#METABOLOMICS WORKBENCH suseha_20251208_055915 DATATRACK_ID:6856 STUDY_ID:ST004494 ANALYSIS_ID:AN007536 PROJECT_ID:PR002830
VERSION             	1
CREATED_ON             	December 26, 2025, 1:58 pm
#PROJECT
PR:PROJECT_TITLE                 	TIGAR Regulates Intestinal Mucus Barrier Integrity by Inhibiting Lactylation of
PR:PROJECT_TITLE                 	G6PD/6PGD in Ulcerative Colitis
PR:PROJECT_SUMMARY               	Oxidative stress and metabolic dysregulation in goblet cells represent
PR:PROJECT_SUMMARY               	significant contributors to the pathogenesis of ulcerative colitis (UC). TIGAR
PR:PROJECT_SUMMARY               	(TP53-induced glycolysis and apoptosis regulator) plays a critical role as a
PR:PROJECT_SUMMARY               	metabolic regulatory enzyme by promoting NADPH synthesis, thereby counteracting
PR:PROJECT_SUMMARY               	oxidative stress. However, the precise mechanisms through which TIGAR regulates
PR:PROJECT_SUMMARY               	NADPH synthesis and its impact on UC remain incompletely understood. Here, we
PR:PROJECT_SUMMARY               	demonstrate that TIGAR inhibits the lactylation of glucose-6-phosphate
PR:PROJECT_SUMMARY               	dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD), both pivotal
PR:PROJECT_SUMMARY               	enzymes in the NADPH biosynthesis pathway, hence preserving their enzymatic
PR:PROJECT_SUMMARY               	activities. We further identify specific lactylation sites at lysine 432 (K432)
PR:PROJECT_SUMMARY               	in G6PD and lysine 38 (K38) in 6PGD. Lactylation modifications impact the
PR:PROJECT_SUMMARY               	formation of G6PD homodimers and the binding of 6PGD with NADP+. In male UC
PR:PROJECT_SUMMARY               	mice, persistently low TIGAR expression results in elevated lactic acid levels,
PR:PROJECT_SUMMARY               	which enhance the lactylation of G6PD and 6PGD, inhibit NADPH synthesis, and
PR:PROJECT_SUMMARY               	exacerbate oxidative stress in goblet cells. Consequently, these alterations
PR:PROJECT_SUMMARY               	lead to a reduction in thioredoxin 1 (Trx1) reductase activity, inducing
PR:PROJECT_SUMMARY               	S-nitrosylation of anterior gradient homolog 2 (AGR2), a key enzyme involved in
PR:PROJECT_SUMMARY               	MUC2 modification, thus impeding mature MUC2 production and compromising the
PR:PROJECT_SUMMARY               	integrity of the intestinal mucus barrier. Overall, our study elucidates the
PR:PROJECT_SUMMARY               	critical mechanisms by which TIGAR regulates NADPH synthesis, provides novel
PR:PROJECT_SUMMARY               	insights into how TIGAR maintains cellular redox homeostasis, and offers
PR:PROJECT_SUMMARY               	experimental evidence for considering TIGAR as a potential target for UC
PR:PROJECT_SUMMARY               	therapy.
PR:INSTITUTE                     	Southwest Hospital, Third Military Medical University
PR:DEPARTMENT                    	Clinical Medical Research Center
PR:LABORATORY                    	Clinical Medical Research Center
PR:LAST_NAME                     	Su
PR:FIRST_NAME                    	Sen
PR:ADDRESS                       	Gaotanyan Street 30, Shapingba District, Chongqing, Chongqing, 400038, China
PR:EMAIL                         	1441suse@163.com
PR:PHONE                         	0086015023551789
#STUDY
ST:STUDY_TITLE                   	Metabolic Flux Analysis of Glycolysis and the Pentose Phosphate Pathway Using
ST:STUDY_TITLE                   	U-¹³C-Glucose Stable Isotope Tracing in Wild-type and sgTIGAR HT-29 Cl.16E
ST:STUDY_TITLE                   	Cells
ST:STUDY_SUMMARY                 	To investigate the mechanisms underlying glucose metabolism reprogramming upon
ST:STUDY_SUMMARY                 	TIGAR depletion, we performed stable isotope tracing using U ¹³C glucose. In
ST:STUDY_SUMMARY                 	HT29 CL.16E cells incubated with U ¹³C glucose, TIGAR knockout resulted in
ST:STUDY_SUMMARY                 	reduced carbon flux through the pentose phosphate pathway (PPP) and enhanced
ST:STUDY_SUMMARY                 	flux through glycolysis. Specifically, TIGAR-deficient cells exhibited increased
ST:STUDY_SUMMARY                 	fractional enrichment of ¹³C-labeled intermediates in glycolysis—including
ST:STUDY_SUMMARY                 	glucose-6-phosphate (G6P), fructose-6-phosphate (F6P), 2-phosphoglycerate
ST:STUDY_SUMMARY                 	(2-PG), pyruvate (PYR), and lactate—compared to controls. Conversely, the
ST:STUDY_SUMMARY                 	fractional enrichment of ¹³C-labeled 6-phosphogluconate (6-PG) and
ST:STUDY_SUMMARY                 	ribose-5-phosphate (R5P), key metabolites in the PPP, was markedly decreased.
ST:STUDY_SUMMARY                 	Consistent with this, the isotope exchange rate for 6-PG was significantly lower
ST:STUDY_SUMMARY                 	in TIGAR-deficient cells than in control cells. Although total lactate levels
ST:STUDY_SUMMARY                 	were elevated in TIGAR-deficient cells, the isotope exchange rate of lactate was
ST:STUDY_SUMMARY                 	also increased, further supporting enhanced glycolytic activity in the absence
ST:STUDY_SUMMARY                 	of TIGAR.
ST:INSTITUTE                     	Southwest Hospital, Third Military Medical University
ST:DEPARTMENT                    	Clinical Medical Research Center,
ST:LABORATORY                    	Clinical Medical Research Center,
ST:LAST_NAME                     	Su
ST:FIRST_NAME                    	Sen
ST:ADDRESS                       	Gaotanyan Street 30, Shapingba District, Chongqing, Chongqing, 400038, China
ST:EMAIL                         	1441suse@163.com
ST:PHONE                         	0086015023351789
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	C13-1H-Cont-1	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-Cont-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-Cont-2	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-Cont-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-Cont-3	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-Cont-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-Cont-4	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-Cont-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-KO-1	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-KO-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-KO-2	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-KO-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-KO-3	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-KO-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-1H-KO-4	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-1H-KO-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-Cont-1	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-Cont-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-Cont-2	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-Cont-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-Cont-3	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-Cont-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-Cont-4	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-Cont-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-KO-1	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-KO-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-KO-2	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-KO-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-KO-3	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-KO-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-2H-KO-4	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-2H-KO-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-Cont-1	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-Cont-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-Cont-2	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-Cont-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-Cont-3	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-Cont-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-Cont-4	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-Cont-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-KO-1	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-KO-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-KO-2	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-KO-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-KO-3	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-KO-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-4H-KO-4	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-4H-KO-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-Cont-1	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-Cont-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-Cont-2	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-Cont-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-Cont-3	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-Cont-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-Cont-4	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-Cont-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-KO-1	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-KO-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-KO-2	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-KO-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-KO-3	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-KO-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-8H-KO-4	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-8H-KO-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-Cont-1	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-Cont-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-Cont-2	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-Cont-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-Cont-3	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-Cont-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-Cont-4	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-Cont-4.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-KO-1	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-KO-1.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-KO-2	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-KO-2.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-KO-3	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-KO-3.raw
SUBJECT_SAMPLE_FACTORS           	-	C13-24H-KO-4	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	RAW_FILE_NAME(Raw file name)=C13-24H-KO-4.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Sodium butyrate was utilized to differentiate HT29 cells into mature goblet
CO:COLLECTION_SUMMARY            	cells, thereby obtaining mucus-secreting HT29 CL.16E cells. Briefly, Human colon
CO:COLLECTION_SUMMARY            	cancer cell line HT29 (ATCC, HTB-38) was cultured in a 5 mmol/L sodium butyrate
CO:COLLECTION_SUMMARY            	solution for 9 days. Subsequently, the cells were passaged and maintained in a
CO:COLLECTION_SUMMARY            	medium supplemented with sodium butyrate for 14 days to generate the HT-29
CO:COLLECTION_SUMMARY            	Cl.16E cell line. Over time, these cells differentiate into goblet cell
CO:COLLECTION_SUMMARY            	phenotypes characterized by their ability to produce substantial amounts of
CO:COLLECTION_SUMMARY            	mucus. The HT-29 Cl.16E cells were cultured at 37°C in a humidified atmosphere
CO:COLLECTION_SUMMARY            	containing 5% CO2. The culture medium consisted of DMEM supplemented with 10%
CO:COLLECTION_SUMMARY            	FBS, 100 U/mL penicillin/streptomycin, and 1 mM sodium pyruvate.
CO:SAMPLE_TYPE                   	Tumor cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Stable knockout cell lines of TIGAR were generated utilizing CRISPR/Cas9
TR:TREATMENT_SUMMARY             	technology. The double-stranded oligonucleotide complementary to the target
TR:TREATMENT_SUMMARY             	sequence was cloned into the lentiCRISPRv2 vector and co-transfected with the
TR:TREATMENT_SUMMARY             	packaging plasmid into HEK293 cells. Subsequently, a 48h viral supernatant was
TR:TREATMENT_SUMMARY             	collected to infect HT-29 Cl.16E cells with polybrene. sample (wild-type or
TR:TREATMENT_SUMMARY             	sgTIGAR HT-29 Cl.16E; n = 3 biological replicates per group) were seeded in 6-cm
TR:TREATMENT_SUMMARY             	plates and cultured in sodium bicarbonate–free DMEM supplemented with 10%
TR:TREATMENT_SUMMARY             	dialyzed FBS, 2 mM L-glutamine, and 5 mM glucose. For functional assays, 2000
TR:TREATMENT_SUMMARY             	000 cells (WT or sgTIGAR HT-29 Cl.16E cells; n = 4 biological replicates per
TR:TREATMENT_SUMMARY             	group) were seeded in 6-cm culture plates in sodium bicarbonate-free DMEM medium
TR:TREATMENT_SUMMARY             	supplemented with 10% dialyzed FBS, 2 mM L‐glutamine and 10 mM
TR:TREATMENT_SUMMARY             	U‐13C‐Glucose. Samples were collected at 1, 2, 4, 8, and 24 hours
TR:TREATMENT_SUMMARY             	post-treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For cellular samples, 1 mL of pre-chilled (at -80°C) 80% (v/v) methanol of MS
SP:SAMPLEPREP_SUMMARY            	grade was added to the culture dish, and cell debris was scraped off using a
SP:SAMPLEPREP_SUMMARY            	spatula. The cells were disrupted using a low-temperature ultrasonic disrupter
SP:SAMPLEPREP_SUMMARY            	for 60 seconds at -20°C, followed by a pause of 30 seconds, with this cycle
SP:SAMPLEPREP_SUMMARY            	repeated three times. The resulting homogenates from cells were transferred and
SP:SAMPLEPREP_SUMMARY            	incubated at -20°C for 60 minutes. Subsequently, samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	18,410 x g for 10 minutes at 4°C. The supernatant was collected after
SP:SAMPLEPREP_SUMMARY            	centrifugation, dried under a nitrogen gas, reconstituted, and centrifuged again
SP:SAMPLEPREP_SUMMARY            	to obtain the supernatant for subsequent analysis. A 20 μL aliquot from each
SP:SAMPLEPREP_SUMMARY            	sample was combined to prepare a quality control (QC) mixture for mass
SP:SAMPLEPREP_SUMMARY            	spectrometry analyses.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters Atlantis Premier BEH Z-HILIC Column (2.1 × 100 mm, 1.7 μm)
CH:SOLVENT_A                     	5% ACN/95% water, 15 mM ammonium acetate, pH 9
CH:SOLVENT_B                     	95% ACN/5% water, 15 mM ammonium acetate, pH 9
CH:FLOW_GRADIENT                 	0-5 min: 90% B-65% B; 5-6 min: 65% B-65% B; 6 -8 min: 65% B-90% B; 8-10 min: 90%
CH:FLOW_GRADIENT                 	B
CH:FLOW_RATE                     	0.5 ml/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The MS parameters for detection were: ESI source voltage 3.0 kV in negative ion
MS:MS_COMMENTS                   	scanning mode with scan range of m/z 70-1050 for mass spectrometry scanning,
MS:MS_COMMENTS                   	full scanning resolution of 120000, and MS2 scanning resolution of 60000, the
MS:MS_COMMENTS                   	top four precursor ions were broken up with the higher energy collisional
MS:MS_COMMENTS                   	dissociation cell in MS2 set to 30% normalized collision energy. the sheath gas
MS:MS_COMMENTS                   	was set at 60 arbitrary units, the auxiliary gas was set at 20 arbitrary units,
MS:MS_COMMENTS                   	and the blow air flow rate of 2Arb; the ion transport tube was set to 380 ° C;
MS:MS_COMMENTS                   	the vaporizer temperature of the ion source was set to 350 ° C. Software tools
MS:MS_COMMENTS                   	Xcalibur 4.3 (Thermo Fisher Scientific) and Compound Discover 3.3 (Thermo Fisher
MS:MS_COMMENTS                   	Scientific) were used for data processing and analyzing.Retention time alignment
MS:MS_COMMENTS                   	across all samples was achieved using the ChromeAlign node, with a pooled
MS:MS_COMMENTS                   	quality control (QC) sample serving as the reference. The pooled QC sample was
MS:MS_COMMENTS                   	prepared by combining equal aliquots from all biological samples. It was
MS:MS_COMMENTS                   	injected repeatedly—once every 10 analytical runs—to monitor instrument
MS:MS_COMMENTS                   	stability, enable batch effect correction, and support data normalization.
MS:MS_COMMENTS                   	Putative metabolite features were detected and grouped across all samples using
MS:MS_COMMENTS                   	the following key parameters (all other settings remained at default values):
MS:MS_COMMENTS                   	minimum peak intensity threshold of 1 × 10⁵ (area under the curve); mass
MS:MS_COMMENTS                   	tolerance of 5 ppm; retention time tolerance of 0.25 min; ionization modes
MS:MS_COMMENTS                   	limited to [M – H]⁻; and peak rating filter set to 4. Missing values were
MS:MS_COMMENTS                   	imputed using the built-in “Fill Gap” function, configured with a mass
MS:MS_COMMENTS                   	tolerance of 5 ppm and a signal-to-noise ratio threshold of 1.5. Metabolite
MS:MS_COMMENTS                   	identification was carried out through a tiered annotation strategy. Matching of
MS:MS_COMMENTS                   	both accurate mass (±5 ppm) and retention time (±0.5 min) to an in-house
MS:MS_COMMENTS                   	spectral library generated from authentic commercial standards, or spectral
MS:MS_COMMENTS                   	matching against the mzCloud database (https://www.mzcloud.org/) and mzVault
MS:MS_COMMENTS                   	database using MS/MS fragmentation data, with precursor and fragment mass
MS:MS_COMMENTS                   	tolerances of 10 ppm and a minimum match factor of 50.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	C13-1H-Cont-1	C13-1H-Cont-2	C13-1H-Cont-3	C13-1H-Cont-4	C13-1H-KO-1	C13-1H-KO-2	C13-1H-KO-3	C13-1H-KO-4	C13-2H-Cont-1	C13-2H-Cont-2	C13-2H-Cont-3	C13-2H-Cont-4	C13-2H-KO-1	C13-2H-KO-2	C13-2H-KO-3	C13-2H-KO-4	C13-4H-Cont-1	C13-4H-Cont-2	C13-4H-Cont-3	C13-4H-Cont-4	C13-4H-KO-1	C13-4H-KO-2	C13-4H-KO-3	C13-4H-KO-4	C13-8H-Cont-1	C13-8H-Cont-2	C13-8H-Cont-3	C13-8H-Cont-4	C13-8H-KO-1	C13-8H-KO-2	C13-8H-KO-3	C13-8H-KO-4	C13-24H-Cont-1	C13-24H-Cont-2	C13-24H-Cont-3	C13-24H-Cont-4	C13-24H-KO-1	C13-24H-KO-2	C13-24H-KO-3	C13-24H-KO-4
Factors	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:4H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:8H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:Wild-type | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells	Genotype:TIGAR-knockout | Treatment:13C Glc | Time:24H | Sample source:HT29 CL.16E cells
2-phosphoglyceric acid_0	967852	842537	661624	708113	323899	287487	266057	312808	263572	273885	193098	242596	102180	143445	94063	86681	120291	104970	112722	383405	50215	0	72903	76882	0	38018	470369	52704	93010	0	106665	56732	125372	176660	0	42019	0	54059	0	0
2-phosphoglyceric acid_1	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
2-phosphoglyceric acid_2	17405	26167	129067	4	70282	5	5	20095	5	4	119425	4	5	5	4	16898	4	20202	62438	3	23240	18833	30118	16692	96613	54440	65739	40414	19976	5	36109	60544	137398	30344	86467	45820	15	112955	37116	56828
2-phosphoglyceric acid_3	1795519	1514922	1398153	1485571	2764262	2289962	2001935	1865958	2115339	1975920	1640584	1694436	2264528	2117130	1807855	1865143	1971292	1694541	1421850	1277182	1655844	1526136	1369530	1373214	3598794	3446727	3796811	2761764	3075464	2329422	2543944	2304494	4988846	4290441	4223976	4216547	5147637	4217368	3799191	4122337
3-phosphoglyceric acid_0	787285	837548	521982	576876	398681	175606	0	196006	244324	151469	138036	366996	118090	81035	63409	53308	67690	67263	47143	272232	0	20100	0	108844	66123	45300	352747	77877	25316	0	65427	53767	30235	253105	61252	60519	20621	64347	0	25855
3-phosphoglyceric acid_1	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
3-phosphoglyceric acid_2	17405	26168	45407	4	26224	13314	3	20050	30196	3	15337	37371	21685	18844	3	49167	31918	9730	45013	4	33011	13703	30119	11852	80299	57811	33444	45949	16975	45555	20931	28143	41005	31886	53563	75435	97943	61435	80122	58772
3-phosphoglyceric acid_3	1313182	1702052	1287084	1311916	1810367	1402333	1413533	1590783	1666347	1591671	1612131	1489473	1785358	1437927	1606341	1470064	1491983	1378947	1419655	1509071	1239323	1273246	1293268	1652174	4530548	3696262	3456659	3989017	2341109	2035619	2206191	2723116	5221127	3895663	4963720	5151830	4249405	4150919	3797039	4768970
6-Phosphogluconic acid_0	66175	854539	35510	22426	3607070	2552412	2586524	2807725	1175677	505473	0	377830	3107053	2775710	2641967	2620444	570346	416881	312253	11033	1847931	1770682	1983161	3356244	10528	265482	540965	231391	1950769	1922240	1907014	2162148	141820	0	0	0	1086260	1115201	811703	1257062
6-Phosphogluconic acid_1	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	1	1	0	0	1501	0	0
6-Phosphogluconic acid_2	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	9162	4	0	0	0	0	0
6-Phosphogluconic acid_3	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	64357	48169	62191	0	0	0	0	0
6-Phosphogluconic acid_4	0	0	0	0	0	0	0	0	18	17	0	0	0	3	0	3	28	30	26	0	5	4	5	9	0	1	69	70	14	14	14	16	0	72316	54865	0	23	38	16	14
6-Phosphogluconic acid_5	0	0	0	0	0	0	0	0	7612	9553	80331	0	0	11618	0	0	44679	51771	16	0	2	2	44574	100892	0	1	415424	604901	195329	226759	219633	251309	367667	0	0	0	657220	712646	620474	794615
6-Phosphogluconic acid_6	0	0	0	0	0	9009	0	0	1853151	1865458	0	0	165551	148797	148757	173126	2838830	3224776	2894282	0	467826	399675	450087	838854	0	147146	6761591	6914403	1346585	1369908	1300453	1688387	7622396	0	0	9952	4047999	4502486	3830030	5171226
Dihydroxyacetone phosphate_0	46883211	47628602	44743989	46839068	7926609	12325277	10378758	11849257	1216855	6292151	7275089	6633879	7375282	3729297	7255723	5907789	186828	2847090	2007167	43837911	2177309	2823646	1568243	7264996	1663960	1293330	14991047	31706	3032864	1903927	3805533	435546	6352952	15071007	2746492	836506	6986794	3460238	2855677	4720656
Dihydroxyacetone phosphate_1	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	48	0	0	0	0	0	0	0
Dihydroxyacetone phosphate_2	0	0	0	0	4739	70398	11164	14192	0	2806	9625	3635	14183	0	23114	13748	9	420	0	46	1363	1084	893	8922	767	804	241	20	101	1622	43	226	6582	41	47	34	39446	8351	7513	88524
Dihydroxyacetone phosphate_3	191594	387538	391232	538014	7708141	28652773	21506835	21219047	317792	22050237	17977329	19142443	21262643	4109873	18809344	17030158	846711	4657875	340199	2624967	2621518	1493502	2076422	12910551	3976904	3728132	2244277	2518218	7027388	4191895	3292882	2197116	17661204	5181926	5167054	4747204	35479744	13267829	10948028	35891393
Erythrose, 4-phosphate_0	588021	0	0	826362	806100	669093	659724	657645	0	0	429461	566841	537654	530849	407572	467407	348281	387212	271071	323685	343664	276414	331331	0	277617	311822	288747	244992	222119	219175	304925	203635	321488	333947	272120	271306	240002	255476	0	204660
Erythrose, 4-phosphate_1	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
Erythrose, 4-phosphate_2	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
Erythrose, 4-phosphate_3	153051	299824	273842	125744	108384	84890	92489	102943	321632	293194	148657	147882	72940	112395	89063	53434	136764	107827	139797	110667	124552	157575	131644	267802	114393	119880	9800	50827	173785	142425	122491	145512	13731	79616	121801	66618	160222	117364	355275	153524
Erythrose, 4-phosphate_4	204002	168738	206824	159621	210321	203451	192806	164116	239197	217463	201974	205670	222753	175264	234310	198274	193208	178479	187990	166787	238682	254279	254141	226244	257746	210543	242255	218383	237837	246712	235183	249775	296096	213755	244998	233057	337877	288930	348788	311631
Fructose-1,6-bisphosphate_0	44241607	45233268	42396269	44596712	3966195	9651451	7864060	9461249	7491679	5147681	6039672	5557845	6027527	1962391	6176262	4776554	5051401	2502185	2792677	43577979	1907256	2201614	0	7012994	1661700	2437313	25979518	3813245	1483975	2477037	3522884	4023834	5432216	25066076	2153158	3085506	6776910	2997688	1940284	4539732
Fructose-1,6-bisphosphate_1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5075	0	0	0	0	0	0	0	0	0	7927	0	0	0	0	0	0	0
Fructose-1,6-bisphosphate_2	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
Fructose-1,6-bisphosphate_3	0	0	0	0	70017	24385	285691	103780	120056	168352	143391	0	145450	115250	119556	98232	92360	63417	82880	0	70687	68098	21670	7499	51995	46137	0	11738	0	0	3860	0	20	0	0	0	0	4747	17525	0
Fructose-1,6-bisphosphate_4	0	0	0	0	0	52190	0	0	9334	0	0	318	0	0	6322	0	0	0	0	46	0	0	0	0	0	0	27	0	147	214	44	269	245	26	156	212	322	186	0	44654
Fructose-1,6-bisphosphate_5	0	0	0	0	246222	615069	395919	514043	572936	496025	346029	125804	509088	0	452194	418351	447399	184257	0	0	341071	165938	91228	325528	116557	128848	0	0	305310	380334	180807	118971	250245	0	0	113086	1383817	899907	928240	1519625
Fructose-1,6-bisphosphate_6	0	106958	183006	103615	11011810	27640499	20499826	20283786	19259910	21638140	17457348	18796241	20268047	14471728	17942243	16197100	12895619	8352609	13264753	2200674	9998021	13367955	0	12335233	8009921	9239053	1356698	8782954	9518778	12424857	10803353	13801245	14687621	982933	9854636	10924572	32058004	19368914	22586356	32490657
Fructose-6-phosphate_0	2560559	3215084	2484060	2031383	1868195	1816715	1665603	1701358	1666816	1678972	1144567	1110926	1134187	1178655	1110211	1038137	587938	640681	560659	612121	705420	572731	683090	874410	334566	332919	348764	339970	450210	460786	393547	400716	486126	503244	386426	377814	433266	407602	460983	326240
Fructose-6-phosphate_1	35203	0	22775	15012	39676	20328	0	0	32686	17660	23732	13680	0	0	24444	27000	0	14462	0	25960	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Fructose-6-phosphate_2	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
Fructose-6-phosphate_3	183656	200022	125137	156569	162479	90375	163053	111954	132692	97588	85674	86782	78749	46801	43726	45796	103928	92039	59527	87107	81948	71753	45648	51406	0	0	21152	0	64375	48510	84665	40834	28728	42337	0	56286	75416	38249	46204	55784
Fructose-6-phosphate_4	0	29756	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29	40	0	13	0	0	0	0	0	0	26	0	23048	0	0	0
Fructose-6-phosphate_5	147708	170803	123218	102544	193266	167160	221637	182756	199444	241394	235008	144401	237830	212139	219161	192911	253756	209509	197875	243901	264108	281262	229182	245846	224367	240740	332451	230612	252652	295466	323375	286845	375062	426827	324827	445213	565022	465096	479388	422383
Fructose-6-phosphate_6	3722485	3454011	3131389	3102365	4779857	4454314	4230165	4037859	5270799	5031354	4496342	4207492	5812548	5317758	4852586	4967864	5866630	5347365	4845219	4720085	6690427	6391538	5723584	5312462	6615488	6136081	5647572	5763507	7232658	6886667	7372283	6469542	9074542	8421197	7917192	7495342	11836959	10517029	9689021	9478318
Glucose 6-phosphate_0	6393836	6070086	5646428	5408966	5457963	5339517	4935614	4586162	5164078	4958361	4734238	4424164	4741407	4432364	3929476	3823719	4715453	4775009	4373177	4216235	3851969	3861962	3824826	3296645	4331433	3767961	3783571	3658256	3875466	3634490	3275045	3194729	4157868	3967422	3797270	3657791	4368903	4204663	4138536	4052869
Glucose 6-phosphate_1	35197	0	152330	23800	0	0	0	0	0	0	22067	0	0	0	20741	17141	0	14463	0	0	41744	0	0	0	0	20777	0	35646	0	0	25514	0	14047	20009	0	16805	20429	0	58555	11310
Glucose 6-phosphate_2	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
Glucose 6-phosphate_3	407033	401730	346313	417033	314831	306284	296345	329523	385295	307060	326139	313280	230613	226640	198703	206479	337869	277792	302225	289574	314103	291922	281582	235604	180815	156343	163240	139893	264209	205791	159594	207395	82534	81142	111986	117411	262592	219891	229448	236881
Glucose 6-phosphate_4	62141	32983	46016	44906	51356	29698	44869	45140	47900	60479	37160	59939	37537	12951	34380	17338	49798	57792	46935	41036	50916	63699	59053	50085	10775	17092	18004	7805	31907	52377	5438	18325	21351	0	0	9093	47859	28458	28500	60019
Glucose 6-phosphate_5	313686	284612	259057	290886	450790	407601	372307	375446	460283	475198	396238	385811	443683	461465	371336	401382	483009	482751	435856	499084	566102	582399	592807	467485	593695	500522	559393	507996	664214	644285	556276	537711	575120	511925	507539	560587	832606	819626	849674	742112
Glucose 6-phosphate_6	5704465	5723211	5342853	5379072	8410687	8229234	7776540	7293957	9211912	8828485	8602754	7731861	9401057	8762359	8288145	7847785	9656527	9225974	8827245	9202633	12255252	12411412	12008550	10106528	12604990	11089205	11754257	10864420	13812462	13333056	11338515	11124049	11636206	11199685	10773985	10642897	17421486	16319189	16286370	15919224
Lactic acid_0	78	77	2	947794784	868844162	777190214	819170678	632545810	643408824	589200385	692923369	612785750	462990539	472980438	446573482	355892884	330079209	328345197	337390437	509401043	357737034	367511181	348315705	302573643	373999956	409463901	400734783	526284257	275563158	267736451	295544154	215699556	150490324	123013189	150547598	217860278	180222957	157363838	167081122	161228981
Lactic acid_1	0	0	0	0	4201516	766065	4451682	364008	2823837	1787057	1071523	4608910	1773184	1335357	790390	2128112	2192193	663545	1726466	1952424	3408521	4294787	2486634	1551403	1736569	4127935	3098300	0	2268409	879713	1745941	1226051	2791746	1394361	1531934	3449581	2520993	3356199	2716192	3494583
Lactic acid_2	0	0	0	4561778	7084909	6344776	6919941	4862346	5878053	5899008	6112245	6956001	9983534	7418819	7563727	6273639	7477293	6893375	6529785	10105124	16669056	16374491	14712657	12481404	7806161	9259863	9003069	10054525	16942576	14667071	17689394	11177368	19183632	13116723	15945315	28941361	31428374	29157274	27586005	27802979
Lactic acid_3	12	12	0	130943949	264073044	235760463	244483425	197107856	194871016	184853311	195066362	219925793	331612033	276990992	264262984	200490990	233223345	215215151	218188742	351328038	517985890	507873563	512223764	429978336	262502285	308921139	304197022	354861821	549442105	535054732	643275853	439680969	597034189	538038301	590733893	977794811	1088664909	993548503	1064787482	1027224575
Phosphoenolpyruvic acid_0	84828	73744	64954	60770	0	0	0	25796	0	0	19835	10283	10306	0	7329	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
Phosphoenolpyruvic acid_1	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
Phosphoenolpyruvic acid_2	1	0	0	0	1	1	1	1	30191	0	0	0	1	362	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	302	1	1	2	2	2	1	1
Phosphoenolpyruvic acid_3	458102	329301	12520	264715	513325	420832	376489	301102	0	222787	0	221970	416245	447351	330191	289310	414204	353865	360439	304370	301564	345523	254850	275975	562651	527437	471114	475219	338921	386406	304843	365502	841942	657292	570028	899895	853076	782671	686650	578886
Pyruvic acid_0	4461667	2224347	3745344	6059557	3250524	1165353	2251788	2434690	3853919	4410437	3086472	2037306	671977	847879	946321	1291794	543540	729747	546447	1474193	756771	747318	901491	1133730	1326339	1471639	4640172	1719415	708709	496560	1677534	448936	909181	2009712	864098	1022933	1419266	640771	1197030	623433
Pyruvic acid_1	36091	0	71104	0	0	25059	0	0	0	0	0	39488	0	29035	0	0	0	0	45211	47530	0	67814	19376	26217	0	0	0	17018	0	0	0	63905	0	0	26883	24239	0	32645	0	0
Pyruvic acid_2	0	0	0	0	43024	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30885	0	0	0	0	38020	0	32493	43059	45664	0	34474	0
Pyruvic acid_3	1845153	1443706	2121719	2122438	3070956	2451361	2749630	2687976	954788	1168482	1208505	765719	2226373	2842696	2643177	2701286	1094944	949708	839165	1066219	1459387	2213229	829601	1971246	2183669	2070357	2001787	2175665	3307222	2493149	3498954	2183923	2854035	3383332	2208692	2224784	4553729	3624231	4193192	2424226
Ribose 5-phosphate_0	2808960	2644085	2541709	2397366	2043714	1697514	2578144	1443429	1146693	175526	112545	88572	810230	761155	817068	428644	624049	472062	543595	1028079	649123	558822	515646	616194	296894	318420	501494	280275	206187	233805	239546	217885	125447	215861	186081	218607	152993	154197	66506	76515
Ribose 5-phosphate_1	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
Ribose 5-phosphate_2	0	0	0	0	54743	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
Ribose 5-phosphate_3	0	0	0	0	52681	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
Ribose 5-phosphate_4	4	4	3	4	0	6	4	5	4	4	3	3	4	4	4	5	6	5	5	4	7	7	7	7	8	8	7	7	9	7	8	7	10	9	9	10	15	13	13	37867
Ribose 5-phosphate_5	1185547	1040000	904533	1268003	1229323	1253042	1254608	1200764	972184	1272907	868715	874694	1394585	1145423	1163200	1113091	1406173	1284052	1275283	1116129	1669350	1645154	1654420	1618737	2206967	2347291	1937150	2032507	2928053	2188433	2389294	1973604	3148372	2733742	2677970	3065195	4684725	4090840	3305657	3570938
Sedoheptulose 7-phosphate_0	201978	184413	187826	13588	158178	0	134029	125368	8179	87731	86280	70048	0	74315	66249	54989	0	0	0	0	0	0	0	10572	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Sedoheptulose 7-phosphate_1	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
Sedoheptulose 7-phosphate_2	0	0	7777	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Sedoheptulose 7-phosphate_3	81084	74654	66130	62748	38829	26499	35023	15346	13829	25721	0	21584	0	0	0	0	0	0	12062	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Sedoheptulose 7-phosphate_4	133251	126229	116268	113562	71529	80578	64808	77197	98528	76077	84556	84070	57849	45569	46438	49466	0	49133	20686	43338	36435	49915	44681	22774	19764	0	0	0	45907	0	35331	29850	0	0	0	0	19317	0	0	23567
Sedoheptulose 7-phosphate_5	18783	28581	40180	22879	28972	22027	27445	12767	10590	11937	0	9314	12145	0	0	0	0	11741	0	0	0	0	0	14890	0	13	12	12	16303	9	0	0	14	13	12	11	0	20	20	0
Sedoheptulose 7-phosphate_6	117422	85079	111716	79051	105055	92861	97045	71834	133722	96399	92391	103578	103509	98006	85278	82475	0	73650	68368	63447	95246	119257	96314	96585	40767	63861	73609	49472	102291	105443	90075	84630	74661	62085	47294	54500	113555	114859	129239	112898
Sedoheptulose 7-phosphate_7	963322	910199	790674	785416	1315925	1223540	1113214	1094140	1538676	1483014	1366106	1327794	1419475	1319889	1207036	1154889	0	1014009	1041144	989855	1661658	1618284	1531584	1508840	1316826	1346698	1226042	1252251	1708274	1690049	1635792	1632564	1438053	1397499	1258111	1158735	2352308	2058752	2052586	1978120
Xylulose 5-phosphate_0	4145456	3887111	3402247	3351205	4062123	3659030	3387283	3354480	1840852	1604130	1767258	1721040	1587682	1525400	945691	1344322	189261	98238	165365	537336	183578	239204	216501	139545	52404	14288	175838	33105	29963	14044	43113	30133	1163669	1657136	925150	1124443	0	0	0	0
Xylulose 5-phosphate_1	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
Xylulose 5-phosphate_2	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
Xylulose 5-phosphate_3	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
Xylulose 5-phosphate_4	0	0	0	0	0	0	0	0	2	0	2	2	0	0	1	0	0	1	1	1	1	0	1	1	0	1	1	2	1	1	1	1	7	7	5	6	7	14270	6	6
Xylulose 5-phosphate_5	140037	136493	80689	307300	258572	230741	207410	223792	505696	127175	373363	402214	145999	175306	279297	217496	98982	167650	223611	190048	232066	140066	189619	223852	106589	481853	379978	480525	416556	362551	448264	306914	2183393	1668657	1753590	2039778	2204039	2176741	1965921	1845456
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Standardized Name	formula	m/z ratio	retention index	PubChem ID	HMDB ID	KEGG ID	ChEBI ID	InChI Key	SMILES	Classification Category
2-phosphoglyceric acid_0	2-phosphoglyceric acid	C3 H7 O7 P	184.9857	6.23	59	HMDB0000362		24344	LCTONWCANYUPML-UHFFFAOYSA-N	OCC(OP(O)(O)=O)C(O)=O	Organic oxygen compounds
2-phosphoglyceric acid_1	2-phosphoglyceric acid		185.9890	6.23
2-phosphoglyceric acid_2	2-phosphoglyceric acid		186.9923	6.23
2-phosphoglyceric acid_3	2-phosphoglyceric acid		187.9956	6.23
3-phosphoglyceric acid_0	3-phosphoglyceric acid	C3 H7 O7 P	184.9857	6.35	724	HMDB0000807	C00597	17050	KTVPXOYAKDPRHY-AIHAYLRMSA-N	OC(COP(O)(O)=O)C(O)=O	Organic oxygen compounds
3-phosphoglyceric acid_1	3-phosphoglyceric acid		185.9890	6.35
3-phosphoglyceric acid_2	3-phosphoglyceric acid		186.9923	6.35
3-phosphoglyceric acid_3	3-phosphoglyceric acid		187.9956	6.35
6-Phosphogluconic acid_0	6-Phosphogluconic acid	C6 H13 O10 P	275.0173	6.37	91493	HMDB0001316	C00345	48928	GNGACRATGGDKBX-UHFFFAOYSA-N	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	Organic oxygen compounds
6-Phosphogluconic acid_1	6-Phosphogluconic acid		276.0206	6.37
6-Phosphogluconic acid_2	6-Phosphogluconic acid		277.0239	6.37
6-Phosphogluconic acid_3	6-Phosphogluconic acid		278.0272	6.37
6-Phosphogluconic acid_4	6-Phosphogluconic acid		279.0305	6.37
6-Phosphogluconic acid_5	6-Phosphogluconic acid		280.0338	6.37
6-Phosphogluconic acid_6	6-Phosphogluconic acid		281.0371	6.37
Dihydroxyacetone phosphate_0	Dihydroxyacetone phosphate	C3 H7 O6 P	168.9908	5.45	668	HMDB0001473	C00111	16108	CBIDVWSRUUODHL-OVHBTUCOSA-N	OCC(=O)COP(O)(O)=O	Organic oxygen compounds
Dihydroxyacetone phosphate_1	Dihydroxyacetone phosphate		169.9941	5.45
Dihydroxyacetone phosphate_2	Dihydroxyacetone phosphate		170.9974	5.45
Dihydroxyacetone phosphate_3	Dihydroxyacetone phosphate		172.0007	5.44
Erythrose, 4-phosphate_0	Erythrose, 4-phosphate	C4 H9 O7 P	199.0014	3.91	122357	HMDB0001321	C00279	48153	FNZLKVNUWIIPSJ-RFZPGFLSSA-N	O[C@H](COP(O)(O)=O)[C@@H](O)C=O	Organic oxygen compounds
Erythrose, 4-phosphate_1	Erythrose, 4-phosphate		200.0047	3.91
Erythrose, 4-phosphate_2	Erythrose, 4-phosphate		201.0080	3.91
Erythrose, 4-phosphate_3	Erythrose, 4-phosphate		202.0113	3.91
Erythrose, 4-phosphate_4	Erythrose, 4-phosphate		203.0146	3.91
Fructose-1,6-bisphosphate_0	Fructose-1,6-bisphosphate	C6 H14 O12 P2	338.9887	5.68	10267	HMDB0001058	C05378	78682	RNBGYGVWRKECFJ-ARQDHWQXSA-N	O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	Organic oxygen compounds
Fructose-1,6-bisphosphate_1	Fructose-1,6-bisphosphate		339.9920	5.68
Fructose-1,6-bisphosphate_2	Fructose-1,6-bisphosphate		340.9953	5.68
Fructose-1,6-bisphosphate_3	Fructose-1,6-bisphosphate		341.9986	5.68
Fructose-1,6-bisphosphate_4	Fructose-1,6-bisphosphate		343.0019	5.68
Fructose-1,6-bisphosphate_5	Fructose-1,6-bisphosphate		344.0052	5.68
Fructose-1,6-bisphosphate_6	Fructose-1,6-bisphosphate		345.0085	5.68
Fructose-6-phosphate_0	Fructose-6-phosphate	C6 H13 O9 P	259.0224	5.85	69507	HMDB0000124	"C00085	"	15946	OSJPPGNTCRNQQC-UHFFFAOYSA-N	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	Organic oxygen compounds
Fructose-6-phosphate_1	Fructose-6-phosphate		260.0257	5.85
Fructose-6-phosphate_2	Fructose-6-phosphate		261.0290	5.85
Fructose-6-phosphate_3	Fructose-6-phosphate		262.0323	5.85
Fructose-6-phosphate_4	Fructose-6-phosphate		263.0356	5.85
Fructose-6-phosphate_5	Fructose-6-phosphate		264.0389	5.85
Fructose-6-phosphate_6	Fructose-6-phosphate		265.0422	5.85
Glucose 6-phosphate_0	Glucose 6-phosphate	C6 H13 O9 P	259.0224	6.12	5958	HMDB0001401	C00092	4170	DTBNBXWJWCWCIK-UHFFFAOYSA-N	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	Organic oxygen compounds
Glucose 6-phosphate_1	Glucose 6-phosphate		260.0257	6.12
Glucose 6-phosphate_2	Glucose 6-phosphate		261.0290	6.12
Glucose 6-phosphate_3	Glucose 6-phosphate		262.0323	6.12
Glucose 6-phosphate_4	Glucose 6-phosphate		263.0356	6.12
Glucose 6-phosphate_5	Glucose 6-phosphate		264.0389	6.12
Glucose 6-phosphate_6	Glucose 6-phosphate		265.0422	6.12
Lactic acid_0	Lactic acid	C3 H6 O3	89.0244	2.85	107689	HMDB0000190	C00186	422	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C[C@H](O)C(O)=O	Organic acids and derivatives
Lactic acid_1	Lactic acid		90.0277	2.85
Lactic acid_2	Lactic acid		91.0311	2.85
Lactic acid_3	Lactic acid		92.0344	2.85
Phosphoenolpyruvic acid_0	Phosphoenolpyruvic acid	C3 H5 O6 P	166.9751	6.71	1005	HMDB0000263	C00074	44897	LXJXRIRHZLFYRP-VKHMYHEASA-N	OC(=O)C(=C)OP(O)(O)=O	Organic acids and derivatives
Phosphoenolpyruvic acid_1	Phosphoenolpyruvic acid		167.9784	6.71
Phosphoenolpyruvic acid_2	Phosphoenolpyruvic acid		168.9817	6.71
Phosphoenolpyruvic acid_3	Phosphoenolpyruvic acid		169.9850	6.71
Pyruvic acid_0	Pyruvic acid	C3 H4 O3	87.0087	4.79	1060	HMDB0000243	C00022	32816	NBSCHQHZLSJFNQ-GASJEMHNSA-N	CC(=O)C(O)=O	Organic acids and derivatives
Pyruvic acid_1	Pyruvic acid		88.0120	4.79
Pyruvic acid_2	Pyruvic acid		89.0153	4.79
Pyruvic acid_3	Pyruvic acid		90.0186	4.79
Ribose 5-phosphate_0	Ribose 5-phosphate	C5 H11 O8 P	229.0118	5.75	440101	HMDB0001548	C00117	18189	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	Organic oxygen compounds
Ribose 5-phosphate_1	Ribose 5-phosphate		230.0151	5.75
Ribose 5-phosphate_2	Ribose 5-phosphate		231.0184	5.75
Ribose 5-phosphate_3	Ribose 5-phosphate		232.0217	5.75
Ribose 5-phosphate_4	Ribose 5-phosphate		233.0250	5.75
Ribose 5-phosphate_5	Ribose 5-phosphate		234.0283	5.75
Sedoheptulose 7-phosphate_0	Sedoheptulose 7-phosphate	C7 H15 O10 P	289.0330	5.94	92042786	HMDB0001068	C05382	133983	GXIURPTVHJPJLF-UHFFFAOYSA-N	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	Organic oxygen compounds
Sedoheptulose 7-phosphate_1	Sedoheptulose 7-phosphate		290.0363	5.94
Sedoheptulose 7-phosphate_2	Sedoheptulose 7-phosphate		291.0396	5.94
Sedoheptulose 7-phosphate_3	Sedoheptulose 7-phosphate		292.0429	5.94
Sedoheptulose 7-phosphate_4	Sedoheptulose 7-phosphate		293.0462	5.94
Sedoheptulose 7-phosphate_5	Sedoheptulose 7-phosphate		294.0495	5.94
Sedoheptulose 7-phosphate_6	Sedoheptulose 7-phosphate		295.0528	5.94
Sedoheptulose 7-phosphate_7	Sedoheptulose 7-phosphate		296.0561	5.94
Xylulose 5-phosphate_0	Xylulose 5-phosphate	C5 H11 O8 P	229.0118	5.59	439190	HMDB0000868	C00231	16332	JVTAAEKCZFNVCJ-REOHCLBHSA-N	OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O	Organic oxygen compounds
Xylulose 5-phosphate_1	Xylulose 5-phosphate		230.0151	5.59
Xylulose 5-phosphate_2	Xylulose 5-phosphate		231.0184	5.59
Xylulose 5-phosphate_3	Xylulose 5-phosphate		232.0217	5.59
Xylulose 5-phosphate_4	Xylulose 5-phosphate		233.0250	5.59
Xylulose 5-phosphate_5	Xylulose 5-phosphate		234.0283	5.59
METABOLITES_END
#END