#METABOLOMICS WORKBENCH Anderson222_20251028_110231 DATATRACK_ID:6608 STUDY_ID:ST004440 ANALYSIS_ID:AN007435 PROJECT_ID:PR002804
VERSION             	1
CREATED_ON             	December 15, 2025, 11:48 am
#PROJECT
PR:PROJECT_TITLE                 	The Nicotinamide Salvage Pathway is a Unique Metabolic target in High-Risk MDS
PR:PROJECT_TITLE                 	Stem Cells
PR:PROJECT_TYPE                  	Primary Research Article
PR:PROJECT_SUMMARY               	High-risk myelodysplastic syndrome (HR-MDS) is an incurable malignant clonal
PR:PROJECT_SUMMARY               	disorder originating in the hematopoietic stem and progenitor cells (HSPC). The
PR:PROJECT_SUMMARY               	current standard of care for HR-MDS patients is hypomethylating agents, like
PR:PROJECT_SUMMARY               	azacitidine; however, the response rate is poor, usually with remission of less
PR:PROJECT_SUMMARY               	than two years. Thus, to improve HR-MDS patient outcomes, an unmet clinical
PR:PROJECT_SUMMARY               	need, it is essential to identify better therapeutic targets by exploring
PR:PROJECT_SUMMARY               	vulnerabilities of HR-MDS HSPCs. We have previously demonstrated that inhibiting
PR:PROJECT_SUMMARY               	protein synthesis is a vulnerability for HR-MDS. Subsequently, we identified
PR:PROJECT_SUMMARY               	that HR-MDS HSPCs have a significant upregulation of metabolic proteins required
PR:PROJECT_SUMMARY               	for glycolysis, TCA cycle and oxidative phosphorylation. Consistently, we see
PR:PROJECT_SUMMARY               	reduced glycolytic and TCA cycle metabolites, but an increased oxygen
PR:PROJECT_SUMMARY               	consumption rate in HR-MDS HSPCs compared to healthy, suggesting an increased
PR:PROJECT_SUMMARY               	metabolic rate. Most of the enriched proteins in HR-MDS either use NAD for
PR:PROJECT_SUMMARY               	energy production, maintain NAD(H) redox balance or use NAD as a cofactor for
PR:PROJECT_SUMMARY               	their function. Therefore, we inhibited NAMPT, the rate-limiting enzyme in the
PR:PROJECT_SUMMARY               	nicotinamide salvage pathway of NAD anabolism, using small molecule inhibitors
PR:PROJECT_SUMMARY               	and genetic approaches. NAMPT inhibition significantly decreased NAD levels,
PR:PROJECT_SUMMARY               	reducing the oxygen consuming capacity of HR-MDS-HSPCs compared to normal.
PR:PROJECT_SUMMARY               	Consequently, to compensate, HR-MDS HSPCs, upon NAMPT inhibition positively
PR:PROJECT_SUMMARY               	enriched metabolic proteins associated with amino acid metabolism, lipid
PR:PROJECT_SUMMARY               	metabolism, and the citric acid cycle increasing carbon flux into the
PR:PROJECT_SUMMARY               	aspartate-malate shuttle and the pentose phosphate pathway, while reducing flux
PR:PROJECT_SUMMARY               	through glycolysis and citric acid cycle. Finally, from a functional
PR:PROJECT_SUMMARY               	perspective, NAMPT significantly impaired self-renewal and colony forming
PR:PROJECT_SUMMARY               	potential of HR-MDS HSPCs compared to normal. Importantly, we observed increased
PR:PROJECT_SUMMARY               	cell death of HR-MDS HSPCs compared to normal in both in vitro cultures and in
PR:PROJECT_SUMMARY               	vivo xenograft studies, indicating NAMPT as a tractable target for therapeutic
PR:PROJECT_SUMMARY               	inhibition in HR- MDS patients. Collectively, our data suggest that NAMPT is
PR:PROJECT_SUMMARY               	uniquely required for the function and survival of HR-MDS HSPCs compared to
PR:PROJECT_SUMMARY               	normal and thus can serve as a promising therapeutic target.
PR:INSTITUTE                     	University of Colorado School of Medicine
PR:DEPARTMENT                    	Hematology
PR:LABORATORY                    	Jordan / Pietras
PR:LAST_NAME                     	Anderson
PR:FIRST_NAME                    	Colin
PR:ADDRESS                       	12801 East 17th Avenue, Aurora, CO 80045
PR:EMAIL                         	Colin.c.anderson@cuanschutz.edu
PR:PHONE                         	303-724-3339
PR:FUNDING_SOURCE                	NIH
PR:CONTRIBUTORS                  	Sweta B. Patel, Daniel Moskop, Steven Moriera, Stephanie Gipson, Colin C.
PR:CONTRIBUTORS                  	Anderson, Alexendra Crook, Maxwell McCabe, Daniel Stephenson, Hannah E. Terry,
PR:CONTRIBUTORS                  	Andrew Kent, Tracy Young, Anna Krug, Caitlin Price, Monica Ransom, Regan Miller,
PR:CONTRIBUTORS                  	Ana Vujovic, Mohammad Minhajuddin, Mark J. Althoff, The CUIJBP Consortium,
PR:CONTRIBUTORS                  	Anthony Saviola, Brett M. Stevens, Robert S. Welner, Ekaterina L. Andrianova,
PR:CONTRIBUTORS                  	Andrei V. Gudkov, Travis Nemkov, Angelo D’Alessandro, Austin E. Gillen, Craig
PR:CONTRIBUTORS                  	T. Jordan*, Eric M. Pietras*
#STUDY
ST:STUDY_TITLE                   	Glutamine and Glucose stable-isotope tracing in NAMPT Inhibition
ST:STUDY_TYPE                    	SIL Tracing Metabolomics by HPLC/MS
ST:STUDY_SUMMARY                 	Using cell media-supplemented heavy carbon-labeled glucose and glutamine,
ST:STUDY_SUMMARY                 	samples (N=4 per group) were collected at baseline and 3 hours (glucose) or 12
ST:STUDY_SUMMARY                 	hours (glutamine) after OT82 or DMSO exposure. We observed major shifts in
ST:STUDY_SUMMARY                 	metabolic intermediates across multiple pathways with OT82 treatment including
ST:STUDY_SUMMARY                 	TCA cycle and glycolysis.
ST:INSTITUTE                     	University of Colorado School of Medicine
ST:DEPARTMENT                    	Hematology
ST:LABORATORY                    	Jordan / Pietras
ST:LAST_NAME                     	Anderson
ST:FIRST_NAME                    	Colin
ST:ADDRESS                       	13001 East 17th Place
ST:EMAIL                         	Colin.c.anderson@cuanschutz.edu
ST:PHONE                         	303-724-3339
#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           	-	CA24_52-1	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=29; Injection order=5; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-1_r29-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-1_r5+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-2	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=13; Injection order=13; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-2_r13-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-2_r13+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-3	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=19; Injection order=8; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-3_r19-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-3_r8+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-4	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=11; Injection order=2; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-4_r11-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-4_r2+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-5	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=6; Injection order=15; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-5_r6-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-5_r15+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-6	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=25; Injection order=7; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-6_r25-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-6_r7+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-7	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=1; Injection order=1; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-7_r1-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-7_r1+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-8	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Tracer=GLUT; Injection order=3; Injection order=25; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-8_r3-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-8_r25+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-17	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=7; Injection order=3; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-17_r7-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-17_r3+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-18	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=15; Injection order=22; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-18_r15-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-18_r22+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-19	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=2; Injection order=29; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-19_r2-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-19_r29+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-20	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=9; Injection order=18; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-20_r9-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-20_r18+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-21	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=30; Injection order=21; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-21_r30-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-21_r21+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-22	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=8; Injection order=19; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-22_r8-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-22_r19+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-23	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=20; Injection order=31; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-23_r20-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-23_r31+.raw
SUBJECT_SAMPLE_FACTORS           	-	CA24_52-24	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Tracer=GLUC; Injection order=18; Injection order=27; RAW_FILE_NAME(Raw data file name NEG)=CA24_52-24_r18-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_52-24_r27+.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted by gentle centrifugation and media was removed. The cells
CO:COLLECTION_SUMMARY            	were washed several times with PBS before finally being pelleted. The remaining
CO:COLLECTION_SUMMARY            	PBS was aspirated and the cell pellet was flash frozen in liquid nitrogen and
CO:COLLECTION_SUMMARY            	stored at -80C.
CO:SAMPLE_TYPE                   	Stem cells
#TREATMENT
TR:TREATMENT_SUMMARY             	500,000 MDS-L cells were treated with DMSO and 100nM OT82 for 24h. At the final
TR:TREATMENT_SUMMARY             	3h and 12h, 2.5mM heavy labeled glucose (13C6; Cambridge Isotope Laboratories,
TR:TREATMENT_SUMMARY             	CLM-1396-1) and 0.5mM heavy labeled glutamine (13C6,15N2; Cambridge Isotope
TR:TREATMENT_SUMMARY             	Laboratories, CNLM-1275-H-0.1) were spiked into the culture respectively.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were extracted to a final concentration of 2E06 per mL of cold
SP:SAMPLEPREP_SUMMARY            	MeOH:ACN:H2O (5:3:2, v:v:v). Samples were then vortexed at 4 °C for 30 minutes.
SP:SAMPLEPREP_SUMMARY            	Following vortexing, samples were centrifuged at 12700 RPM for 10 minutes at 4
SP:SAMPLEPREP_SUMMARY            	°C and supernatant was transferred to a new autosampler vial for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	5 Min Negative: After sample randomization, 10 μL of extracts were injected
CH:CHROMATOGRAPHY_SUMMARY        	into a Thermo Vanquish UHPLC system (San Jose, CA, USA) and resolved on a Waters
CH:CHROMATOGRAPHY_SUMMARY        	Acquity BEH C18 column (2.1 x 100 mm, 1.7 um) at 450 μL/min using a 5 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient in negative and positive modes (separate runs). The negative polarity
CH:CHROMATOGRAPHY_SUMMARY        	gradient utilized mobile phases: A = water, 10 mM ammonium acetate; B = 50%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile, 50% methanol, 10 mM ammonium acetate. Solvent gradient: 0-0.5 min
CH:CHROMATOGRAPHY_SUMMARY        	0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min 100-0% B,
CH:CHROMATOGRAPHY_SUMMARY        	3-5 min hold at 0% B.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1 mm, 1.7 μm)
CH:SOLVENT_A                     	100% Water; 10 mM Ammonium acetate
CH:SOLVENT_B                     	50% Acetonitrile/50% Methanol; 10 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 μL/min
CH:COLUMN_TEMPERATURE            	45°C
#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                   	Following data acquisition, .raw files were converted to .mzXML using
MS:MS_COMMENTS                   	RawConverter. Metabolites were then annotated based on intact mass, 13C natural
MS:MS_COMMENTS                   	isotope pattern and retention times in conjunction with the KEGG database and an
MS:MS_COMMENTS                   	in-house standard library. Peaks were integrated using El-Maven (Elucidata).
MS:MS_COMMENTS                   	Quality control was assessed as using technical replicates run at the beginning,
MS:MS_COMMENTS                   	end, and middle of each sequence as previously described.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	A.U.
MS_METABOLITE_DATA_START
Samples	CA24_52-1	CA24_52-2	CA24_52-3	CA24_52-4	CA24_52-5	CA24_52-6	CA24_52-7	CA24_52-8	CA24_52-17	CA24_52-18	CA24_52-19	CA24_52-20	CA24_52-21	CA24_52-22	CA24_52-23	CA24_52-24
Factors	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:12H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:12H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Treatment:DMSO | Timepoint:3H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells	Treatment:OT | Timepoint:3H | Sample source:MDS-L Cells
L-aspartate	1229568.62	1339619.38	1656103.38	1485726	3481444.75	3298733.25	3554246.75	3209804.25	2062334.62	1933966	2271409.75	2161049.75	3971847.75	4475245	4371349	3693103.25
L-histidine	863617	880740.25	994377.81	920676.19	1039729.44	892310.94	1057587.88	1059876.5	1247660.38	1166702.38	1333849.38	1026655.56	1036578.69	1082464.88	1183578.12	1168361.88
L-cystine	46366.26	43393.22	66250.07	67489.98	58566.59	33751.64	43266	50538.65	80166.66	84118.91	126405.16	64048.32	12535.99	55798.91	23182.03	26597.73
ATP	1518394.62	1406997.62	1257761.75	1267948.62	487794.41	320394.91	461887.91	450573.25	1239075.62	1113060.25	1082481.88	1082497.12	302037.69	305750	336426.81	314798.16
ATP 15N1	112953.15	100609.19	80535.71	105042.9	45250.16	15973.6	41721.57	48148.13	137850.95	122579.79	143895.19	130830.6	45444.85	25583.7	20162.61	30543.78
ADP	3010776.75	2347058.75	1995511	2214746.75	1945852	1930011.5	1946308.38	2350382	2256661.5	2745515.25	1893816	2520351.25	1816103.62	1923674.38	1967532.5	2270818.5
GTP	154768.7	166738.2	176989.3	121375.82	36275.52	51447.23	18537.42	34928.35	149530.2	150292.02	152425.03	107217.88	48083.21	21391.35	38054.88	50594.21
GDP	123742.6	108258.19	90643.31	90895.54	62501.01	67690.44	42104.72	49107.32	61316.18	85454.48	63808.29	84076.23	45838.2	8322.67	30095.93	76444.63
GMP	39804.66	62213.03	73958.49	62107.44	112300.03	71339.88	101774.57	102252.97	71575.13	95030.52	81459.2	82824.16	90456.87	88112.16	115022.47	151298.33
CTP	182611.17	155632.67	189412.05	145137.64	60741.59	87647.45	88662.07	60486.14	338586.69	363319.09	366216.91	318105.34	106490.12	81187.32	94881.46	83614.82
CDP	92127.9	106634.35	94822.29	88360.98	96034.38	101498.79	81677.32	107580.41	222290.05	219683.67	207542.3	237301.81	114914.8	116835.34	164387.7	147144.83
dCMP	6656.79	15845.07	14510.08	10593.68	16231.36	21462.83	13783.16	13273.48	13934.08	19510.79	15293.14	14997.92	17682.65	19207	15470.93	21468.21
Cytidine	5214046.5	3824125.75	3921710	3117249.25	2419859.25	2062757	1756382	2275205.75	3589348.75	3171313.25	2429625.75	3267642.75	1827823.88	1823994.62	2200994	2592463.75
dTMP	44439.31	53745.34	57574.97	50815.01	18448.38	16150.86	25524.26	8614.58	55794.55	57167.98	41919	37342.45	6593.19	26005.58	24530.4	26620.26
Thymidine	108670.51	77348.27	89211.84	78095.21	75666.04	64021.46	54047.31	69599.24	95335.31	71324.16	81722.01	83599.42	46896.03	55830.19	62368.48	91833.63
UTP	474540.97	432175.75	451017.25	377385.28	192377.33	209337.31	168863.55	177714.92	756332.31	867784.31	830826.25	749231.31	238510.88	223551.06	252911.38	237585.88
UDP	2560677.75	2335843.75	2492528	2692466.75	1617640.12	3369752	1271333.62	1439042.62	2175993.25	2661435.25	1582667	2263149	3564191.25	2327265.25	3282726.75	2989083.25
UMP	9701.89	36123.29	34680.93	57865.93	97065.65	79841.54	99142.35	125810.65	91168.81	108994.66	83265.37	85463.06	97192.01	106412.97	125838.66	135047.95
Uracil	36594.96	37631.77	42613.39	45103.42	23813.58	24266.24	22174.22	24072.17	29854.82	36314.04	34942.24	25852.66	9736.17	21161.58	38578.9	10931.26
IMP	108738.1	128258.55	90006.76	99677.1	112438.01	107345.19	140531.88	150598.77	169227.52	138464.75	148645.33	138789.61	117067.41	78502.06	88642.16	88195.12
Inosine	45572.2	75135.08	62143.52	79976.34	92163.12	111243.72	133408.72	57976.17	140466.81	84422.4	107823.3	78599.91	119336.25	192506.62	113467.85	102420.48
Hypoxanthine	638611.19	1041774	964864.69	1572216.12	482155.59	516466.66	491656.38	544250.88	1932807	1046904	2172913	1574060.5	769375.25	1001503.44	736681.31	484282.12
Xanthine	56603.18	59795.97	48652.86	166179.94	14461.09	8763.31	9012.07	14839.49	37562.38	32664.6	31043.38	47111.23	0	5036.82	11017.58	8107.13
Allantoate	903500.06	1263432.38	1401961.38	2065322	2151398.75	2270636.5	2720188	2572483.25	2873827.75	1811825.62	3439919.25	2804287.25	2958372.25	4171350.75	2586499.25	1805917.38
(S)(+)-Allantoin	30944.18	41294.78	26506.28	24309.71	22150.6	22408.36	7461.77	23057.18	41561.21	42468.63	25000.77	42933.59	26889.75	25212.38	49472.45	31168.61
Urate	54201.42	53705.36	53621.59	71652.59	17865.86	24858.72	13631.52	27475.57	57720.98	68829.45	58264.12	56083.18	20879.98	25479.71	36736.19	26116.15
5'-Phosphoribosyl-N-formylglycinamide	0	0	3409.77	0	50276.25	49417.94	68563.13	48711.84	47534.31	50347.07	36555.24	51606.91	129695.09	156439.55	169500.45	150896.39
5-6-Dihydrothymine	125151.34	100262.09	93490.95	89720.98	171753.39	142281.39	136115.27	160763.08	109774.32	121243.88	123858.84	129838.02	108093.54	106452.49	137441.91	168373.19
Pyridoxal	27324.21	26209.87	46126.75	33438.48	46235.47	41528.27	42992.39	21940.11	36921.45	39400.1	42891.81	35112.49	37655.49	52138.17	32184.14	48228.94
4-Pyridoxate	105457.4	151387.05	174075.75	176393.14	159005.56	121667.8	228186.19	163910.78	245052.92	286049.34	400650.88	307648.28	152817.8	270199.47	195651.88	186426.7
Adenylosuccinic acid	14404.78	7488.86	20950.12	29842.16	41724.71	28134.38	31772.62	37650.95	32120.06	31917.53	13664.68	12676.18	41293.61	42473	50325.08	65030.39
UDP-glucose	1014450.31	1004736.19	1052515.5	799994.25	585052.75	404021.78	520660.59	522039.91	1246313	1135144.38	1110478.62	1162385.62	358979.34	506380	487834.59	439270.12
ADP-D-ribose	985580.44	734100.56	808025.81	618547.19	8243	6823.76	4853.49	4849.77	769350.81	862738.19	844949.69	734010.06	8713.84	0	7925.07	0
Flavin mononucleotide	0	0	1823.72	2016.48	1989.33	0	1292.67	3403.12	2271.97	4613.27	3961.75	2265.89	2257.49	2369.65	6892.11	2952.55
NAD+	223778.75	220331	197356.95	272640.84	0	0	0	0	168665.88	228882.23	171479.55	187090.12	0	0	0	0
NAD+ 13C2	116195.96	120541.22	97630.94	99651.35	0	0	0	0	103185.55	83321.88	120322.16	65423.57	0	0	0	0
NAD+ 15N1	43153.25	74120.05	61333.94	54067.19	0	0	0	0	62747.51	52225.55	43172.79	46307.31	0	0	0	0
NADH	116195.96	120541.22	97630.94	99651.35	0	0	0	0	103185.55	83321.88	120322.16	65423.57	0	0	0	0
Phosphate	9321729	11100447	12029549	13648297	11524213	18757250	12774764	10638527	12892053	14647672	14379051	14939227	24404918	21141526	20569282	16761821
Diphosphate	828398.94	1103770.38	1236958.12	1651116.88	837065	1964071.62	910242.19	686487.81	1480723.38	1682099	1690210	1753619.88	3047153.25	2432352	2519275.25	1535503.62
D-Glucose	9544397	7178366	8095678	6016393.5	8092006.5	6037693.5	6254402	6806958.5	8423772	8138291.5	7377124	8528916	6332740	6631050.5	7015397.5	7326932
D-Glucose 13C6	0	0	0	0	0	0	0	0	90339.56	114166.65	129623.27	92576.3	282563.47	216959.7	425305.28	205805.67
D-Glucose 6/1-phosphate	129795.12	171166.94	233735.33	193074.33	12329120	11151217	12926432	12624383	180737.12	249668.61	246189.48	196637.81	7461123.5	8165014.5	7934153.5	8093964
D-Glucose 6/1-phosphate 13C3	0	0	0	0	13792.4	16237.66	4908.05	12372.04	6252.69	11100.45	5001.2	6685.71	2673543.75	2962649.25	2888964	3041622.75
D-Glucose 6/1-phosphate 13C6	0	0	5571.37	0	0	0	0	0	24505.99	39967.09	39429.68	17360.35	539176.69	580674.62	598720.5	549499.31
D-Fructose 1-6-bisphosphate	235935.64	327992.28	727727.69	427416.47	31191312	27349942	30564480	30660450	302345.78	458780.25	586431.56	357258.84	20865840	18827208	21486352	22603982
D-Fructose 1-6-bisphosphate 13C3	0	0	0	0	46412	53921.73	42144.15	56942.18	18099.5	19725.46	28278.35	21159.73	7717464	7090057.5	8031807.5	8524269
D-Fructose 1-6-bisphosphate 13C6	45463.08	54263.76	47152.96	64950.55	36673.02	53888.09	17423.82	21646.62	41458.72	80783.69	103027.43	54008.96	1792137.62	1531351.88	1855579.38	1984442
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	121715.41	162421.58	221784.94	202112.25	1550741	1210277.62	1692990.12	1689379	327213.22	201349.17	406542.75	276839.34	1146391.12	1311550	1151756	1223352.38
D-Glyceraldehyde 3-phosphate/Glycerone phosphate 13C3	16809.58	0	0	7877.34	19156.38	0	0	15917.96	24069.44	7249.79	36666.49	24070.66	254699.7	317083	244781.08	260096.92
1/2-3-Bisphosphoglycerate	48737.56	40819.12	46387.33	43796.11	20504.13	20799.61	25835.48	33311.35	45881.25	43043.86	31254.24	51883	16088.17	15243.16	6876.47	15539.48
2/3-Phospho-D-glycerate	92508.25	113906.93	204806.2	141409.8	67290.79	68645.18	79119.87	86877.62	151413.72	108960.27	211519	115276.59	56332.59	71609.42	44338.23	24856.71
2/3-Phospho-D-glycerate 13C3	0	0	0	0	0	0	8585.52	5223.27	19799.46	32365.46	53182.41	13618.6	10754.79	12432.51	13918.84	4858.63
Phosphoenolpyruvate	6933.91	15549.82	10304.16	17933.88	19672.9	13094.63	22917.33	22752.43	10302.09	11504.02	19512.97	7386.78	8538.58	23333.95	11848.5	11884.04
Phosphoenolpyruvate 13C2	4542.48	6543.81	7201.03	15402.58	5589.8	0	13751.89	8407.82	22609.72	14116.62	32001.23	32116.76	5352.29	20979.86	12264.87	11726.72
Pyruvate	85509.37	83047.99	76171.12	72673.35	124483.1	149528.02	171890.55	146289.31	63379.16	75652.15	91647.78	66074.18	139351.75	164921.2	104954.74	153024.02
Lactate	6195569.5	4448434.5	5242710	4279957.5	2700661	3966558.75	3763505.75	3593386.75	6116422.5	4341218	4643980.5	4059564	3743972.75	4529889.5	4577812	3625568
Lactate 13C3	14183.62	7621.69	7371.74	6209.69	4531.68	9744.65	6274.51	8150.63	483938.91	367498.25	360185.34	289637.91	528227.25	616167.5	588260	592063.31
Mannitol/Sorbitol	694519.69	654615.56	970064.69	930483.19	15290725	15815469	16610847	13096595	899535.25	1258023.12	1259249.38	1208120	13241068	12976795	12367841	16329307
D-Ribose	80121.82	64480.75	66457.39	92823.6	281191.25	305369.31	232618.17	268140.91	126979.95	69220.62	130497.18	100180.87	261505.95	256912.75	252722.58	220672.17
Citrate	3427033	4327103.5	4115158.75	5213447.5	1401439.5	1160212.38	1908848.5	1809090	8816124	5579479.5	9878470	8396695	1772979.88	2250858.25	1552891.88	1714048.88
Citrate 13C2	256220.08	280505.16	259178.48	288703.38	58516.31	64649.54	46893.5	91181.46	273738.12	165208.56	334043.5	264636.16	131570.17	153198.28	136582.69	137175.38
Citrate 13C3	171157.2	165047.86	169684.11	193300.92	41579.84	25360.11	26836.89	36559.42	15747.49	8224.72	20066.15	12379.28	4792.8	6798.9	3855.39	6709.7
Citrate 13C4	378348.12	422814.16	338276.19	452134.88	61473.89	62239.12	94098.71	103215.48	6146.96	0	0	0	0	0	0	0
Citrate 13C5	127040.97	156824.58	177491.75	209503.61	31406.68	20453.47	18495.95	30231.49	0	0	0	0	0	0	0	0
2-Oxoglutarate	58143.62	86718.13	90636.1	137093.03	6998.9	36963.17	10169.66	6808.9	310491.12	182639.62	401234.16	278729.75	34024.76	42894.19	15023	7064.81
2-Oxoglutarate 13C5	12902.71	8208.87	18582.07	21826.27	0	0	2906.2	0	0	0	0	0	0	0	0	0
Succinate	458063.25	451868.09	552798.56	524115.5	137194.83	89868.16	96811.34	122964.66	531394.25	636001	569003	539631.56	214195.45	192506.61	168583.61	146589.89
Succinate 13C4	70419.04	67991.09	80637.54	79934.41	6825.51	4978.72	4820.6	6032.71	5491.89	15475.77	6247.55	6870.6	7994.95	12407.33	7963.24	5557.16
Fumarate	695959.44	615709.31	625069.19	727239.44	938427	958654.81	1106271.5	1233893.88	1365730.88	706164.25	1613607	1087062	1691408.38	2034819.38	1493926.62	1007776.44
Fumarate 13C2	28964.56	31563.63	22668.82	25866.55	47140.46	41841.78	41271.54	59474.69	6178.43	6194.08	6787.4	6155.54	54868.17	87340.45	30837.49	28673.8
Fumarate 13C4	71472.29	82494.94	72611.38	80038.38	78875.83	90749.7	89710.63	102485.01	1268.47	0	1405.97	1494.25	0	0	1870.86	0
Malate	5189051.5	7086390.5	8256701.5	11088939	14395765	15581215	17672566	18069192	20734802	11900501	23829218	17335746	24883200	27170578	21443760	15797169
Malate 13C2	249766.36	351115.78	390838.28	607816.62	864597.5	855556.31	900826.5	1126588.25	254486.94	144046.08	270612.88	182170.44	904890.5	1042209.5	769657.81	596427.81
Malate 13C3	217775.36	317377.16	354394.03	523017.59	248109.55	257349.08	302451.72	303365.41	16910.77	17667.79	24738.44	15951.39	70334.09	70700.52	38435.02	29816.4
Malate 13C4	785080.06	970541.75	1174485.38	1572312.5	1604843.38	1705083.62	2042435.62	1870327.5	0	0	1852.97	0	0	0	1720.71	0
2-Hydroxyglutarate/Citramalate	216789.38	320204.91	306594.09	521217.03	103208.31	196342.42	180691.42	184043.39	1154424.75	628145.06	1163506.25	857421.19	379378.16	503740	360300.75	223775
6-Phospho-D-gluconate	12177.46	12372.37	22429.94	16400.72	27326.83	20581.06	22679.17	24526.94	15642.53	11962.57	25303.65	7781.53	23956.64	22397.42	33315.57	25402.92
D-Erythrose 4-phosphate	0	0	0	0	33025.22	33821.13	24493.11	19222.76	0	0	1437.92	0	15630.21	17383.58	27030.05	22835.48
Sedoheptulose 1/7-phosphate	96520.06	92525.09	101379.31	96965.29	3073132.25	2793866.75	3028115	3031820.75	105237.45	113319.77	105455.98	113562.26	1920444	1891321	2024414.5	1980134.38
Sedoheptulose 1/7-phosphate 13C3	29597.74	0	28720.67	0	5860.74	0	7534.78	0	4812.07	4087.51	7805.8	3530.75	304406.66	338147.41	383363.53	379216.97
Sedoheptulose 1/7-phosphate 13C4	14938.12	7738.88	15503.08	0	0	0	0	0	15190.78	17204.15	0	6537.46	198549.7	188117.92	164028.77	179323.7
alpha-D-Ribose 1-phosphate	179581.45	184877.98	254417.56	172164.67	267985.16	213823.33	322625.59	270665.84	197829.31	202660.39	242793.5	204085.05	219745.88	262463.91	244714.8	262241.41
5-Phospho-alpha-D-ribose 1-diphosphate	12304.16	15218.92	18910.82	16789.97	13251.83	19074.35	13024.08	9545.54	17909.69	28320.59	33320.31	36149.36	13673.62	8720.94	17409.07	5105.92
Glutathione	32429216	26929320	24196422	22835662	21415896	16188203	19378162	21140486	33640284	36662996	35016604	34640076	19543734	20879542	21520690	23170574
Glutathione 13C3	699367.56	602791.31	655837	540862.5	478421.47	394541.12	430630.84	463544.53	30182.27	30704.89	43068.21	33051.82	30913.72	16875.78	11898.91	27198.63
Glutathione 13C4	164071.38	183727.06	152834	138571.86	109677.91	76391.7	78374.41	92330.85	7582.42	0	0	0	0	0	0	0
Glutathione 13C5	3261808.75	2659602.75	2376470	2134125.5	1314396.25	952500.31	1192266.62	1237430.38	0	0	0	0	0	0	0	0
Glutathione 13C3 15N1	57831.39	69388.16	42991.09	66164.02	25786.95	41425.68	46172.71	33934.84	7582.42	0	4696.5	0	7245.14	0	6800.21	0
Glutathione 13C5 15N1	392118.03	310165.28	270103.53	278360.09	141072.11	131855.3	147052.73	151428.94	0	5805.25	14260.14	11311.18	0	8153.44	0	0
Glutathione 15N1	2037703	1654050.38	1771441.38	1394470.62	954511.25	761748.44	834537.25	867350.75	313517.03	270054.59	304764.56	284136.28	178709.33	202818.48	205733.3	191098.25
Dehydroascorbate	73833.03	115202.73	98127.93	110243.79	60165.49	17312.12	72798.51	60245.54	224364.02	152892.86	272363.47	217884.12	63100.88	89404.94	84921.23	100565.62
gamma-L-Glutamyl-D-alanine	99373.15	70026.88	98137.06	74474.75	21046.99	20626.37	27225.61	35093.78	146278.11	118562.22	145908.89	114797.41	41855.75	29221.19	55321.41	36570.13
gamma-L-Glutamylputrescine	43050.42	61625.22	50323.17	44888.88	52590.65	45969.86	56746	46340.98	45869.1	62446.33	52691.42	47872.8	53376.8	57180.9	44626.01	48552.98
S-Adenosyl-L-homocysteine	7724.39	8114.73	6755.04	0	0	20346.97	0	7207.16	15117.88	10567.48	6626.63	0	22488.24	28470.03	0	0
N-Acetylneuraminate	54475.87	53943.32	61964.09	55861.03	52803.67	38797.33	56874.04	68368.32	0	0	0	0	0	0	0	0
1-4-beta-D-Xylan	34160.44	38201.59	36864.12	49399.19	150149.77	196797.88	195570.8	138287.7	36985.34	46111.11	42140.95	45938.96	167876.19	173008.5	214510.05	155321.17
UDP-N-acetyl-D-glucosamine	255249.05	184650.98	175675.12	147454.23	87218.32	29611.72	58171.85	88807.85	289270.78	226048.17	247666.8	223332.67	28781.02	60232.42	54854.96	79162.74
Carnosine	94470.53	74069.07	68229.52	82163.8	18824.97	31458.24	42109.59	22684.87	59591.69	70775.73	58419.78	56933.47	32124.95	24083.06	57183.77	34328.43
Creatinine	114528.93	106503.38	119846.12	118289.38	61807.16	84691.21	52555.07	38565.93	121936.88	117127.31	109757.99	121852.06	93409.27	63890.71	110465.75	68746.24
4-Acetamidobutanoate	101864.44	97940.23	89243.16	41519.06	64641.44	32189.97	62543.04	70447.35	90767.84	108354.75	101360.52	100151.62	33539.21	49003.56	35312.25	50627.69
N-Succinyl-L-glutamate 5-semialdehyde	118334.62	96379.13	110277.85	105569.59	35915.8	43034.72	47361.89	35192.36	141977.64	148484.8	153181.98	148461.14	28282.39	55591.77	44638.34	70725.65
5-6-Dihydrouracil	62126.27	44880.76	37228.46	32057.88	56723.92	37423.61	58843.32	79732.23	83929.12	46499.39	65475.35	34543.23	43829.11	60952.08	73747.24	73682.34
Taurine	1616222.88	1277532.12	1320903	1393732.88	1202697.62	879945.81	1163252.25	1311397.62	1990700.88	1419520.12	1560677.62	1511613	933457.69	1050559.12	1115690.88	1180048.88
2S-5S-Methionine sulfoximine	67433.57	100254.94	118961.04	149155.95	92309.57	87440.23	143292.58	105328.23	1081.86	0	0	1413.58	0	1702.93	0	0
5-Hydroxyindoleacetate	35857.7	30499.15	38229.58	42674.82	12887.54	8280.96	14414.22	11694.22	56262.01	43109.04	66024.64	47093.12	17734.06	13076.68	14607.41	13148.01
g-Oxalo-crotonate	265065.22	410095.28	410116.16	407150.53	404796.84	182918.2	505668.03	466441.72	743690.94	382835.66	1161004.38	485559.5	162309.42	395443.62	266678.56	185582.27
Glycerol 3-phosphate	8158531.5	7883478	8299673.5	7555858	4559333.5	4446693.5	4793699.5	4753724.5	7112706	6799810	7332872	7245520	3641569	4305055.5	3884169.25	4080894
Hexanoic acid (caproate)	42086.65	37424.39	37963.47	38572.55	37158.61	47866.61	32628.28	36529.64	38761.44	48700.83	33796.39	43009.98	43176.73	36788	42747.62	40866.74
Heptanoic acid	64353.36	46467.45	52641.09	53110.62	51951.73	54169.57	48137.59	45032.59	55905.61	51903.99	48394.67	55230.91	58397.44	55575.59	54032.31	49535.42
Octanoic acid (caprylate)	110315.96	100511.75	106346.88	119098.88	86090.07	117803.18	83754.78	97408.41	102628.2	109189.46	81802.65	126142.24	112719.44	111869.76	132672.73	135628.41
Nonanoic acid (pelargonate)	263260.09	239018.95	232526.75	224725.27	223759.89	256346.23	179798.31	221000.33	253484.25	244079.7	196288.45	225906.05	255805.8	235562.88	240291.39	246394.44
Decanoic acid (caprate)	183783.92	178875.17	176615.2	194549.17	188278.55	186190.06	161119.03	143002.39	177799	161073.64	150314.73	177452	192601	155561.81	176715.95	193293.44
Dodecanoic acid	245744.27	240258.17	244925.92	236259.55	220905.27	248213	178092.77	169562.42	215200.88	233108.69	215035.94	230415.48	248066.33	215452.38	223714.81	262947.06
Tetradecanoic acid	770561.19	706234.5	817189.69	828746.56	658473.75	682571.81	598211.69	607245	621021.25	733887.75	611121.06	717160.06	825876.31	647644.06	767329.06	808257.25
Hexadecanoic acid	68661920	67413320	69755496	66800820	58050240	65640464	46631404	52981364	58318884	69330224	48864316	61075084	76356888	62729104	65611508	66697372
Octadecanoic acid	61005140	58375764	65673600	53744724	52567776	60109932	42134028	51743412	52619980	62056436	47041652	49345748	69510088	49677588	58363388	58010368
Tetradecenoic acid	118373.72	110831.59	114278.34	117083.68	96351.54	93236.66	90290.06	84782.65	119409.91	125210.09	101212.35	141107.73	137290.22	111092.84	114457.37	128391.84
Hexadecenoic acid	441877.88	425832.97	597790.56	860975.94	404601.25	369785.25	412348.75	356906.62	433985.25	470330.16	479592.84	461908.59	402130.34	335552.59	423742.78	376866.16
Octadecenoic acid	3921871.75	3684172.75	4659622	5599761.5	3850623.25	3468261.25	3406867.25	3158483.25	3512895.25	4176634.75	3727342.25	3815476	4046594	3397824.75	4023520	3900624
Linoleate	495554.41	493444.66	665629.06	984106.5	509259.38	477495.34	437015.66	385999.38	442059.84	558956.94	464332.47	523732.25	492488.34	425617.78	491086.62	438157.22
Octadecatrienoic acid	41005.96	46979.34	57835.59	49534.2	46144.12	44632.29	43837.42	52901.14	54784.71	40882.9	42477	51253.39	42263.21	43501.1	41723.36	42383.87
Eicosatetraenoic acid	416996.12	442423.16	460445.53	660829.19	528225.56	452317.66	427410.12	506546.28	347535.66	340567.69	342580.69	395658.25	438284	461940.16	456713.66	462948.66
Eicosapentaenoic acid	78086.19	82833.52	92141.55	103781.96	84722.34	70623.93	70764.23	78592.4	66709.54	53719.21	60068.82	83288.35	76674.16	77075.38	79299.42	84533.43
Docosahexaenoic acid	492850.22	438617.34	577794.06	621443.44	662466.56	599820.94	490210.41	588414.06	541608.56	540198.56	585482	643755.31	634232.94	617617.88	695597.69	618540.69
Dodecanedioic acid	414935.97	389168.16	394699.09	386308.34	397766.38	400783.22	419992.59	384833.34	392691.75	407506.91	414192.09	390380.25	366711.47	389676.72	379103.66	374627.5
(8Z-11Z-14Z)-Icosatrienoic acid	126927.44	137199	135476.11	223266.88	152569.08	135753.55	102239.25	158010.11	112284.59	129213.55	135515.39	145324.39	140951.17	135631.33	130979.29	128829.93
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	185041.73	224786.11	206547.31	232158.8	327650	237718.56	206169.45	256565.06	185403.23	182605.95	199818.12	208865.2	223943.5	241227.2	256392.19	218314.75
Itaconate	47474.29	84712.16	79669.85	105413.29	44850.58	38047.21	38485.06	59187.84	189579.7	114850.69	261733.39	182196.81	63490.45	126033.38	74244.41	45367.6
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	m/z	RT
L-aspartate	C00049	132.030441	0.5
L-histidine	C00135	154.062195	0.583
L-cystine	C00491	239.015106	0.521
ATP	C00002	505.988373	0.56
ATP 15N1	C00002	506.990234	0.553
ADP	C00008	426.022308	0.577
GTP	C00044	521.983521	0.503
GDP	C00035	442.017242	0.509
GMP	C00144	362.050751	0.57
CTP	C00063	481.977722	0.466
CDP	C00112	402.010895	0.477
dCMP	C00239	306.0495	0.666
Cytidine	C00475	242.079971	0.503
dTMP	C00364	321.049469	0.576
Thymidine	C00214	241.081467	0.517
UTP	C00075	482.961365	0.476
UDP	C00015	402.999786	0.523
UMP	C00105	323.028687	0.533
Uracil	C00106	111.02002	0.583
IMP	C00130	347.039948	0.575
Inosine	C00294	267.072235	0.496
Hypoxanthine	C00262	135.03006	0.512
Xanthine	C00385	151.02623	0.585
Allantoate	C00499	175.044632	0.499
(S)(+)-Allantoin	C02350	157.037598	0.56
Urate	C00366	167.021042	0.573
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.044495	0.493
5-6-Dihydrothymine	C00906	127.05127	0.546
Pyridoxal	C00250	166.050903	0.61
4-Pyridoxate	C00847	182.043762	0.579
Adenylosuccinic acid	C03794	462.066681	0.479
UDP-glucose	C00029	565.047852	0.507
ADP-D-ribose	C01882	558.064758	0.572
Flavin mononucleotide	C00061	455.097504	1.679
NAD+	C00003	662.102051	0.576
NAD+ 13C2	C00003	664.118042	0.577
NAD+ 15N1	C00003	663.104919	0.577
NADH	C00004	664.118103	0.577
Phosphate	C00009	96.969559	0.492
Diphosphate	C00013	176.935974	0.489
D-Glucose	C00031	179.056137	0.526
D-Glucose 13C6	C00031	185.076263	0.542
D-Glucose 6/1-phosphate	C02965	259.022461	0.485
D-Glucose 6/1-phosphate 13C3	C02965	262.031647	0.485
D-Glucose 6/1-phosphate 13C6	C02965	265.042877	0.485
D-Fructose 1-6-bisphosphate	C00354	338.988739	0.449
D-Fructose 1-6-bisphosphate 13C3	C00354	341.998322	0.459
D-Fructose 1-6-bisphosphate 13C6	C00354	345.012848	0.497
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.990738	0.482
D-Glyceraldehyde 3-phosphate/Glycerone phosphate 13C3	C00118	172.001175	0.496
1/2-3-Bisphosphoglycerate	C00236	264.952118	0.457
2/3-Phospho-D-glycerate	C00631	184.985626	0.477
2/3-Phospho-D-glycerate 13C3	C00631	187.995834	0.479
Phosphoenolpyruvate	C00074	166.975128	0.466
Phosphoenolpyruvate 13C2	C00074	168.981323	0.472
Pyruvate	C00022	87.008774	0.558
Lactate	C01432	89.024406	0.533
Lactate 13C3	C01432	92.034439	0.551
Mannitol/Sorbitol	C00392	181.071777	0.541
D-Ribose	C00121	149.045486	0.56
Citrate	C00158	191.019653	0.494
Citrate 13C2	C00158	193.026367	0.497
Citrate 13C3	C00158	194.029785	0.494
Citrate 13C4	C00158	195.033005	0.497
Citrate 13C5	C00158	196.036484	0.495
2-Oxoglutarate	C00026	145.014389	0.496
2-Oxoglutarate 13C5	C00026	150.030426	0.474
Succinate	C00042	117.019508	0.487
Succinate 13C4	C00042	121.034195	0.525
Fumarate	C00122	115.0037	0.496
Fumarate 13C2	C00122	117.010414	0.488
Fumarate 13C4	C00122	119.018082	0.483
Malate	C00149	133.014206	0.499
Malate 13C2	C00149	135.019516	0.501
Malate 13C3	C00149	136.026062	0.506
Malate 13C4	C00149	137.028397	0.491
2-Hydroxyglutarate/Citramalate	C02630	147.029968	0.501
6-Phospho-D-gluconate	C00345	275.018402	0.47
D-Erythrose 4-phosphate	C00279	199.001251	0.473
Sedoheptulose 1/7-phosphate	C06222	289.033173	0.479
Sedoheptulose 1/7-phosphate 13C3	C06222	292.042633	0.489
Sedoheptulose 1/7-phosphate 13C4	C06222	293.044617	0.5
alpha-D-Ribose 1-phosphate	C00620	229.011826	0.484
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.944336	0.469
Glutathione	C00051	306.076538	0.576
Glutathione 13C3	C00051	309.085846	0.573
Glutathione 13C4	C00051	310.089569	0.576
Glutathione 13C5	C00051	311.093384	0.573
Glutathione 13C3 15N1	C00051	310.083862	0.574
Glutathione 13C5 15N1	C00051	312.092102	0.581
Glutathione 15N1	C00051	307.074341	0.573
Dehydroascorbate	C05422	173.009216	0.479
gamma-L-Glutamyl-D-alanine	C03738	217.083344	0.573
gamma-L-Glutamylputrescine	C15699	216.132278	1.713
S-Adenosyl-L-homocysteine	C00021	383.113586	0.582
N-Acetylneuraminate	C00270	308.100281	0.454
1-4-beta-D-Xylan	C02352	131.035019	0.571
UDP-N-acetyl-D-glucosamine	C00043	606.074341	0.521
Carnosine	C00386	225.09903	0.574
Creatinine	C00300	132.076797	0.566
4-Acetamidobutanoate	C02946	144.066666	0.578
N-Succinyl-L-glutamate 5-semialdehyde	C05932	230.064819	0.535
5-6-Dihydrouracil	C00429	113.03566	0.51
Taurine	C00245	124.007378	0.516
2S-5S-Methionine sulfoximine	C03829	179.050552	0.486
5-Hydroxyindoleacetate	C05635	190.053864	1.656
g-Oxalo-crotonate	C03453	157.011795	0.526
Glycerol 3-phosphate	C00093	171.006378	0.488
Hexanoic acid (caproate)	C01585	115.076477	1.784
Heptanoic acid	C17714	129.092148	1.893
Octanoic acid (caprylate)	C06423	143.107788	1.968
Nonanoic acid (pelargonate)	C01601	157.123566	2.037
Decanoic acid (caprate)	C01571	171.139084	2.092
Dodecanoic acid	C02679	199.170395	2.218
Tetradecanoic acid	C06424	227.201736	2.435
Hexadecanoic acid	C00249	255.232864	2.572
Octadecanoic acid	C01530	283.264313	2.833
Tetradecenoic acid	C08322	225.185989	2.282
Hexadecenoic acid	C08362	253.217407	2.442
Octadecenoic acid	C00712	281.248718	2.615
Linoleate	C01595	279.233063	2.47
Octadecatrienoic acid	C06427	277.217438	2.376
Eicosatetraenoic acid	C00219	303.233124	2.404
Eicosapentaenoic acid	C06428	301.217499	2.321
Docosahexaenoic acid	C06429	327.233521	2.331
Dodecanedioic acid	C02678	229.144531	1.777
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.248779	2.518
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.249084	2.412
Itaconate	C00490	129.019363	0.494
METABOLITES_END
#END