-	1-89-36-	1-89-37-	1-89-38-	1-89-39-	1-89-40-	1-89-41-	1-89-42-	1-89-43-	1-89-44-	1-89-45-	1-89-46-	1-89-47-	1-89-48-	1-89-49-	1-89-50-	1-89-51-	1-89-52-	1-89-53-	1-89-54-	1-89-55-	1-89-56-	1-89-57-	1-89-58-	1-89-59-	1-89-60-	1-89-61-	1-89-62-	1-89-63-	1-89-64-	1-89-65-	1-89-66-	1-89-67-	1-89-68-	1-89-69-	1-89-70-	1-89-71-	1-89-72-	1-89-73-	1-89-74-	1-89-75-	1-89-76-	1-89-77-	1-89-78-	1-89-79-	1-89-80-
Factors	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:WT | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:HRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre KRAS +/+ | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:none | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):6 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:live | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages	time (h):18 | E coli treatment:dead | genotype:Cre | Sample source:murine bone marrow derived macrophages
itaconate 13C5	25876.9	26060.53	28019.62	28377.19	79169.77	54534.56	30903.44	89197.09	9666.121	11009.25	7732.033	14422.46	6500.754	10917.6	7468.118	6469.654	3609.223	9525.948	4574.466	29521	27053.08	40222.2	37837.41	43555.59	39567.29	8896	4080.652	11395.1	10190.71	11989.91	12451.45	2840.37	7241.227	5746.888	29301.48	23046.58	27242.69	33763.95	32892.36	36446.93	7762.809	10183.18	10160.76	9589.867	13972.6	7002.001	5827.664	7514.277	4539.969	50519.02	65184.36	34124.44	39303.07	35497.1	50740.3	16676.46	16529.9	27173.99	23793.82	18668.6	11205.4	8855.122	8273.511	5889.448	34297.8	34786.35	33138.57	30370.66	32868.33	36733.04	8530.173	13567.07	20120.83	13072.82	12128.88	14412.97
fumarate 13C4	5007.832	12038.4	9485.813	8207.895	16430.62	6929.975	3355.666	7767.461	11106.21	9840.882	7239.84	5942.253	2911.553	2722.392	5051.137	5201.92	0	0	0	1624.419	1759.121	532.5543	2043.836	5340.998	0	248.5757	0	2417.625	0	0	2793.026	0	0	0	2520.867	1839.844	0	2318.841	0	0	326.8771	0	0	0	0	0	0	0	0	4610.786	2299.512	2568.28	2503.76	3253.795	3460.172	0	2661.903	0	0	284.0047	0	0	0	0	2682.761	5009.999	1826.901	8604.167	5497.271	2699.451	0	1148.401	0	0	0	0
malate 13C4	154913.8	143934.8	224522.4	167908.8	143931.5	119730.1	106830.4	132328.9	152609.4	190544.8	153359.3	151508.6	69101.95	36670.67	53636.44	69408.49	0	0	0	38149.6	53359.64	33780.78	51364.33	50806.14	50866.91	25099.36	23464.97	16938.06	31516.53	26768.35	39078.12	941.7524	0	0	25054.26	30724.29	39790.87	66539.6	65880.45	42903.95	16182.5	10568.76	18478.15	16224.19	10858.68	12145.04	0	0	0	49713.82	59204.46	62840.89	64966.07	81198.55	59928.17	20959.33	21663.46	30684.66	19844.11	14903.36	29806.39	0	0	0	73652.74	77499.24	70357.89	117625.2	99510.32	76912.42	29208.09	26083.17	21436.38	21466.4	19890.95	22075.96
AMP	292169	157264	90230	107201	359097	193445	244883	335919	204425	74366	55796	112066	295662	386319	290883	356083	1294114	1107441	1118122	382710	151338	310974	275633	271527	529358	342570	129179	260851	356788	311317	313554	397302	614932	591450	220484	260641	226798	332116	191424	359258	219455	277694	155570	214875	304959	258546	2291407	1889918	1837695	513677	1031662	585171	543482	402673	910761	851910	1088223	844023	1225260	1302778	1093486	899507	1236331	1290224	880981	942164	848431	1066044	345756	930156	861286	1159641	1150544	1085158	1102847	799927
dAMP	5626	3226	15765	4221	8596	11692	10433	3180	4818	17728	10871	5277	0	3593	3988	9514	0	0	0	8477	24230	9793	11171	9660	8766	3681	3064	1133	2237	4650	0	0	0	0	8294	7058	9442	5368	7864	33773	0	1970	0	4807	0	1555	0	0	0	6929	10600	7927	11668	31399	10456	5779	5549	8414	12125	9471	4970	0	0	0	11161	8085	5793	15775	32613	16672	7175	4282	5219	5278	7188	8521
GMP	32373	25804	42225	30863	41749	29259	23582	39691	17690	29862	12637	18113	30979	37415	54899	55162	102801	69889	73090	76039	116645	125605	47351	111745	67095	42764	42597	39460	25162	40964	34066	69766	61307	72281	56265	69263	78639	47991	40781	25852	24828	22346	24381	25994	30518	26518	265915	208164	249926	67448	76146	61476	68181	91479	60688	84110	100911	137517	162743	164829	118802	175103	202110	207971	89071	115239	70732	73008	69095	65537	73778	92778	78265	72466	60996	90644
CMP	35426	31628	51519	49071	38426	37509	23681	33741	6353	23126	8045	7096	13723	19694	16288	14338	53882	48281	46984	53809	70485	67646	37758	48536	41639	24620	28763	28223	26456	28721	17555	32419	32099	42489	46614	57018	45385	57393	32721	27972	18104	25015	22792	21184	26156	25710	91663	98319	90843	54769	59969	41302	48239	53775	51465	50325	62599	65805	83976	79759	75597	81699	91669	67315	64669	64971	49337	65395	54088	54713	45287	61422	34842	62771	48208	65278
Cytidine	110091	92532	47376	77515	108547	123470	139509	108676	211255	113900	102621	164059	252187	269648	303629	314282	102802	64712	68272	87263	18306	60909	78559	100140	105736	142035	66987	136814	203856	199902	185432	47738	59606	59945	54528	40625	46714	100015	57267	228338	134683	151205	137836	167758	155911	180768	259695	193664	219210	182293	212724	150898	170844	101471	220837	450045	466285	426011	537293	532307	532397	164511	212395	143767	178792	188149	181093	212045	53703	190452	405866	369814	501438	416767	449827	379354
UMP	59338	32878	70578	56784	56117	85389	37715	84852	46086	63947	25804	20305	41493	57157	78455	81231	236007	164010	158677	107656	139676	142740	78369	163181	97078	51002	46378	37296	58834	81418	60666	152683	131681	172966	78845	59357	66933	104849	67491	61774	34052	41921	26120	45016	56344	47192	449514	386655	598589	124980	181066	123470	153356	218733	153799	142827	193612	241319	305216	261593	205360	365315	431184	317714	196255	228340	151820	219433	191320	185040	166778	174932	142943	213098	202089	239689
IMP	29422	31084	44203	40491	32239	35993	32681	46573	14855	21915	19005	15405	49302	46234	45152	43904	148912	82248	112994	42156	55184	68393	61139	71090	66702	22346	13495	11676	37508	41155	44331	37689	93110	116717	35575	29334	45289	98943	71449	61986	9748	14819	12345	28111	25036	21309	187390	172347	171171	39569	27308	49439	43994	41049	25543	49578	69507	74218	80498	116373	112299	177249	210818	210490	51078	48091	37234	42289	41004	47758	140410	126899	109179	76789	76695	81160
Inosine	10679	7277	9113	7819	9787	26065	12529	16520	5449	22517	10998	10446	8247	8892	19710	19382	48733	33974	37993	26309	36026	15399	19868	58903	20106	13194	9663	6633	11485	11618	10291	85227	41431	31322	11480	16862	14603	18362	12144	35990	6725	4854	4526	6981	8083	13909	184193	106301	137282	35863	22677	28897	29574	53852	24246	30894	33287	47951	71177	31044	27191	267919	174833	124794	19083	38118	24742	38104	17095	20233	26706	53291	38382	34695	22550	46051
Hypoxanthine	47812	31090	48485	39258	45450	66639	38864	62622	25506	56920	27083	32335	52860	54539	74263	81705	156874	99133	123501	104277	122816	69723	67442	137977	74538	61743	47375	36345	51263	56128	44282	180164	122068	97757	57331	80514	63569	59249	45110	1666953	41952	36245	26721	34568	29695	52977	414886	281934	329040	143868	87617	154110	116420	187863	85797	120826	122895	152908	211947	126126	147552	494225	381013	321912	85520	129699	103499	154262	100975	95183	124692	193204	157729	134204	110972	150597
5-6-Dihydrothymine	48108	26543	17034	21200	29002	26694	51815	34096	40589	22570	21622	32794	84744	79004	66732	67324	143174	113804	91849	36533	18963	26179	36785	49180	59013	66209	27610	54655	78684	74690	66614	82232	80131	84189	34536	50640	37148	57934	39076	90667	52191	51246	49662	70383	71395	74739	114868	76575	78704	42215	30064	44862	52541	36571	58648	88904	92829	83845	119416	116565	130336	78952	90729	89555	46739	45799	34301	77735	33435	67950	83507	102186	101727	127534	104922	97567
4-Pyridoxate	33831	36458	16734	44932	0	5411	4836	7567	3432	0	3715	0	6586	7274	8237	2146	4001	5185	2876	90792	112266	145476	6764	5833	5060	12670	4346	11163	9021	9922	3584	1932	2220	5626	99510	121297	49579	10915	0	223319	18781	11524	15425	8194	2944	7128	4507	5943	3760	13566	5612	21490	4593	3769	8226	7988	14457	8997	12461	10765	14982	13410	12735	8992	13836	7408	10774	6601	5464	2965	9310	15355	8602	13820	15619	13032
UDP-glucose	31599	19706	22091	25549	31084	21951	41972	19857	12915	12068	8350	10225	18059	21542	16698	22947	50112	38027	39058	46972	45283	43737	17456	28058	25244	22074	13108	19511	20143	25126	18026	18859	33129	30933	36308	49441	36974	25787	28093	31191	23591	22029	16962	20081	18247	16912	64859	39207	61480	46772	69041	41648	54219	76968	49543	36521	36039	33704	42443	49107	40617	45997	67551	58317	82315	103415	82858	85367	93062	91145	48282	53977	51464	50619	40993	43882
ADP-D-ribose	3431	4893	10554	3511	0	8353	8086	5579	2025	12245	6264	3035	2829	3168	13682	7604	56554	41576	35600	59994	52259	50092	24469	32947	32809	35878	36884	25346	7406	16327	6924	61241	38108	47890	46720	34594	35346	28259	17770	19628	29085	30231	24807	17609	19763	25015	73362	66858	63118	56913	45821	46110	33532	63078	40058	47449	67114	74909	93199	57568	62834	50923	71940	69303	45714	49020	33612	50141	37520	43949	55955	63999	52675	54272	35412	37025
Phosphate	48016930	38539330	59213530	51314870	54588520	41823070	58189300	39801300	45680340	63430000	52107360	55903040	50735100	44327400	53043580	54062090	35564500	26841380	42900800	45835970	63660430	46011950	51745790	46043960	51877880	43175200	58501390	35254170	36380040	30028380	34677630	25495730	29715720	37812320	44171680	47270330	56996960	44325100	56695820	37868640	40219660	39601620	40523410	34269790	36497630	37969260	47881330	40596010	50154410	43365680	50064280	49006740	50049040	62594110	38902920	38252720	43671900	40219690	49565130	45208480	38055780	40130160	39487440	52544580	47581060	51365840	48512390	53529430	73365000	54687090	46938880	40276260	54936680	37191800	39495960	44256410
Diphosphate	1490427	1006114	2705346	1578417	2043209	1245100	2837567	1009974	1501133	2850433	2109607	1901379	1798580	1383434	1947383	1967425	1008993	719188	1131548	1355993	3501695	1325858	1581366	1688734	1909358	1240578	2320083	951398	878203	573415	778653	476461	594316	956455	1216345	1608010	2319530	1207809	2092530	1535888	1016120	1046618	1073962	802173	906663	1062137	1914070	1351500	2045822	1387417	1772600	1872695	1741946	3211733	1004850	907300	1369108	1379060	1805311	1788803	1055351	1152535	1201202	1797538	1790073	2310591	1992435	2243097	3947775	1954208	1582508	1191557	2348030	1093862	1098938	1533156
D-Glucose	194406	172890	150471	126906	172691	102231	261409	177750	167512	111519	113434	152008	168823	143360	137078	130285	259939	169382	157570	163180	122551	118728	195669	145955	127299	239490	124052	109832	207025	132522	138665	116665	100658	103747	162504	162336	203320	171790	166500	166958	173952	120416	128399	136785	151017	151233	157789	127670	134636	233051	154980	271366	254573	166360	118550	178547	171110	171285	213387	193369	204791	139807	117751	105785	208673	177760	137840	321501	187659	169050	219733	187595	215683	174107	126106	123550
2/3-Phospho-D-glycerate	35689	20306	70810	37840	17880	19810	21013	6944	20535	27791	15184	13935	22516	27624	29560	31738	14201	7862	6310	96443	167693	106034	15158	24216	6981	35250	50972	26887	11145	11154	11158	1692	0	1292	84485	83727	102224	14788	20236	4430	18040	28498	17214	13162	5677	20117	14842	5624	16932	55029	42131	47182	47640	71220	21854	42362	43478	48978	60714	65662	43445	29251	14289	18072	58195	63502	39433	69622	99183	61948	58387	37982	61975	24897	34538	46543
Pyruvate	201581	125574	137046	137585	294338	314608	326228	234559	138203	145446	121794	115511	223435	222478	271449	389456	290665	294654	289412	140417	137493	140248	229102	315046	325012	196238	173755	160057	222703	228708	174937	195191	247594	206994	101476	115512	125225	273165	284394	1022881	166880	172012	150154	168616	135128	185595	346793	256186	280040	72712	98396	181958	160398	265874	139331	162475	182492	211805	271606	225570	223542	103921	157291	117668	93897	115753	81203	220402	202803	211567	140254	158584	191190	178813	181389	163161
Lactate	1965214	1057595	1604622	1178798	1286823	1879413	1598000	1759028	1341610	1767882	1018195	1554531	1691682	1601710	1879444	2007116	1379932	840304	1474586	832885	719289	788975	740611	762689	660810	1076876	1191032	1078348	1214506	1853669	1420028	465842	532573	478099	554760	1084153	559591	1562833	864671	21278610	1181005	856575	923531	1254146	921945	1091054	889885	690680	1102044	701623	1712612	2224031	910316	935259	1296225	1956521	2200492	2315085	2525648	2555314	3728993	1094839	1602083	1178946	1261985	1718534	1013938	1608354	2352783	1193185	2650319	2291799	2805452	2323007	2448756	2317760
Maltose	21270	7543	6517	7495	3106	15199	3201	7294	8052	3324	0	2581	3334	3044	0	10602	12855	3699	22136	50793	20065	25687	4883	4249	3821	11858	5413	24359	4549	14302	18606	5115	10077	17574	64309	52425	26307	3811	8781	23714	61199	8624	10979	10055	12348	9943	0	1629	6384	6164	13810	126023	1897	2201	17143	8558	17047	10452	3817	5857	26424	2083	13188	7580	8810	12130	5779	2100	2955	1619	5687	8788	10812	3956	1225	10637
Mannitol	9248	4917	20308	11933	21908	19310	25484	79375	23399	34840	38216	48593	19745	19079	15851	46758	13197	3294	4108	6150	6293	4311	18328	12686	11019	6900	8232	6596	13805	22498	26805	3081	3795	3262	4483	4957	7234	9900	17089	376453	12593	13228	11692	17644	20060	17872	10932	14411	15978	7293	22148	10664	15255	14412	9627	24629	23308	28164	27570	34351	26839	6946	3233	8670	11063	16629	6456	16357	16953	13713	31784	13469	70479	21525	25982	35964
D-Arabitol	98668	89019	108586	107710	127320	96999	73953	159807	35943	41703	38512	34003	47103	61415	71268	82171	5299	7417	9796	74976	52937	81255	99421	110652	111859	12329	24268	21301	46135	55250	48859	3697	3369	2764	66261	60704	60283	102685	78725	77506	17731	21159	12235	28898	35428	40622	7469	5185	5164	115686	127475	123797	84359	85024	109189	33047	41616	54846	55182	60540	45106	3050	4123	8093	121165	107404	93893	114143	70038	114204	58361	55980	60370	49287	50402	45086
Citrate	34737	29969	153837	78900	39268	33739	56892	12609	13918	51103	41900	42698	30782	28021	40096	63231	86729	45306	72156	185402	356780	177925	51173	42645	29056	25327	86439	28753	35141	33333	15393	20174	27449	30106	199122	108652	225290	49306	66569	52082	13672	52703	33830	25324	12780	45429	103821	67131	137900	34824	62557	45320	58909	127936	11829	43674	24630	61276	51975	55649	32595	69067	27507	75158	102156	91644	54410	126726	200027	112104	97280	37368	115427	45503	93873	112081
2-Oxoglutarate	60862	40910	79894	46019	119993	136001	187157	119732	110873	167655	132825	162312	154534	192679	221324	284132	492950	456743	408520	123485	186739	136278	249036	327375	406746	133994	117236	130895	256176	269303	139620	385490	514050	481128	82344	95240	81349	222168	221518	257077	124503	219262	119092	231987	223019	277002	22189	15979	30625	22558	41999	56748	56656	115253	87114	131988	212631	225730	254472	220727	187534	12721	13879	17992	56070	53371	47727	143080	148472	156481	140067	137055	184942	181609	200775	170028
2-Oxoglutaramate	18261	9508	379	430	3463	422	14921	22932	10783	380	1472	389	28092	13775	20268	5961	392	328	1304	599	409	0	2334	408	7616	17788	450	14825	6172	309	9818	6110	10740	11282	1745	12634	8273	0	354	70786	24301	382	4532	2868	19235	342	5645	7632	2509	3868	8813	12846	779	335	12633	1833	8281	352	13277	9150	7044	430	10648	6891	1359	6563	12719	363	0	3108	1984	8769	11300	7896	439	771
Succinate	154473	96982	102920	85453	65253	41317	89930	121226	64436	52807	40175	57411	63230	68558	72273	54752	133587	136900	121316	409980	416647	430769	87606	126048	163311	257739	166320	211840	114100	111609	95138	126583	216395	167167	392008	515956	361323	105633	95566	387749	266580	215840	219987	95177	177796	103922	591361	451666	543388	188501	352871	444232	161482	211286	221905	159111	229348	177987	310669	304414	182480	221166	277552	257290	213127	197756	188728	225251	235866	212016	136730	226088	182855	246059	214582	176144
Fumarate	101198	87998	128922	98420	102526	90889	114339	81634	174021	255358	169650	179809	161230	124886	153651	174955	89115	67352	63477	85816	122408	93997	57923	64758	55288	156304	130228	91558	78217	77024	111046	30965	36212	34100	80057	73352	82722	76909	68218	282287	100576	119040	113630	50215	42386	63466	123667	117370	151110	66522	89312	58482	99345	126744	77820	106016	105745	101177	150095	143774	141357	107077	107684	111236	89263	99627	82514	155568	145367	115839	88940	113799	115058	132105	126226	110627
Malate	1606899	1506188	2260851	1447723	1517140	1522153	1785385	1250443	2852777	4244918	2843028	2509371	2598216	2044294	2200262	2891430	1108851	904111	1047968	1348020	1947255	1228231	751420	937932	853493	2134016	1890908	1334186	1266466	1224562	1858656	403930	393659	466484	1082674	950069	1083432	1120018	1030732	937827	1546572	1911093	1710221	727906	714740	819065	1711221	1292423	1982685	935382	1299430	1062721	1445485	2041787	1197717	1618615	1460966	1726959	2065209	2274082	2084031	1587529	1405514	1438545	1335928	1437773	1225064	2518872	2143586	2078624	1688190	1809678	2002844	1948783	1971482	1879515
2-Hydroxyglutarate/Citramalate	70818	52061	48447	39957	108672	73065	151155	190099	79594	83655	46813	55635	201596	218254	246493	224616	417317	378122	346238	87549	117017	86786	97884	174612	209385	123505	80499	138547	222741	185905	164680	257988	396117	351973	55533	78015	57899	97140	82084	216798	96472	105980	66912	147765	222692	154102	189634	142237	189142	74090	149933	140301	95012	142604	181822	240865	367013	297164	439998	407345	347063	97843	102013	103513	99240	109973	93554	154850	138709	155848	186534	287173	256021	273590	207876	224570
Itaconate	522284	354858	544246	374144	1321867	1255733	1377887	1109788	1126406	2194496	1158666	1165988	2121558	2232244	2408271	3056898	2672459	2006701	2447913	889787	1560547	954131	1472980	1736023	1792699	2021193	1961904	1665733	2708994	2775860	2449752	1444781	1734500	1733066	531350	618116	706332	1345783	1667859	1350913	1677388	1727478	1381510	2105125	2677596	2983467	5388043	4245190	6303020	1645010	2217333	1626958	2101908	2835634	2085180	3525997	4730605	4308574	6940813	6752398	5131736	2707452	2916385	3066907	2190959	2911664	2332401	3002308	3583940	2984154	3610627	4201232	4612258	4466340	4510715	5015714
D-Glucono-1-5-lactone 6-phosphate	4952	9525	19638	16072	15557	15643	9597	5540	10934	21158	23324	18905	11231	7073	8485	11141	18093	9358	15438	18201	28297	20126	15419	19482	13439	6079	25655	8193	7890	14772	6640	10903	6927	7647	20624	5489	17505	16978	24551	9571	4626	17225	14309	10606	6126	16669	11792	9505	15544	7043	15182	9506	18104	26444	4978	14317	9110	19354	12101	12112	10437	11470	8171	13862	19971	14643	13228	21071	30890	19298	16791	12296	7983	12873	12135	18021
Sedoheptulose 1-phosphate	15519	12667	18756	22621	3888	11466	8542	12442	30460	54949	34960	29662	28935	45180	39510	55138	20908	8082	11110	28672	30231	31452	9600	6758	6643	13368	26362	12567	26200	38081	30308	8979	11903	7421	26133	28255	17625	9515	4108	4166	18123	21523	14231	19275	27028	30379	16250	13342	20815	13208	6681	11778	11828	14254	13564	51891	67029	66175	93651	88962	89715	22844	32746	22411	17893	12030	5842	17714	11509	13257	58735	72182	75484	74877	72002	72736
alpha-D-Ribose 1-phosphate	109319	64687	123671	109467	57438	115456	62490	77088	67760	132027	69659	78411	101603	99533	129285	136549	176609	135384	134528	146097	208299	186751	96614	190733	96514	108972	117377	84829	119635	137687	89006	187445	115016	142302	127236	123209	100113	112516	74210	68212	78656	65821	61174	76191	72441	115756	388673	324534	437772	232509	158082	167459	215647	291203	156020	236412	216273	269121	322838	283158	216786	477216	403549	334033	226189	239599	180160	257252	178943	195878	261236	294741	257018	274573	211012	316304
Glutathione	835637	863340	1912504	1557700	2367432	3052218	1734670	1402585	1316969	2410248	1807766	1453162	1716247	1990947	2018456	3749744	4415594	2832643	3427771	3165239	4338326	4026957	2191276	2223368	1697363	1078373	2156904	1252305	1775048	2494024	1387893	1706860	1237265	1705614	2773795	1949983	2865847	1662968	1649073	976067	1000903	1824792	1418880	1582573	1288202	2156764	6865438	5614632	8511487	1866829	2662006	1764446	2730965	3945591	1938151	3089621	3143599	4805984	5446520	6161204	4450692	4912426	3873718	4532210	3098682	3178939	2277379	3948333	3908830	3901357	3859712	2751560	3716173	3196124	5027566	5401530
Glutathione disulfide	2222	2491	3080	0	2835	0	4885	12233	3058	3672	0	2311	6033	9761	4590	3462	2953	9843	2787	2246	8278	5517	2065	0	0	3237	5248	3577	8584	3061	9360	4984	17124	9957	3199	4958	0	0	1647	0	3324	2166	6236	4154	5893	0	21360	22899	7912	1380	4997	0	0	0	10328	3648	9988	5909	15245	15228	19434	3909	33124	14583	0	0	6201	1996	0	1899	7834	19896	13677	26536	6183	7800
S-Glutathionyl-L-cysteine	18390	26624	15752	12399	25817	13160	26543	30023	12256	13481	8810	9941	23879	40801	38130	37418	22433	50976	29204	29450	17448	16095	8830	18590	22979	34150	23117	22452	41762	27484	38925	18351	29412	26602	20144	26844	25913	7285	4408	22890	23317	13074	18527	26648	29083	26772	78285	66110	26619	27215	33564	26169	7015	11469	31326	30825	56571	19967	101132	89623	85517	13562	58785	45275	28340	37166	35559	11044	17124	23746	46455	67375	47946	76758	37363	24932
Ascorbate	100102	89052	195128	114062	497007	540706	633030	321270	145896	254319	210140	216772	351216	385933	476288	661419	553052	419795	420122	165395	224499	179012	442094	519177	592333	146590	172608	118071	353759	408953	199886	318079	451941	346511	100637	79119	129905	469609	550289	425020	95888	200158	110044	309932	206686	357024	12507	14900	22275	88609	112345	114162	279936	443406	219574	205256	249592	320174	353177	308094	264043	26422	18416	17250	163973	130872	98808	420128	350615	334820	191304	224366	259355	240188	332068	309762
Dehydroascorbate	4998	1927	329	2785	1513	2014	1545	2865	1993	0	0	3485	1069	2496	1794	432	2181	2896	2976	5883	30200	15127	1637	3269	1888	1576	0	2624	1490	3874	706	1680	1669	2007	6520	5138	1522	1902	644	166238	3741	1265	815	1146	787	331	6032	4193	4062	1477	5465	3074	0	0	2635	2285	3458	0	3823	2499	3996	5436	5441	5167	1048	1045	4815	3683	3384	2745	2881	4106	3416	2784	4037	6746
Dimethylglycine	238257	200492	81940	97902	379633	173914	287283	428083	219040	88887	129600	207722	207587	249911	257492	237229	155691	168479	150271	209146	83968	170761	193476	334610	314415	110423	49518	131459	252861	198428	194109	114515	126019	146515	178888	152187	150049	252301	158464	171187	133022	106836	93831	138740	158637	158144	154201	169249	222672	324431	368209	263485	163789	115751	350899	183243	223829	184733	238423	243071	212433	158161	173909	124085	295219	321635	341428	239585	98631	231580	258005	409054	309508	227069	205158	146407
3-Phosphonooxypyruvate	7978	12828	1683	5881	10299	4619	13686	10597	9853	3262	7385	8547	12135	11354	7807	10622	9674	11109	9292	10309	1197	6724	8300	8893	10445	9009	5667	10048	5428	8595	14382	11819	11656	8074	10143	8923	9248	7788	5063	11739	12785	6072	8060	9982	13332	10335	14584	10863	9549	11216	11360	9895	13036	7511	10795	13482	13282	9881	17533	18821	16621	4449	13636	10942	10735	12701	9887	10179	4339	9626	12537	15850	11268	14506	13466	9396
Argininosuccinate	8494	9911	14800	4842	4467	13597	9487	7145	34000	39659	32130	29504	24490	20721	22651	26946	3082	6763	2355	8934	15208	16401	3588	7372	5364	11573	18699	15279	15495	9657	19953	0	2340	2112	11208	17937	14391	10642	8858	11096	11896	14077	17274	6783	4127	8421	2614	5664	3728	2677	7101	2627	5284	7769	3716	19712	15942	23617	37361	37107	33336	2397	6701	5856	9847	9525	6986	19995	4362	19227	31599	33050	38947	46946	37817	34487
N-Acetylneuraminate	239026	225837	272586	240263	604116	651532	453690	635395	166657	168263	125936	165069	143086	199490	195706	221399	839273	740183	639838	694566	615004	616747	921536	1256219	1019641	291301	211441	267107	531178	470156	470244	565337	646916	749363	568598	577735	521299	1450036	1208585	661238	300823	301200	215219	552915	615297	633987	1148420	1304704	1232545	697837	1130392	766664	1104345	1279318	1373206	471791	730309	680659	1160772	1339217	1186443	1100729	1257708	1030384	788600	927815	819568	1363546	1111784	1239298	566653	629443	464831	966261	964937	691200
N-Glycoloyl-neuraminate	32896	25296	26617	27354	64052	54856	58766	65393	23441	26182	10024	20621	22878	25160	30224	28688	72947	80698	52284	55971	30995	48846	76400	101112	93843	27645	24421	27726	57549	44430	39612	54449	81006	76735	45554	41517	50642	115392	104335	64439	22045	26057	24399	55469	75318	67038	87620	99193	98157	50880	72431	54111	73139	92433	85029	44510	58065	51012	92114	92393	78818	91028	123427	106119	87570	78015	74142	129918	81444	112116	49323	72787	55422	86109	91868	61891
alpha-D-Glucosamine 1-phosphate	5392	7061	5762	8230	4144	4939	3914	6014	8096	15446	8212	8418	13993	16239	13870	20534	13080	12283	10066	18450	26153	16059	6526	8551	7363	11635	15256	7247	16964	13971	13849	4552	8184	10264	27807	22796	27933	15438	16148	14024	14737	11024	9968	16136	18860	17639	24034	24606	23529	14702	12543	11529	8550	6101	12588	35338	29211	29318	45924	47066	48300	26503	17782	19796	16453	11044	13361	12069	12482	13833	29474	35532	24701	25367	29536	22556
1-4-beta-D-Xylan	14145	12087	16581	12391	32453	44777	38602	36374	19569	33917	23628	26694	46917	58249	62368	76660	219184	132259	180821	30821	62616	31096	56751	66796	67056	38136	40644	35775	76750	64372	49879	89401	111622	130827	22713	29170	23554	46087	66332	43473	32272	35924	24190	58944	58910	60352	226705	180700	269945	23700	39485	34790	44126	54372	33637	57318	83857	67146	120651	130312	85725	83344	86403	74733	27938	38411	39529	45792	53482	61518	52473	60752	70266	84084	73892	84232
UDP-N-acetyl-D-glucosamine	26229	20081	30839	20617	21287	9728	15268	18703	12262	10169	10073	13034	15680	13500	16430	19079	62460	58987	56357	71212	71834	69377	30344	43283	34444	25678	24333	27770	20083	24005	17748	28075	50613	39273	57010	63513	62382	25827	33098	37878	21018	27298	19496	21201	22149	19972	99752	82379	84908	39350	64264	30702	36709	50474	38673	30065	40214	29627	51050	51339	45590	70025	77120	80911	62455	65611	66534	70068	72243	74365	34550	42650	40473	48704	41573	50127
trans-4-Hydroxy-L-proline	99811	74752	33763	40326	85985	72096	91792	177990	95207	42183	45480	78791	136204	162896	174097	115296	119934	148315	97144	71900	34704	52809	66509	76174	100997	100757	34217	93725	120563	99600	152099	93974	269349	169940	59889	63765	46197	90707	59561	448685	91469	61686	64214	79096	149326	66313	162401	138006	122986	90598	110221	89131	88288	65310	133523	141870	126808	145968	216085	208295	201239	106307	150368	100637	103062	108041	91864	124860	52935	107879	155465	198126	144720	226730	129478	137276
5-Aminopentanoate	49755	30326	36937	29885	34328	32245	37270	42626	40282	29916	36650	28841	35106	38636	32393	29082	49280	50164	48381	63988	59756	58147	52344	78616	60140	70286	45247	40601	54436	59377	52805	59278	49430	48000	63159	70368	60112	71353	53395	6897646	91694	43121	28760	55583	52612	54593	124137	96366	70771	92700	59872	226413	86620	83775	77269	91058	91232	73276	126726	130230	130264	184404	124278	131859	71702	84198	63980	85221	83537	72764	83698	117226	83812	104321	70085	66597
Taurine	2011309	1585128	1039280	1208599	4370191	4281270	3813837	4061940	3834843	2910029	2195884	3394375	5163738	6051314	5355644	6647028	11230720	8562832	7873582	1716327	829309	1589316	2554073	3907612	3693239	3153955	1538463	2678548	5067102	4546904	4793624	6639562	7216338	7863038	874595	794616	815793	2581470	1962203	3290202	2593659	2748268	2210460	3408814	3502470	4367572	15955640	12654590	14508910	2243099	3703885	2564174	3364486	2902947	4619140	6694272	7742524	7862214	10245800	10113210	11249930	12482230	14631780	12735440	3928020	3942327	3283488	5138658	2024816	5432817	7364566	9854741	9605008	11104640	9312276	8761576
Hypotaurine	10721	7758	3672	7048	26215	25125	19332	20618	22063	15446	11135	22731	25200	33699	31928	35735	83190	56355	46075	12978	5212	10403	21656	29735	25697	17610	6345	21079	35679	37099	30213	45363	40485	43115	7532	5707	7880	23027	18401	12732	19296	22621	17454	23567	23614	30755	132751	106934	111008	13516	18315	15316	21824	20733	26711	53118	53574	62019	76509	70482	77099	93997	87616	78595	31638	24874	21411	41647	18589	45341	73009	75703	76369	85140	66878	90989
3-Sulfino-L-alanine	75670	77808	13358	32474	78201	40500	82848	113461	73295	44851	34924	49303	112024	136521	128886	106636	97274	136344	107230	82314	19182	32561	56338	89946	97089	119269	24663	101590	150214	93486	166816	86703	99769	113728	84661	95981	60736	93292	53490	84791	92889	65015	63229	107809	150099	102755	138465	136138	52186	135432	132559	118509	67210	46503	136147	124592	213766	89262	217205	206286	224817	70256	148297	106442	138611	147674	173738	91062	33346	98396	128809	211135	143987	209315	113271	54292
L-Cysteate	126159	85512	0	5163	78547	1496	91545	195709	78361	0	4157	25465	152391	189449	188053	66312	33428	156817	68002	63076	2433	15265	23115	68119	113618	164238	2212	160038	133711	51461	256023	86570	174809	147580	43517	126302	51720	29164	21234	136488	148642	25260	52878	105756	275114	62687	163033	125177	21446	174956	128301	167668	20855	13982	217894	99726	236705	29097	291753	223859	295502	14725	204704	117940	99394	155652	234154	46420	2445	54510	84709	309931	144056	401099	44522	16833
Glycerol 3-phosphate	35570	35272	43385	40599	47550	75964	49504	42347	43815	73380	47669	47632	50432	65343	56924	75741	62585	45227	39744	58767	71432	54198	50349	55744	41572	29842	51606	33034	73702	74498	61259	28518	22190	29939	57793	44701	54037	79790	85809	61780	52664	45733	23701	60859	52518	66066	31775	42502	36884	55776	47984	66877	61437	71608	30446	92121	93040	107375	130911	122692	132342	57646	49604	42323	68182	69070	57542	91436	103124	99003	129691	128667	121999	114994	120431	130855
Ethanolamine phosphate	259793	224662	304746	261710	771169	910098	644101	690029	643508	903495	744259	822266	746358	932380	901156	1324998	1403867	1340576	1221871	382267	484827	469746	795759	904753	785365	633342	652108	604833	904813	960474	777927	754159	796181	950888	278763	227764	289124	744453	775626	610282	499261	699824	453982	743634	722549	960789	2785291	2465052	2919470	490746	995695	571561	913516	1210615	855383	1450168	1679798	1908689	2572795	2583701	2400089	1890664	1891320	1951278	877875	1022599	789718	1494399	1306241	1395018	1718934	1677862	1780892	1701299	2103903	1957884
sn-glycero-3-Phosphoethanolamine	239947	210093	168644	203279	350226	375224	348455	297933	506406	409527	330569	410733	465585	624489	540684	644295	216579	166072	156760	164279	98382	162785	180506	194216	217242	298330	205093	252542	374881	372571	304021	121612	124729	126197	116197	108566	137677	205803	141634	190389	270958	337081	255208	337538	336665	344427	471714	370390	406748	280195	390425	264949	294874	251169	414195	791486	873403	880357	1044262	1009702	1099244	287342	359915	253424	340876	346100	323136	414447	201570	446610	686948	849776	881310	807408	751440	753074
Hexanoic acid (caproate)	389536	385850	248059	241424	418562	175528	313484	398227	315313	193569	233033	263094	394859	330268	340291	408682	318664	383852	367507	301047	182353	191617	278853	318278	331526	335118	267003	361496	364262	323803	440637	348351	430888	341348	281386	268901	328632	297631	287413	396125	424325	317345	338340	306020	310590	329319	409388	326444	244351	387290	383689	517884	262602	341676	325323	358083	380658	282367	354824	312412	391591	295776	397646	319834	262393	310960	290090	242987	187241	281573	319595	310888	323070	320047	265675	229678
Heptanoic acid	419768	419641	312204	259119	406564	258170	376494	408804	366415	278030	295273	294989	432250	365219	402236	454443	354273	340079	397872	407673	207948	269692	301120	306836	377951	395213	276201	425826	418077	388151	415456	369337	378627	361632	339917	371710	368452	335390	373377	459075	409517	343542	370332	384906	389056	382682	432610	375390	296998	400299	432001	393038	313280	308698	396551	411117	436260	300360	387262	396459	407669	367789	432075	410124	323024	347721	371210	297632	232486	310670	329802	376291	395280	338317	292836	259659
Octanoic acid (caprylate)	909602	855142	574246	486847	848487	440991	879604	885380	691620	467354	638616	713370	1000377	880523	893923	885090	774570	885952	765231	666482	346879	571328	591985	750783	757714	905328	469858	889333	830611	760703	918041	712266	960734	711919	789898	859763	749123	782545	608005	1066191	932000	487528	845703	737185	874953	750264	912252	819455	534471	949131	843766	1130854	615828	495023	839798	794017	874671	603494	814640	740348	835687	571263	868323	808176	689576	687669	676810	666999	466676	758256	623978	876395	752698	914187	487515	531171
Nonanoic acid (pelargonate)	2034594	2262903	1650610	1378222	2843862	1319808	2378788	2133368	1910218	1389056	2024882	2008616	3335024	1919710	3009350	2486898	2216425	2035286	2372549	1956798	1050725	1733419	1846586	2143808	2288471	3017764	1513937	2888388	2185212	2341156	2395671	2279129	2029628	2350646	2088298	2975420	1954765	2195771	1949025	2764490	2446267	1729167	2430258	2451363	2246209	2539754	2798193	2227026	1732211	2509524	2842280	2352575	2426539	1521914	2570470	2112513	2844123	1480223	2161249	1992076	2878410	1638030	2755776	2922422	1917222	2917829	2149838	1861976	1278522	1959540	1778487	2891349	1682179	2326557	1549126	1707056
Dodecanoic acid	1285738	1225450	851862	676681	1077798	636310	1205703	1139120	1014141	701023	879667	896462	1060500	791750	1220504	907177	1056291	945694	1005682	914904	668621	722074	1093206	902938	1012026	975008	881471	1179806	1359344	963949	888085	1100591	922540	906110	977404	1054434	1016706	967006	994861	1860027	1764792	902091	1322651	960229	1162921	1152164	1160990	940821	790983	1187837	1228137	3478990	1019584	855064	1223697	899155	1016289	737200	1130702	1110504	947927	806564	1171823	908050	863870	1168310	946982	898754	806163	972742	825044	1026693	1171670	1091141	795028	1002895
Tetradecanoic acid	1506498	1482173	1084628	1129878	1698279	1023497	1341482	1400776	1682602	1161210	1277599	1513101	1480276	1395301	1272419	1484001	1349334	1397185	1121696	1482731	1123035	1284257	1356605	1393042	1435162	1624287	1213543	1473197	1584753	1382728	1224954	1468733	1434771	1395985	1332504	1536232	1642713	1458460	1298952	3035744	5442970	1376280	1631353	1275775	1468611	1644079	1569565	1614138	1239892	1455155	1901540	12869560	1625018	1367163	1471584	1557862	1680270	1147612	2066984	1422165	1674085	1432558	1553752	1174815	1520362	1867694	1683583	1166398	1229656	1601988	1286935	1610715	1399360	1531974	1270231	1493739
Hexadecanoic acid	14959120	15406920	10435290	8787023	10243430	8016312	13807470	15114760	11575130	8158374	8578429	10848380	14439840	13098460	14434250	12750860	11526250	12432760	12116920	12651560	9875368	9797123	10930970	9514168	14200460	15545920	11883810	15202580	15760550	13956560	14383170	10729200	16728730	13075630	13697790	15097290	12205910	10979000	12786880	37494330	24541080	12519880	14099670	13123360	13093070	12956410	15465280	15461320	11808840	14717900	17875370	29164830	11952920	12032050	14065070	14834520	14154120	9862751	13860000	13277790	18144690	14029720	13578040	12863590	11727020	15127350	15812600	12133280	8953872	12102620	10667480	16226950	13739970	14822950	13130370	11854620
Octadecanoic acid (stearic acid)	5811820	6174544	9636773	9599912	6248424	9133453	6026158	5587554	5070810	9735901	7687882	5338512	5232494	5005064	5503600	5110338	4995053	5214589	4973122	5444500	13567730	10709410	7135250	6009138	5368994	6163550	10790940	6125636	6624694	5193257	6750800	5736468	5920748	5245510	6534082	7140012	5630232	5400368	7074368	14355450	7413184	4830967	5521620	6160802	6082372	5250240	6523854	5947242	7685276	6185184	6823128	8712632	5250544	5887660	5617336	7762634	6677850	5802978	5861964	6845234	6250810	6334204	6742408	5636902	5448940	7243112	5882426	4018971	9865566	4703224	5218196	7275496	7200252	6010350	5009798	10106970
Tetradecenoic acid	60063	40473	31103	31742	36145	32857	36984	46768	35109	29601	23085	36008	35320	33787	31772	42652	38881	34216	33233	55149	39782	41229	25486	40449	31154	40548	38133	37057	59737	46282	35291	36766	35955	37486	44355	42349	35509	40527	63847	212198	1011457	31535	41660	35805	31921	36776	43281	42013	32766	38524	74680	2094234	54886	27819	48590	32627	41387	33833	96740	36837	42225	36928	48731	37732	34010	36752	50668	43364	31531	40713	33945	36214	58003	33322	34359	57407
Hexadecenoic acid	356960	190732	174987	172419	189924	155614	185547	287832	195816	190419	185391	124769	211313	192100	205549	273376	240508	203890	247785	367465	338796	326968	322295	351020	350252	359088	288824	289371	430131	256034	273018	199675	183171	220362	269356	314356	315517	269744	452294	1488746	10376750	309548	286110	285105	283267	241074	396529	403229	305671	417095	550283	15546050	421980	343276	287764	353409	380443	324692	736442	474261	437249	469412	433646	396052	316874	473328	366227	321489	294916	307225	269935	361688	434085	363349	340242	370882
Octadecenoic acid (oleic acid)	1378487	1196322	920974	838634	860517	619962	887967	1473989	880541	772792	821225	649083	880502	949094	1062100	927635	1304313	1339184	1608777	2476726	1913350	2152466	2265422	2564600	2403623	2020992	1625672	1849141	1990113	1845385	1775568	997153	1261602	1447215	2312868	2377039	2360101	1557814	2026957	13321700	7490126	1481598	1396007	1336772	1571490	1737231	2816772	2471694	2041676	2734987	5401796	20397420	2095491	1734433	1850198	2008576	2274145	2134195	2804623	2450078	3095353	2327508	3186105	2282424	2195979	2475519	2389271	1742879	1643947	1997603	1511917	1927399	2192241	2160677	1973783	1533483
Linoleate	138270	104522	120056	94771	119684	100215	104116	160334	107533	106499	144481	91245	211348	115020	144074	138850	156379	143061	168083	186584	222254	209609	175972	203974	217040	171565	142302	143067	177769	181593	171533	115262	120007	128673	188513	194807	209396	195519	194564	3227673	956990	138905	141959	149035	141472	209418	283746	257963	254565	222596	1143064	5641854	224665	180688	180232	220825	248523	184364	360878	298114	326256	349104	372200	337064	224286	281736	252523	188336	209515	175311	210709	253591	220218	260940	222534	265018
Octadecatrienoic acid (linolenic acid)	9974	6460	3341	5602	8729	4596	7559	8180	3634	5916	10347	3497	10187	6977	6078	10158	9890	4566	6318	8243	8937	9740	6352	6177	9762	7968	8255	8598	7518	6421	6742	5452	5494	8946	8428	7724	5924	8564	7244	319340	50924	8086	6962	5617	4751	7863	10030	11113	10978	8603	39764	806720	4846	8285	7963	7027	8709	6469	18346	3209	14475	11001	14299	11107	5309	8831	12311	8524	8211	6583	6050	7061	9558	6341	7898	9590
Eicosatetraenoic acid	704213	753864	771433	729137	497174	412246	424564	617199	398206	639242	324344	325760	380024	401706	505268	511091	752734	693457	771823	1096244	1286634	1168477	819093	978215	662961	752034	830543	713164	694637	717457	547768	702540	729292	657362	970376	954868	961826	545144	534104	692769	750741	508776	621248	351317	407388	520581	1016418	1262320	838635	746853	593180	962715	538148	572976	358620	836890	643063	565781	942301	658520	580269	1680932	1607994	1177231	607398	807879	554101	395989	502940	461214	613942	782477	538966	746671	562632	747440
Eicosapentaenoic acid	143792	127082	133762	132938	78211	81245	82938	117429	74658	112639	57237	53100	79320	73062	113299	108892	269469	193489	252247	278256	323532	326096	188294	213760	183681	202094	208731	196636	176530	156410	164387	172141	156378	190986	245267	201338	185474	175901	132465	171212	136339	103962	113951	91264	80980	136217	416617	350019	367693	142752	156098	182237	87417	94703	65405	226576	168721	214820	270586	200611	219025	592223	553081	418563	109218	124080	100262	108076	88913	91250	135937	213498	159152	185360	163212	200968
Docosahexaenoic acid	252574	191307	211724	189720	151499	151959	164101	254905	144377	226723	164652	141096	169733	164896	216034	247445	405669	298265	365561	451807	539799	445818	354763	418906	345787	317499	367900	299160	298539	303880	282901	259314	328008	326363	337189	399467	389331	315886	282737	385153	274682	267412	273542	202410	198614	267196	1057274	904228	782278	498501	471678	444927	431203	397566	280519	467381	565421	480157	755348	688036	539475	1205532	1383967	1012226	413904	520074	386310	362504	369104	360494	432281	522359	618035	611350	485071	656591
(8Z-11Z-14Z)-Icosatrienoic acid	119168	88570	90254	94180	71463	75011	81820	114868	67951	81685	60589	58887	68907	72988	82887	85510	166050	122906	160038	242715	205590	225410	191351	260310	192797	182490	143438	150709	163958	120987	122299	121490	125448	132018	196273	197489	167494	142090	144874	196692	163872	122062	100483	83462	100087	104291	240928	205150	161841	142973	134885	316838	116837	114042	104963	147820	124042	113354	165250	153438	141578	301123	338606	233439	130371	158965	134161	98096	95756	98979	122932	158539	129210	143082	117307	134855
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	143792	127082	133762	132938	78211	81245	82938	117429	74658	112639	57237	53100	79320	73062	113299	108892	269469	193489	252247	278256	323532	326096	188294	213760	183681	202094	208731	196636	176530	156410	164387	172141	156378	190986	245267	201338	185474	175901	132465	171212	136339	103962	113951	91264	80980	136217	416617	350019	367693	142752	156098	182237	87417	94703	65405	226576	168721	214820	270586	200611	219025	592223	553081	418563	109218	124080	100262	108076	88913	91250	135937	213498	159152	185360	163212	200968
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	377973	322366	355003	301745	232493	225500	260668	405112	245835	262218	213691	208935	218891	211995	365930	303594	592217	505169	578425	795760	785938	680909	522372	560076	491748	486712	445159	441602	497675	422281	343737	461672	384148	470581	526756	586466	544628	496441	440784	513079	468092	405446	314969	290726	300595	411873	1580845	1016862	1073264	641185	494739	672053	438762	507935	369845	586385	611355	562532	884215	734949	792997	1830167	1755684	1411265	495531	612300	514709	362469	371496	445811	494222	711118	544026	723042	607681	700157
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
itaconate 13C5	C00490	134.0349	0.5997645
fumarate 13C4	C00122	119.0159	0.5716002
malate 13C4	C00149	137.0264	0.5881515
AMP	C00020	346.0553	0.64
dAMP	C00360	330.0634	0.63
GMP	C00144	362.0504	0.61
CMP	C00055	322.0447	0.60
Cytidine	C00475	242.0789	0.64
UMP	C00105	323.0278	0.60
IMP	C00130	347.0392	0.61
Inosine	C00294	267.0734	0.97
Hypoxanthine	C00262	135.0300	0.87
5-6-Dihydrothymine	C00906	127.0498	0.64
4-Pyridoxate	C00847	182.0427	0.67
UDP-glucose	C00029	565.0469	0.57
ADP-D-ribose	C01882	558.0632	0.59
Phosphate	C00009	96.9680	0.60
Diphosphate	C00013	176.9346	0.60
D-Glucose	C00031	179.0550	0.65
2/3-Phospho-D-glycerate	C00631	184.9849	0.60
Pyruvate	C00022	87.0072	0.61
Lactate	C01432	89.0229	0.61
Maltose	C00208	341.1093	0.66
Mannitol	C00392	181.0705	0.65
D-Arabitol	C01904	151.0610	0.61
Citrate	C00158	191.0187	0.59
2-Oxoglutarate	C00026	145.0129	0.58
2-Oxoglutaramate	C00940	144.0291	0.62
Succinate	C00042	117.0178	0.57
Fumarate	C00122	115.0022	0.59
Malate	C00149	133.0129	0.59
2-Hydroxyglutarate/Citramalate	C02630	147.0286	0.59
Itaconate	C00490	129.0179	0.6
D-Glucono-1-5-lactone 6-phosphate	C01236	257.0074	0.56
Sedoheptulose 1-phosphate	C06222	289.0334	0.60
alpha-D-Ribose 1-phosphate	C00620	229.0114	0.59
Glutathione	C00051	306.0768	0.62
Glutathione disulfide	C00127	611.1445	0.59
S-Glutathionyl-L-cysteine	C05526	425.0803	0.60
Ascorbate	C00072	175.0234	0.58
Dehydroascorbate	C05422	173.0093	0.60
Dimethylglycine	C01026	102.0546	0.63
3-Phosphonooxypyruvate	C03232	182.9669	0.75
Argininosuccinate	C03406	289.1151	0.59
N-Acetylneuraminate	C00270	308.0981	0.60
N-Glycoloyl-neuraminate	C03410	324.0935	0.60
alpha-D-Glucosamine 1-phosphate	C06156	258.0380	0.59
1-4-beta-D-Xylan	C02352	131.0335	0.59
UDP-N-acetyl-D-glucosamine	C00043	606.0740	0.56
trans-4-Hydroxy-L-proline	C01157	130.0497	0.64
5-Aminopentanoate	C00431	116.0703	0.68
Taurine	C00245	124.0059	0.64
Hypotaurine	C00519	108.0109	0.65
3-Sulfino-L-alanine	C00606	152.0010	0.61
L-Cysteate	C00506	167.9961	0.60
Glycerol 3-phosphate	C00093	171.0053	0.59
Ethanolamine phosphate	C00346	140.0107	0.62
sn-glycero-3-Phosphoethanolamine	C01233	214.0479	0.63
Hexanoic acid (caproate)	C01585	115.0751	1.80
Heptanoic acid	C17714	129.0908	1.92
Octanoic acid (caprylate)	C06423	143.1065	2.02
Nonanoic acid (pelargonate)	C01601	157.1221	2.09
Dodecanoic acid	C02679	199.1697	2.33
Tetradecanoic acid	C06424	227.2011	2.57
Hexadecanoic acid	C00249	255.2325	2.94
Octadecanoic acid (stearic acid)	C01530	283.2638	3.48
Tetradecenoic acid	C08322	225.1855	2.38
Hexadecenoic acid	C08362	253.2168	2.62
Octadecenoic acid (oleic acid)	C00712	281.2481	2.98
Linoleate	C01595	279.2325	2.66
Octadecatrienoic acid (linolenic acid)	C06427	277.2168	2.47
Eicosatetraenoic acid	C00219	303.2326	2.56
Eicosapentaenoic acid	C06428	301.2168	2.40
Docosahexaenoic acid	C06429	327.2327	2.47
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2481	2.74
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	C06428	301.2168	2.40
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2481	2.59
METABOLITES_END
#END