#METABOLOMICS WORKBENCH Zhulab_20221115_103729 DATATRACK_ID:3574 STUDY_ID:ST002379 ANALYSIS_ID:AN003877 PROJECT_ID:PR001524
VERSION             	1
CREATED_ON             	December 1, 2022, 10:24 am
#PROJECT
PR:PROJECT_TITLE                 	Pyruvate dehydrogenase kinase supports macrophage NLRP3 inflammasome activation
PR:PROJECT_TITLE                 	during acute inflammation
PR:PROJECT_TYPE                  	Basic research
PR:PROJECT_SUMMARY               	Activating macrophage NLRP3 inflammasome can promote excessive inflammation,
PR:PROJECT_SUMMARY               	with severe cell and tissue damage and organ dysfunction. Here, we show that
PR:PROJECT_SUMMARY               	pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK)
PR:PROJECT_SUMMARY               	significantly attenuates NLRP3 inflammasome activation in murine and human
PR:PROJECT_SUMMARY               	macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta
PR:PROJECT_SUMMARY               	secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic
PR:PROJECT_SUMMARY               	reprogramming, enhances autophagy, promotes mitochondrial fusion over fission,
PR:PROJECT_SUMMARY               	preserves cristae ultrastructure, and attenuates mitochondrial ROS production.
PR:PROJECT_SUMMARY               	The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is
PR:PROJECT_SUMMARY               	independent of its canonical role as a pyruvate dehydrogenase regulator. We
PR:PROJECT_SUMMARY               	suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3
PR:PROJECT_SUMMARY               	inflammasome activation in acutely inflamed macrophages.
PR:INSTITUTE                     	Wake Forest School of Medicine
PR:LAST_NAME                     	Zhu
PR:FIRST_NAME                    	Xuewei
PR:ADDRESS                       	575 Patterson Ave
PR:EMAIL                         	xwzhu@wakehealth.edu
PR:PHONE                         	3367131445
#STUDY
ST:STUDY_TITLE                   	Glucose flux analysis of NLRP3 inflammasome activated macrophages
ST:STUDY_TYPE                    	Basic research
ST:STUDY_SUMMARY                 	Activating macrophage NLRP3 inflammasome can promote excessive inflammation,
ST:STUDY_SUMMARY                 	with severe cell and tissue damage and organ dysfunction. Here, we show that
ST:STUDY_SUMMARY                 	pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK)
ST:STUDY_SUMMARY                 	significantly attenuates NLRP3 inflammasome activation in murine and human
ST:STUDY_SUMMARY                 	macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta
ST:STUDY_SUMMARY                 	secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic
ST:STUDY_SUMMARY                 	reprogramming, enhances autophagy, promotes mitochondrial fusion over fission,
ST:STUDY_SUMMARY                 	preserves cristae ultrastructure, and attenuates mitochondrial ROS production.
ST:STUDY_SUMMARY                 	The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is
ST:STUDY_SUMMARY                 	independent of its canonical role as a pyruvate dehydrogenase regulator. We
ST:STUDY_SUMMARY                 	suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3
ST:STUDY_SUMMARY                 	inflammasome activation in acutely inflamed macrophages.
ST:INSTITUTE                     	Wake Forest School of Medicine
ST:LAST_NAME                     	Zhu
ST:FIRST_NAME                    	Xuewei
ST:ADDRESS                       	575 Patterson Ave, Winston-Salem, NC 27101
ST:EMAIL                         	xwzhu@wakehealth.edu
ST:PHONE                         	3367131445
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	Ctrl_C_1	Treatment:No treatment	RAW_FILE_NAME=Ctril_C_1.raw
SUBJECT_SAMPLE_FACTORS           	-	Ctrl_C_2	Treatment:No treatment	RAW_FILE_NAME=Ctril_C_2.raw
SUBJECT_SAMPLE_FACTORS           	-	Ctrl_C_3	Treatment:No treatment	RAW_FILE_NAME=Ctril_C_3.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_1	Treatment:LPS	RAW_FILE_NAME=LPS_1.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_2	Treatment:LPS	RAW_FILE_NAME=LPS_2.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_3	Treatment:LPS	RAW_FILE_NAME=LPS_3.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_ATP_1	Treatment:LPS+ATP	RAW_FILE_NAME=LPS_ATP_1.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_ATP_2	Treatment:LPS+ATP	RAW_FILE_NAME=LPS_ATP_2.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_ATP_3	Treatment:LPS+ATP	RAW_FILE_NAME=LPS_ATP_3.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_JX06_ATP_1	Treatment:JPS+JX06+ATP	RAW_FILE_NAME=LPS_JX06_ATP_1.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_JX06_ATP_2	Treatment:JPS+JX06+ATP	RAW_FILE_NAME=LPS_JX06_ATP_2.raw
SUBJECT_SAMPLE_FACTORS           	-	LPS_JX06_ATP_3	Treatment:JPS+JX06+ATP	RAW_FILE_NAME=LPS_JX06_ATP_3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Mouse bone marrow was cultured in low glucose DMEM supplemented with 30% L929
CO:COLLECTION_SUMMARY            	cell-conditioned medium, 20% FBS, 2 mM L-glutamine, 1 mM sodium pyruvate, 100
CO:COLLECTION_SUMMARY            	U/ml penicillin, and 100 µg/ml streptomycin for 6-7 days until the cells
CO:COLLECTION_SUMMARY            	reached confluence. BMDMs were then reseeded in culture dishes overnight in
CO:COLLECTION_SUMMARY            	RPMI-1640 medium containing 1% Nutridoma-SP medium (Sigma-Aldrich). LPS-primed
CO:COLLECTION_SUMMARY            	BMDMs were stimulated with 5 mM ATP in the presence or absence of 10 uM JX06 for
CO:COLLECTION_SUMMARY            	30 min. Unstimulated macrophages were used as control.13C tracing started by
CO:COLLECTION_SUMMARY            	replacing medium with glucose-free medium supplemented with 2.06 g/L
CO:COLLECTION_SUMMARY            	[U-13C]-glucose (Cayman Chemical) for 90 min. Cells were washed with ice-cold
CO:COLLECTION_SUMMARY            	saline and intracellular metabolites were extracted using cold methanol and H2O
CO:COLLECTION_SUMMARY            	(80:20; HPLC Grade; Sigma-Aldrich). Here, we show that pharmacological or
CO:COLLECTION_SUMMARY            	genetic inhibition of pyruvate dehydrogenase kinase (PDHK) significantly
CO:COLLECTION_SUMMARY            	attenuates NLRP3 inflammasome activation in murine and human macrophages and
CO:COLLECTION_SUMMARY            	septic mice by lowering caspase-1 cleavage and IL-1beta secretion. Inhibiting
CO:COLLECTION_SUMMARY            	PDHK reverses NLRP3 inflammasome-induced metabolic reprogramming, enhances
CO:COLLECTION_SUMMARY            	autophagy, promotes mitochondrial fusion over fission, preserves cristae
CO:COLLECTION_SUMMARY            	ultrastructure, and attenuates mitochondrial ROS production. The suppressive
CO:COLLECTION_SUMMARY            	effect of PDHK inhibition on the NLRP3 inflammasome is independent of its
CO:COLLECTION_SUMMARY            	canonical role as a pyruvate dehydrogenase regulator. We suggest that PDHK
CO:COLLECTION_SUMMARY            	inhibition improves mitochondrial fitness by reversing NLRP3 inflammasome
CO:COLLECTION_SUMMARY            	activation in acutely inflamed macrophages.
CO:SAMPLE_TYPE                   	Macrophages
CO:COLLECTION_METHOD             	Cells were washed with ice-cold saline and intracellular metabolites were
CO:COLLECTION_METHOD             	extracted using cold methanol and H2O (80:20; HPLC Grade; Sigma-Aldrich). The
CO:COLLECTION_METHOD             	samples were pre-dissolved into 40 µL solution (LC-water, methanol,
CO:COLLECTION_METHOD             	Acetonitrile 2:1:1) before injection.
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	LPS-primed BMDMs were stimulated with or without 5 mM ATP in the presence or
TR:TREATMENT_SUMMARY             	absence of 10 uM JX06 for 30 min. 13C tracing started by replacing medium with
TR:TREATMENT_SUMMARY             	glucose-free medium supplemented with 2.06 g/L [U-13C]-glucose (Cayman Chemical)
TR:TREATMENT_SUMMARY             	for 90 min.
TR:TREATMENT                     	in vitro cell culture treatment
TR:TREATMENT_COMPOUND            	LPS, ATP, JX06
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Macrophages were lysed, and polar metabolites were extracted using methanol and
SP:SAMPLEPREP_SUMMARY            	H2O (80:20; HPLC Grade; Sigma-Aldrich) (Liu et al., 2015). Extracts were dried
SP:SAMPLEPREP_SUMMARY            	in a vacuum concentrator at room temperature and stored at -80 freezer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Ultimate 3000 UHPLC (Dionex) is coupled to Q Exactive Plus-Mass spectrometer
CH:CHROMATOGRAPHY_SUMMARY        	(QE-MS, Thermo Scientific) for metabolite profiling.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters XBridge Amide (100 x 4.6mm, 3.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Jason Locosale
AN:OPERATOR_NAME                 	Likun Duan
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For each sample, 3 µL solution was injected into the LC-MS for analysis. The
MS:MS_COMMENTS                   	HPLC analysis of the isotope-labeled samples was performed using Ultimate 3000
MS:MS_COMMENTS                   	UHPLC (Dionex) as described (Duan et al., 2022). The mass spectrometry analysis
MS:MS_COMMENTS                   	was performed using Q Exactive Plus mass spectrometer (Thermo Fisher
MS:MS_COMMENTS                   	Scientific). The mass spectrometers were equipped with a HESI probe and operated
MS:MS_COMMENTS                   	in the positive/negative switching mode. When Q Exactive Plus mass spectrometer
MS:MS_COMMENTS                   	was used, the relevant parameters were as listed: heater temperature, 120 °C;
MS:MS_COMMENTS                   	sheath gas, 30; auxiliary gas, 10; sweep gas, 3; spray voltage, 3.0 kV;
MS:MS_COMMENTS                   	capillary temperature, 320°C; S-lens, 55. The resolution was set at 70,000 (at
MS:MS_COMMENTS                   	m/z 200). Maximum injection time (max IT) was set at 200 ms and automated gain
MS:MS_COMMENTS                   	control (AGC) was set at 3 × 106. The LC-MS peak extraction and integration of
MS:MS_COMMENTS                   	the raw data were performed using commercially available software Sieve 2.0
MS:MS_COMMENTS                   	(Thermo Fisher Scientific). The integrated peak area was used to calculate 13C
MS:MS_COMMENTS                   	enrichment. Natural abundance correction was performed using software R with
MS:MS_COMMENTS                   	Bioconductor R package IsoCorrectoR.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Fractional enrichment
MS_METABOLITE_DATA_START
Samples	Ctrl_C_1	Ctrl_C_2	Ctrl_C_3	LPS_1	LPS_2	LPS_3	LPS_ATP_1	LPS_ATP_2	LPS_ATP_3	LPS_JX06_ATP_1	LPS_JX06_ATP_2	LPS_JX06_ATP_3
Factors	Treatment:No treatment	Treatment:No treatment	Treatment:No treatment	Treatment:LPS	Treatment:LPS	Treatment:LPS	Treatment:LPS+ATP	Treatment:LPS+ATP	Treatment:LPS+ATP	Treatment:JPS+JX06+ATP	Treatment:JPS+JX06+ATP	Treatment:JPS+JX06+ATP
serine	0.986062482	0.992615936	0.984046932	0.986213175	0.985239208	0.985794257	0.984127709	0.987579499	0.987092555	0.989175935	0.991162651	0.992171426
1[13C]serine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]serine	0.002735375	0	0.002254722	0.000754495	0.000617012	0.001694729	0.013803957	0.010570681	0.011012061	0.003250255	0.001264842	0.001233106
3[13C]serine	0.011202143	0.007384064	0.013698345	0.01303233	0.01414378	0.012511014	0.002068335	0.00184982	0.001895384	0.00757381	0.007572508	0.006595469
proline	0.978039997	0.977706886	0.980573892	0.989820955	0.990037808	0.989286814	0.995707334	0.99476082	0.994514538	0.995156109	0.993374355	0.993901988
1[13C]proline	0.00228954	0.002503723	0.003397947	0.001062398	0.001540474	0.001701234	0.001904161	0.002006739	0.002523517	0.002106528	0.002325524	0.001853705
2[13C]proline	0.010885188	0.01071151	0.007748478	0.005481222	0.004449641	0.005044775	0.001559886	0.002299888	0.002115542	0.00191569	0.002909264	0.002769525
3[13C]proline	0.003441831	0.003885857	0.003000334	0.001378082	0.00113225	0.001310863	0.000392749	0.000562303	0.000509608	0.00039782	0.000717962	0.000769837
4[13C]proline	0.004150684	0.003966821	0.00334039	0.001806823	0.001317726	0.001738357	0.000330274	0.00037025	0.000336795	0.000406652	0.000583942	0.000697405
5[13C]proline	0.00119276	0.001225204	0.00193896	0.000450521	0.001522102	0.000917956	0.000105597	0	0	1.72007E-05	8.89528E-05	7.53932E-06
glutamine	0.988762107	0.988727168	0.989209428	0.995714858	0.995497282	0.995852991	0.99704164	0.997163231	0.99649097	0.995587004	0.996507389	0.996249
1[13C]glutamine	0.000947376	0.001928791	0.000996066	0.001573913	0.002179974	0.001379972	0.002627364	0.002205913	0.003042336	0.002338353	0.001616785	0.001898075
2[13C]glutamine	0.005742743	0.005545627	0.005237857	0.001706639	0.001499277	0.00177399	0.000241624	0.000530557	0.000413321	0.001249113	0.001275106	0.001254956
3[13C]glutamine	0.002173573	0.001777049	0.002069334	0.000371209	0.000314407	0.0004508	7.14332E-05	5.34897E-05	6.42878E-06	0.000422903	0.000374725	0.000289557
4[13C]glutamine	0.002027068	0.001713859	0.002121642	0.000507576	0.000402656	0.000542248	0	4.68094E-05	4.6944E-05	0.000402627	0.000204075	0.000263009
5[13C]glutamine	0.000347133	0.000307506	0.000365672	0.000125804	0.000106404	0	1.79385E-05	0	0	0	2.19204E-05	4.54031E-05
glycine	1	0.998890952	1	1	0.998825832	1	1	1	1	0.996190022	1	0.999074889
1[13C]glycine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]glycine	0	0.001109048	0	0	0.001174168	0	0	0	0	0.003809978	0	0.000925111
Betaine	1	1	1	1	1	1	1	1	1	1	1	1
1[13C]betaine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]betaine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]betaine	0	0	0	0	0	0	0	0	0	0	0	0
4[13C]betaine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]betaine	0	0	0	0	0	0	0	0	0	0	0	0
choline	1	1	0.999996731	1	1	1	1	1	0.999976213	1	1	1
1[13C]choline	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]choline	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]choline	0	0	0	0	0	0	0	0	0	0	0	0
4[13C]choline	0	0	0	0	0	0	0	0	2.37868E-05	0	0	0
5[13C]choline	0	0	3.26852E-06	0	0	0	0	0	0	0	0	0
adenosine	0.965420234	0.965612861	0.965421965	0.922168811	0.916347688	0.921437521	0.995048848	0.993051633	0.9932452	0.995428477	0.994747991	0.994079476
1[13C]adenosine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]adenosine	0.002862578	0.001999435	0.002079569	0.00294821	0.003675062	0.002918129	0.002663067	0.002753791	0.002958419	0.002637148	0.002258665	0.003234039
3[13C]adenosine	0.000784121	0.000266562	0.000345441	0.001213651	0.001901578	0.001590773	0	5.74064E-05	0	0	0	0
4[13C]adenosine	0.002188457	0.000283417	0.001400168	0.002952132	0.003658477	0.002129402	0	2.2527E-05	0	0	0	0
5[13C]adenosine	0.028694399	0.031837725	0.030752857	0.070717196	0.074417195	0.071924174	0.002288085	0.004114643	0.003796381	0.001934375	0.002952749	0.002686485
6[13C]adenosine	0	0	0	0	0	0	0	0	0	0	0	0
7[13C]adenosine	0	0	0	0	0	0	0	0	0	0	4.05958E-05	0
8[13C]adenosine	0	0	0	0	0	0	0	0	0	0	0	0
9[13C]adenosine	0	0	0	0	0	0	0	0	0	0	0	0
10[13C]adenosine	5.02105E-05	0	0	0	0	0	0	0	0	0	0	0
heptadecanoyl carnitine	0.851778232	0.665329583	0.96510047	0.984936071	0.654073764	0.819793747	0.628133946	0.717799442	0.749749785	0.984729895	1	0.974810138
1[13C]heptadecanoyl carnitine	0	0	0	0.015063929	0	0	0	0	0	0	0	0
2[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
4[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
6[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
7[13C]heptadecanoyl carnitine	0.000415052	0.000937154	9.77218E-05	0	0.000727528	0	0.001016473	0.000790226	0.000700757	4.27545E-05	0	7.05323E-05
8[13C]heptadecanoyl carnitine	0.147806716	0.333733263	0.034801809	0	0.259082952	0.000417134	0.361979629	0.281410332	0.249549458	0.01522735	0	0.025119329
9[13C]heptadecanoyl carnitine	0	0	0	0	0	0.179789119	0	0	0	0	0	0
10[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
11[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
12[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
13[13C]heptadecanoyl carnitine	0	0	0	0	0	0	6.03306E-06	0	0	0	0	0
14[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0.008863919	0	0	0	0	0
15[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
16[13C]heptadecanoyl carnitine	0	0	0	0	2.16114E-05	0	0	0	0	0	0	0
17[13C]heptadecanoyl carnitine	0	0	0	0	0.086094144	0	0	0	0	0	0	0
18[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
19[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
20[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
21[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
22[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
23[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
24[13C]heptadecanoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
adenine	0.999831442	0.999888236	0.999951038	0.999929232	0.999885704	0.999968908	0.99983757	0.999613732	0.999434026	0.999655894	0.999548435	0.99940045
1[13C]adenine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]adenine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]adenine	3.08898E-05	0	0	0	0	0	3.78346E-05	0	0	7.49882E-05	0	0
4[13C]adenine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]adenine	0.000137668	0.000111764	4.89624E-05	7.07685E-05	0.000114296	3.1092E-05	0.000124596	0.000386268	0.000565974	0.000269118	0.000451565	0.00059955
GSSG	0.909774212	0.924661772	0.897676911	0.881912354	0.880095662	0.876344833	0.89097244	0.888624931	0.883097818	0.816307268	0.818530148	0.82099715
1[13C]glutathione disulfide_pos	0.027872041	0.020445519	0.028110863	0.023783648	0.026240477	0.025796383	0.024883441	0.037532118	0.025906768	0.031857276	0.033464388	0.030312594
2[13C]glutathione disulfide_pos	0.029161644	0.031187797	0.045547811	0.067462495	0.06668804	0.067945943	0.065293133	0.053662099	0.068178657	0.098280368	0.095035678	0.092959931
3[13C]glutathione disulfide_pos	0.018147079	0.011917244	0.012868024	0.01248949	0.009693596	0.009480426	0.011220649	0.013164438	0.010764599	0.026131624	0.022499525	0.025747522
4[13C]glutathione disulfide_pos	0.013790128	0.010865156	0.013813155	0.01303067	0.015225473	0.017404351	0.007384547	0.005758829	0.009956488	0.020277113	0.022428511	0.02151383
5[13C]glutathione disulfide_pos	0.001254895	0.00092251	0.001983236	0.001321343	0.00156762	0.003028064	0.00024579	0.001257585	0.002095671	0.006759956	0.006516713	0.006784626
6[13C]glutathione disulfide_pos	0	0	0	0	0.000489132	0	0	0	0	0.000386394	0.001525037	0.001684348
7[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
8[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
9[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
10[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
11[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
12[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
13[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
14[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
15[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
16[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
17[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
18[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
19[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
20[13C]glutathione disulfide_pos	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxybutyrylcarnitine	0.625180173	0.641858573	0.650780072	0.599991663	0.559890831	0.574400334	0.972775721	0.969859257	0.947022013	0.801978681	0.744363305	0.747062856
3-Hydroxybutyrylcarnitine-1	0	0.049551019	0	0	0	0	0	0	0	0	0	0.003254062
3-Hydroxybutyrylcarnitine-2	0.180609899	0.122804888	0.161490043	0.155604774	0.177002798	0.154890434	0.019897596	0.025095116	0.033502927	0.136825324	0.172333754	0.146778021
3-Hydroxybutyrylcarnitine-3	0.011942737	0.009250808	0.007645778	0	0.005884132	0.051393678	0	0	0	0	0	0
3-Hydroxybutyrylcarnitine-4	0.182267191	0.176534712	0.180084107	0.244403563	0.257222239	0.212566212	0	0	0.012024931	0.057239397	0.08330294	0.079811621
3-Hydroxybutyrylcarnitine-5	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxybutyrylcarnitine-6	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxybutyrylcarnitine-7	0	0	0	0	0	0	1.68328E-07	1.15719E-07	0	0	0	0
3-Hydroxybutyrylcarnitine-8	0	0	0	0	0	0.006749342	0.007326515	0.005045511	0.007450129	0.003956598	0	0
3-Hydroxybutyrylcarnitine-9	0	0	0	0	0	0	0	0	0	0	0	2.92992E-08
3-Hydroxybutyrylcarnitine-10	0	0	0	0	0	0	0	0	0	0	0	0.023093411
3-Hydroxybutyrylcarnitine-11	0	0	0	0	0	0	0	0	0	0	0	0
GSH	0.952844936	0.957701602	0.953201093	0.945605279	0.946997181	0.942609868	0.950371693	0.954638213	0.947304751	0.910536123	0.920444492	0.915231406
1[13C]glutathione	0.000852856	0.000115619	0	0	0.000443815	0.000263241	0.000770848	0	6.77388E-06	0.005279457	0.000764369	0.002648218
2[13C]glutathione	0.033655659	0.030870902	0.033327909	0.040220245	0.038861309	0.042063493	0.039152496	0.034440203	0.039063006	0.05867971	0.055399328	0.057634611
3[13C]glutathione	0.00523679	0.004702101	0.005599674	0.005482864	0.005217364	0.005798544	0.00553486	0.005862365	0.006415002	0.011736574	0.010525494	0.010954153
4[13C]glutathione	0.006050028	0.005576699	0.006418538	0.007133374	0.00675627	0.007359975	0.003941417	0.00424049	0.005388481	0.01086401	0.010037931	0.010251201
5[13C]glutathione	0.00132398	0.001033078	0.001452785	0.001558238	0.001711655	0.001904878	0	0.000818729	0.001632121	0.002904127	0.0027588	0.003237245
6[13C]glutathione	0	0	0	0	0	0	0	0	0	0	0	0
7[13C]glutathione	0	0	0	0	0	0	0	0	0	0	0	0
8[13C]glutathione	3.57514E-05	0	0	0	1.24058E-05	0	0.000228686	0	0.000189866	0	6.95858E-05	4.31656E-05
9[13C]glutathione	0	0	0	0	0	0	0	0	0	0	0	0
10[13C]glutathione	0	0	0	0	0	0	0	0	0	0	0	0
N6N6N6-Trimethyl-L-lysine	0.999619913	1	0.999532274	1	0.999545962	0.999002157	0.999618591	0.990310784	0.996030124	0.999789587	0.999800711	1
1[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0.009689216	0.003969876	0	0	0
3[13C]N6N6N6-Trimethyl-L-lysine	0.000380087	0	0.000467726	0	0.000454038	0.000997843	0.000381409	0	0	0.000210413	0.000199289	0
4[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
6[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
7[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
8[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
9[13C]N6N6N6-Trimethyl-L-lysine	0	0	0	0	0	0	0	0	0	0	0	0
O-acetylcarnitine	0.478019537	0.47228818	0.476895015	0.310015024	0.30805735	0.308463584	0.793189179	0.794151333	0.787390386	0.58409504	0.56233771	0.569687456
O-acetylcarnitine-1	0.031378398	0.031397337	0.031339715	0.027658182	0.027029857	0.027034449	0.006106109	0.005486185	0.00651831	0.013562715	0.014503968	0.014641205
O-acetylcarnitine-2	0.490602064	0.496314483	0.49176527	0.662326795	0.664912793	0.664493399	0.200601474	0.200259796	0.2060639	0.402342245	0.423120616	0.415671339
O-acetylcarnitine-3	0	0	0	0	0	0	0	0	0	0	0	0
O-acetylcarnitine-4	0	0	0	0	0	0	0	0	0	0	0	0
O-acetylcarnitine-5	0	0	0	0	0	8.56813E-06	0.000103238	5.63247E-05	2.74045E-05	0	3.77065E-05	0
O-acetylcarnitine-6	0	0	0	0	0	0	0	0	0	0	0	0
O-acetylcarnitine-7	0	0	0	0	0	0	0	4.63616E-05	0	0	0	0
O-acetylcarnitine-8	0	0	0	0	0	0	0	0	0	0	0	0
O-acetylcarnitine-9	0	0	0	0	0	0	0	0	0	0	0	0
carnitine	0.999799334	1	1	1	1	0.999848152	1	1	1	1	0.999311942	1
1[13C]carnitine	0.000200666	0	0	0	0	0.000151848	0	0	0	0	0.000688058	0
2[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
4[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
6[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
7[13C]carnitine	0	0	0	0	0	0	0	0	0	0	0	0
methionine	0.99900029	0.998619679	0.997038748	0.999435574	0.998694471	0.997951077	0.999146278	0.999252434	0.999207321	0.998715807	0.999253345	0.999155149
1[13C]methionine	0	0	0	0	0	0	0	0	0	0.000438002	0	0
2[13C]methionine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]methionine	0	0	0	0	0	0	0	0	0	0	0	0
4[13C]methionine	0.00099971	0.001380321	0.002961252	0.000564426	0.001305529	0.002048923	0.000853722	0.000747566	0.000792679	0.000846191	0.000746655	0.000844851
5[13C]methionine	0	0	0	0	0	0	0	0	0	0	0	0
S-adenosyl-L-methionine	0.988459642	0.996666124	0.993034497	0.979838596	0.978712249	0.978907585	0.978192029	0.97505756	0.983791407	0.98422563	0.991265725	0.994959242
1[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
3[13C]S-adenosyl-L-methionine	0	0	0	5.43215E-05	0	0	0	0	0	0	0	0
4[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
5[13C]S-adenosyl-L-methionine	0.006753741	0.003333876	0.005599053	0.018192414	0.019259426	0.020725669	0	0.00484738	0	0.000904141	0.000488459	0.000527067
6[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	5.97196E-06	0	0	0
7[13C]S-adenosyl-L-methionine	0.004786617	0	0.00136645	0.001914669	0.002028325	0.000366746	0.020608339	0.018107399	0.016202621	0.014870229	0.008245816	0.004513691
8[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0.001199632	0	0	0	0	0
9[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
10[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
11[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
12[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
13[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	2.54127E-09	0	0	0	0
14[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0.001987659	0	0	0	0
15[13C]S-adenosyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0
S-methyl-5-thioadenosine	0.987388303	0.985829589	0.987547717	0.962495863	0.964016511	0.960702014	1	0.999391334	1	1	0.998168788	0.999639986
1[13C]S-methyl-5-thioadenosine	0	0	0	0	0	0	0	0	0	0	0	0
2[13C]S-methyl-5-thioadenosine	0.000902994	0.001430417	0.000971384	0.001770664	0.002407393	0.002049496	0	0	0	0	0.000559199	0.00019244
3[13C]S-methyl-5-thioadenosine	0	0	3.23437E-05	0.001875208	0.001133042	0.001601274	0	0	0	0	0	2.88601E-06
4[13C]S-methyl-5-thioadenosine	0.000350118	0.000163646	0	0.002060527	0.001903644	0.002289672	0	0	0	0	0	0
5[13C]S-methyl-5-thioadenosine	0.011358585	0.012226581	0.011448555	0.031492429	0.030146403	0.032712199	0	0	0	0	0	0
6[13C]S-methyl-5-thioadenosine	0	4.25156E-05	0	0.000305311	0.000393006	0.000431053	0	0.000608666	0	0	0.001272013	0.000164688
7[13C]S-methyl-5-thioadenosine	0	0.000147993	0	0	0	0	0	0	0	0	0	0
8[13C]S-methyl-5-thioadenosine	0	0	0	0	0	0	0	0	0	0	0	0
9[13C]S-methyl-5-thioadenosine	0	0	0	0	0	0	0	0	0	0	0	0
10[13C]S-methyl-5-thioadenosine	0	0.000159258	0	0	0	0.000214292	0	0	0	0	0	0
11[13C]S-methyl-5-thioadenosine	0	0	0	0	0	0	0	0	0	0	0	0
NAD+	0.746996841	0.759279366	0.744555172	0.636251796	0.645365105	0.634836861	0.884853276	0.88162726	0.888871248	0.913353817	0.913323121	0.919926299
1[13C]NAD+	0.016195542	0.019237294	0.023161589	0.017346991	0.022676795	0.007084796	0.016235201	0.020954471	0.015029734	0.021026828	0.016782478	0.014616844
2[13C]NAD+	0.029708786	0.028159374	0.02628181	0.024006918	0.024671782	0.030630562	0.043859317	0.044737677	0.043954015	0.030552345	0.031928961	0.029554571
3[13C]NAD+	0.008309766	0.007969004	0.008389245	0.013013093	0.011177869	0.012367689	0.008616835	0.008901457	0.010950145	0.006166866	0.008618815	0.008639561
4[13C]NAD+	0.019654498	0.019317551	0.018534694	0.020839643	0.02172817	0.023295963	0.0065755	0.006117595	0.002277569	0.003725029	0.003242429	0.002929015
5[13C]NAD+	0.17200176	0.160312283	0.171774143	0.268685455	0.256152791	0.269020151	0.03985987	0.037423331	0.037888063	0.02480339	0.026104196	0.02433371
6[13C]NAD+	0.00209746	0.001908106	0.00233529	0.003727391	0.003793721	0.005384828	0	0	0.001029227	0	0	0
7[13C]NAD+	0.004467912	0.002521068	0.003951637	0.007241248	0.005487715	0.005674181	0	0.000238209	0	0	0	0
8[13C]NAD+	0	0	0	0	0.000921103	0	0	0	0	0	0	0
9[13C]NAD+	0	0	0	0	0.000297146	0.001349643	0	0	0	0	0	0
10[13C]NAD+	0.000567434	0.001295953	0.00101642	0.008887465	0.007727803	0.010355327	0	0	0	0	0	0
11[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
12[13C]NAD+	0	0	0	0	0	0	0	0	0	1.37125E-07	0	0
13[13C]NAD+	0	0	0	0	0	0	0	0	0	0.000371587	0	0
14[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
15[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
16[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
17[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
18[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
19[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
20[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
21[13C]NAD+	0	0	0	0	0	0	0	0	0	0	0	0
propionyl-carnitine	0.974461066	0.973848647	0.975558187	0.99500297	0.995487371	0.99532292	0.998018239	0.999027735	0.997837679	0.997906771	0.998791174	0.998835253
propionyl-carnitine-1	0.015258775	0.014597085	0.01315002	0.003925478	0.001772837	0.001001332	0.000393899	0	0	0.001028417	0.000670086	0.000278863
propionyl-carnitine-2	0.006656351	0.007766649	0.007899918	0	0.001593637	0.002591624	0	3.81531E-05	0.001028124	0.000421456	0	0
propionyl-carnitine-3	0.003439349	0.003465985	0.003266118	0.001071552	0.001089792	0.001052707	0	0	0	2.68256E-05	0.0002499	0.000101198
propionyl-carnitine-4	0	0	0	0	0	0	0	0	0	0	0	0
propionyl-carnitine-5	0.000184458	0.000321634	0.000125757	0	5.6362E-05	3.14177E-05	0.001464708	0.000934112	0.001134196	0.00061653	0.00028884	0.000716613
propionyl-carnitine-6	0	0	0	0	0	0	0	0	0	0	0	0
propionyl-carnitine-7	0	0	0	0	0	0	0.000123154	0	0	0	0	6.80727E-05
propionyl-carnitine-8	0	0	0	0	0	0	0	0	0	0	0	0
propionyl-carnitine-9	0	0	0	0	0	0	0	0	0	0	0	0
propionyl-carnitine-10	0	0	0	0	0	0	0	0	0	0	0	0
N-acetylneuraminic acid	0.962682555	0.965394603	0.965432725	0.967640736	0.970909484	0.968740804	0.960277551	0.963192036	0.962796164	0.972794059	0.976050607	0.975042795
N-acetylneuraminic acid-1	0	0	0	0	0	0	0	0	0	0.001220449	0.000197063	0
N-acetylneuraminic acid-2	0.01197122	0.011242922	0.012796982	0.01232489	0.012702022	0.011551364	0.027255045	0.028351453	0.028221753	0.013872254	0.012724458	0.012573242
N-acetylneuraminic acid-3	0.016719869	0.016530474	0.017269235	0.017425052	0.015170604	0.018191913	0.006033537	0.004695672	0.006005466	0.011199183	0.009791665	0.010650581
N-acetylneuraminic acid-4	0	0	0	0	0	0	0	0	0	0	0	0
N-acetylneuraminic acid-5	0.000430749	0	0.000458064	0	0	0	0	0.00133495	0	0	0	0
N-acetylneuraminic acid-6	0.003452909	0.002848516	0.001351399	0.000772828	0.000213892	0	0.004093903	0.000598334	0.000946998	0	0	0.00031483
N-acetylneuraminic acid-7	0.000153763	9.351E-05	0.000351283	0	0	0	0.000264151	0.000883834	0.001057793	0	0	0
N-acetylneuraminic acid-8	0.002410459	0.001812603	0.000915063	0	0.000219059	0	0.00083256	0	0.000544096	0.000206478	0	0
N-acetylneuraminic acid-9	0.001398822	0.001243088	0.001425248	0.001069376	0.000413127	0.001099157	0	0.00094372	0.000427731	0.000366799	0.000905468	0.001026019
N-acetylneuraminic acid-10	0.000586918	0.000834284	0	0.000204869	0	0.000416761	0.001243253	0	0	0.000340777	0.000330737	0.000392532
N-acetylneuraminic acid-11	0.000192736	0	0	0.000562249	0.000371813	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Chemical Formula	HMDB	PubChem	KEGG	HMDB	PubChem	KEGG
serine	C3H7NO3	HMDB00187	5951	C00065
1[13C]serine	C3H7NO3	HMDB00187	5951	C00065
2[13C]serine	C3H7NO3	HMDB00187	5951	C00065
3[13C]serine	C3H7NO3	HMDB00187	5951	C00065
proline	C5H9NO2	HMDB00162	145742	C00148
1[13C]proline	C5H9NO2	HMDB00162	145742	C00148
2[13C]proline	C5H9NO2	HMDB00162	145742	C00148
3[13C]proline	C5H9NO2	HMDB00162	145742	C00148
4[13C]proline	C5H9NO2	HMDB00162	145742	C00148
5[13C]proline	C5H9NO2	HMDB00162	145742	C00148
glutamine	C5H10N2O3	HMDB00641	5961	C00064
1[13C]glutamine	C5H10N2O3	HMDB00641	5961	C00064
2[13C]glutamine	C5H10N2O3	HMDB00641	5961	C00064
3[13C]glutamine	C5H10N2O3	HMDB00641	5961	C00064
4[13C]glutamine	C5H10N2O3	HMDB00641	5961	C00064
5[13C]glutamine	C5H10N2O3	HMDB00641	5961	C00064
glycine	C2H5NO2	HMDB00123	750	C00037
1[13C]glycine	C2H5NO2	HMDB00123	750	C00037
2[13C]glycine	C2H5NO2	HMDB00123	750	C00037
Betaine	C5H11NO2	HMDB0000043	247	C00719                      
1[13C]betaine	C5H11NO2	HMDB0000043	247	C00719                      
2[13C]betaine	C5H11NO2	HMDB0000043	247	C00719                      
3[13C]betaine	C5H11NO2	HMDB0000043	247	C00719                      
4[13C]betaine	C5H11NO2	HMDB0000043	247	C00719                      
5[13C]betaine	C5H11NO2	HMDB0000043	247	C00719                      
choline	C5H13NO	HMDB00097	305	C00114
1[13C]choline	C5H13NO	HMDB00097	305	C00114
2[13C]choline	C5H13NO	HMDB00097	305	C00114
3[13C]choline	C5H13NO	HMDB00097	305	C00114
4[13C]choline	C5H13NO	HMDB00097	305	C00114
5[13C]choline	C5H13NO	HMDB00097	305	C00114
adenosine	C10H13N5O4	HMDB00050	60961	C00212
1[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
2[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
3[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
4[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
5[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
6[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
7[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
8[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
9[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
10[13C]adenosine	C10H13N5O4	HMDB00050	60961	C00212
heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
1[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
2[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
3[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
4[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
5[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
6[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
7[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
8[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
9[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
10[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
11[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
12[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
13[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
14[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
15[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
16[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
17[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
18[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
19[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
20[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
21[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
22[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
23[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
24[13C]heptadecanoyl carnitine	C24H47NO4	HMDB06210	53477803	NA
adenine	C5H5N5	HMDB00034	190	C00147
1[13C]adenine	C5H5N5	HMDB00034	190	C00147
2[13C]adenine	C5H5N5	HMDB00034	190	C00147
3[13C]adenine	C5H5N5	HMDB00034	190	C00147
4[13C]adenine	C5H5N5	HMDB00034	190	C00147
5[13C]adenine	C5H5N5	HMDB00034	190	C00147
GSSG	C20H32N6O12S2	HMDB03337	975	C00127
1[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
2[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
3[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
4[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
5[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
6[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
7[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
8[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
9[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
10[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
11[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
12[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
13[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
14[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
15[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
16[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
17[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
18[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
19[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
20[13C]glutathione disulfide_pos	C20H32N6O12S2	HMDB03337	975	C00127
3-Hydroxybutyrylcarnitine	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-1	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-2	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-3	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-4	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-5	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-6	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-7	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-8	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-9	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-10	C11H21NO5	HMDB13127	53481617	NA
3-Hydroxybutyrylcarnitine-11	C11H21NO5	HMDB13127	53481617	NA
GSH	C10H17N3O6S	HMDB0000125	124886	C00051                      
1[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
2[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
3[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
4[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
5[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
6[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
7[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
8[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
9[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
10[13C]glutathione	C10H17N3O6S	HMDB0000125	124886	C00051                      
N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
1[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
2[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
3[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
4[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
5[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
6[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
7[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
8[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
9[13C]N6N6N6-Trimethyl-L-lysine	C9H20N2O2	HMDB01325	440120	C03793
O-acetylcarnitine	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-1	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-2	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-3	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-4	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-5	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-6	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-7	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-8	C9H17NO4	HMDB00201	1	C02571
O-acetylcarnitine-9	C9H17NO4	HMDB00201	1	C02571
carnitine	C7H15NO3	HMDB00062	2724480	C15025
1[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
2[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
3[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
4[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
5[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
6[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
7[13C]carnitine	C7H15NO3	HMDB00062	2724480	C15025
methionine	C5H11NO2S	HMDB00696	6137	C00073
1[13C]methionine	C5H11NO2S	HMDB00696	6137	C00073
2[13C]methionine	C5H11NO2S	HMDB00696	6137	C00073
3[13C]methionine	C5H11NO2S	HMDB00696	6137	C00073
4[13C]methionine	C5H11NO2S	HMDB00696	6137	C00073
5[13C]methionine	C5H11NO2S	HMDB00696	6137	C00073
S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
1[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
2[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
3[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
4[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
5[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
6[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
7[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
8[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
9[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
10[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
11[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
12[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
13[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
14[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
15[13C]S-adenosyl-L-methionine	C15H22N6O5S	HMDB01185	16757548	C00019
S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
1[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
2[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
3[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
4[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
5[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
6[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
7[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
8[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
9[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
10[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
11[13C]S-methyl-5-thioadenosine	C11H15N5O3S	HMDB01173	439176	C00170
NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
1[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
2[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
3[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
4[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
5[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
6[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
7[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
8[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
9[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
10[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
11[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
12[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
13[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
14[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
15[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
16[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
17[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
18[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
19[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
20[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
21[13C]NAD+	C21H27N7O14P2	HMDB00902	5893	C00003
propionyl-carnitine	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-1	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-2	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-3	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-4	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-5	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-6	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-7	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-8	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-9	C10H19NO4	HMDB00824	107738	C03017
propionyl-carnitine-10	C10H19NO4	HMDB00824	107738	C03017
N-acetylneuraminic acid	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-1	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-2	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-3	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-4	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-5	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-6	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-7	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-8	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-9	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-10	C11H19NO9	HMDB0000773	3568	C00270
N-acetylneuraminic acid-11	C11H19NO9	HMDB0000773	3568	C00270
METABOLITES_END
#END