#METABOLOMICS WORKBENCH xliu68_20220414_115257_mwtab.txt DATATRACK_ID:3201 STUDY_ID:ST002152 ANALYSIS_ID:AN003524 PROJECT_ID:PR001365
VERSION             	1
CREATED_ON             	April 25, 2022, 9:33 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics analysis of mouse liver with or without SIRT5 deficiency
PR:PROJECT_SUMMARY               	Lysine succinylation is a post-translational modification that has been
PR:PROJECT_SUMMARY               	implicated in the regulation of various metabolic pathways. However, the
PR:PROJECT_SUMMARY               	biological relevance of lysine succinylation remains largely uncertain due to
PR:PROJECT_SUMMARY               	methodological difficulties in determining high-impact succinylation sites. In
PR:PROJECT_SUMMARY               	the present study, multiple high stoichiometry lysine sites were identified in
PR:PROJECT_SUMMARY               	argininosuccinate synthase (ASS1), a key enzyme in urea cycle, are regulated by
PR:PROJECT_SUMMARY               	SIRT5. Metabolomics profiling confirms that SIRT5 deficiency decreases urea
PR:PROJECT_SUMMARY               	cycle activity in liver. Importantly, SIRT5 deficiency compromises ammonia
PR:PROJECT_SUMMARY               	tolerance, and reduces locomotor and exploratory activity in male mice upon
PR:PROJECT_SUMMARY               	high-ammonium diet (HAD) feeding. Therefore, lysine succinylation plays a
PR:PROJECT_SUMMARY               	functionally important role in ammonia metabolism.
PR:INSTITUTE                     	North Carolina State University
PR:LAST_NAME                     	Liu
PR:FIRST_NAME                    	Xiaojing
PR:ADDRESS                       	Polk Hall, RM 128
PR:EMAIL                         	xliu68@ncsu.edu
PR:PHONE                         	9195154387
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of mouse liver with or without SIRT5 deficiency
ST:STUDY_SUMMARY                 	8 Wild-type (WT) and 8 Sirt5-/- (SIRT5 KO) mice on 129 background were
ST:STUDY_SUMMARY                 	maintained on a standard chow diet (Teklad Global 18% Protein Rodent Diet,
ST:STUDY_SUMMARY                 	ENVIGO, Cat.#2018) until they were put on euthanized. Liver metabolites were
ST:STUDY_SUMMARY                 	extracted (5-10 mg) were extracted using 80% methanol/water as the extraction
ST:STUDY_SUMMARY                 	solvent. Metabolite extract was split into two tubes (one for polar metabolite
ST:STUDY_SUMMARY                 	analysis and the other one for acyl-CoA analysis), and then extraction solvent
ST:STUDY_SUMMARY                 	was evaporated using a speed vacuum concentrator. Dry pellets were stored in
ST:STUDY_SUMMARY                 	−80 °C freezer until ready for LC-MS analysis. For acyl-CoA analysis, dry
ST:STUDY_SUMMARY                 	pellets were reconstituted into 30 μL of sample solvent (water containing 50 mM
ST:STUDY_SUMMARY                 	ammonium acetate) per 6 mg tissue, and 8 μL was injected into the LC-MS. For
ST:STUDY_SUMMARY                 	non-acyl-CoA polar metabolite analysis, pellets were reconstituted into 30 μL
ST:STUDY_SUMMARY                 	of sample solvent (water:methanol:acetonitrile, 2:1:1, v/v/v) per 3 mg tissue,
ST:STUDY_SUMMARY                 	and 3 μL was injected into the LC-MS.
ST:INSTITUTE                     	North Carolina State University
ST:LAST_NAME                     	Liu
ST:FIRST_NAME                    	Xiaojing
ST:ADDRESS                       	Polk Hall, RM 128
ST:EMAIL                         	xliu68@ncsu.edu
ST:PHONE                         	9195154387
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
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           	-	WT_1.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_1.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_2.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_2.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_3.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_3.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_4.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_4.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_5.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_5.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_6.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_6.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_7.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_7.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_8.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_8.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_1.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_1.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_2.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_2.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_3.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_3.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_4.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_4.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_5.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_5.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_6.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_6.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_7.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_7.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_8.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_8.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_1_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_1_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_2_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_2_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_3_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_3_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_4_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_4_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_5_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_5_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_6_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_6_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_7_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_7_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_8_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_8_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_1_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_1_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_2_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_2_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_3_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_3_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_4_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_4_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_5_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_5_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_6_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_6_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_7_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_7_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_8_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_8_luna.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Wild-type (WT) and Sirt5-/- (SIRT5 KO) mice on 129 background were maintained on
CO:COLLECTION_SUMMARY            	a standard chow diet (Teklad Global 18% Protein Rodent Diet, ENVIGO, Cat.#2018)
CO:COLLECTION_SUMMARY            	until they were euthanized. Metabolites extracted from eight WT and eight
CO:COLLECTION_SUMMARY            	Sirt5-/- mouse livers were analyzed by LC/MS. Intracellular metabolites and
CO:COLLECTION_SUMMARY            	acyl-CoA from cells were harvested as described previously using 80%
CO:COLLECTION_SUMMARY            	methanol/water as solvent (PMID: 24410464, PMID: 24894601, PMID: 25795660) and
CO:COLLECTION_SUMMARY            	dry pellets were stored in -80 °C freezer until ready for LC-MS analysis. For
CO:COLLECTION_SUMMARY            	acyl-CoA and 5-methyltetrahydrofolate analysis, dry pellets were reconstituted
CO:COLLECTION_SUMMARY            	into 30 μL of sample solvent (water containing 50 mM ammonium acetate), and 8
CO:COLLECTION_SUMMARY            	μL was injected into the LC-MS. For non-acyl-CoA polar metabolite analysis,
CO:COLLECTION_SUMMARY            	pellets were reconstituted into 30 μL of sample solvent
CO:COLLECTION_SUMMARY            	(water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was injected into the
CO:COLLECTION_SUMMARY            	LC-MS.
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	Eight Wild-type (WT) and eight Sirt5-/- (SIRT5 KO) mice on 129 background were
TR:TREATMENT_SUMMARY             	maintained on a standard chow diet (Teklad Global 18% Protein Rodent Diet,
TR:TREATMENT_SUMMARY             	ENVIGO, Cat.#2018) until they were euthanized. Mice had free access to food and
TR:TREATMENT_SUMMARY             	water. Mouse body weight and food intake were monitored weekly.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites and acyl-CoA from mouse liver tissues were harvested
SP:SAMPLEPREP_SUMMARY            	as described previously using 80% methanol/water as solvent (PMID: 24410464,
SP:SAMPLEPREP_SUMMARY            	PMID: 24894601, PMID: 25795660) and dry pellets were stored in -80 °C freezer
SP:SAMPLEPREP_SUMMARY            	until ready for LC-MS analysis. For acyl-CoA and 5-methyltetrahydrofolate
SP:SAMPLEPREP_SUMMARY            	analysis, dry pellets were reconstituted into 30 μL of sample solvent (water
SP:SAMPLEPREP_SUMMARY            	containing 50 mM ammonium acetate), and 8 μL was injected into the LC-MS. For
SP:SAMPLEPREP_SUMMARY            	non-acyl-CoA polar metabolite analysis, pellets were reconstituted into 30 μL
SP:SAMPLEPREP_SUMMARY            	of sample solvent (water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was
SP:SAMPLEPREP_SUMMARY            	injected into the LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC method is for general metabolomics analysis.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters Xbridge amide (100 × 2.1 mm i.d., 3.5 μm)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	It was operated in the full-scan mode with a scan range of 60-900 and the
MS:MS_COMMENTS                   	resolution set at 70 000 (at m/z 200).LC-MS data were analyzed using Sieve 2.0
MS:MS_COMMENTS                   	(Thermo Scientific), and the integrated area under metabolite peak was used to
MS:MS_COMMENTS                   	compare the relative abundance of each metabolite in different samples in the
MS:MS_COMMENTS                   	same batch.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ion counts
MS_METABOLITE_DATA_START
Samples	WT_1.raw	WT_2.raw	WT_3.raw	WT_4.raw	WT_5.raw	WT_6.raw	WT_7.raw	WT_8.raw	KO_1.raw	KO_2.raw	KO_3.raw	KO_4.raw	KO_5.raw	KO_6.raw	KO_7.raw	KO_8.raw
Factors	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout
Glycolate	95295.7993	107709.5339	98738.72435	115782.3837	104127.9983	105951.1735	141561.3131	115062.8052	82331.17325	99233.6721	95824.4654	100289.0073	128710.8703	135484.0017	141279.3519	128374.1008
Oxalate	164503.5439	163118.2416	153359.0424	143377.361	166583.962	168470.6185	154766.2414	172345.3601	150104.5787	203084.0613	171658.7166	155649.4858	175858.3658	163773.4363	186783.5376	163370.8581
Hypotaurine	365066.0315	1751516.839	330310.6345	957136.1421	1549945.022	244345.7502	1346338.664	823286.2214	652013.5355	35541.1269	156980.4432	756605.4391	1779394.734	24744.55655	552559.2611	283859.9984
Taurine	52904217.2	72707898.33	49836583.8	60163822.18	46523015.31	63535819.47	64133073.61	42443793.39	45228381.94	44651875.07	62290082.87	49183453.07	62458096.37	57154610.27	54177414.61	50727859.81
C3H4O2(3)	1853471.439	2343213.205	1571209.736	2432653.441	1420401.234	1839979.908	1930868.529	1735945.883	1411600.032	2155321.204	1926658.917	1647808.453	1968627.438	2096599.041	1735021.924	2096420.354
C3H6O2(4)	466471.8628	700871.6281	612775.2077	884076.387	626324.7297	565935.0852	625538.2246	812195.5435	506098.4843	513651.019	609333.3037	644243.9909	770401.0167	867539.6248	800078.955	1127195.755
3-Sulfino-L-alanine	357321.888	583210.9791	444789.63	648821.0686	378194.9621	253710.1769	417446.6734	360682.5208	324940.4894	261933.5612	279877.3509	309606.8826	424879.2461	193837.2094	331875.4665	323337.5806
3-Sulfonatolactate	129918.2085	311526.2646	112447.9879	279337.3745	80560.2879	216922.7343	188158.955	130994.678	72691.54755	142194.3835	184113.2953	57707.44115	102882.3559	290193.4443	290655.4663	190785.1606
Glycerol 3-phosphate	219645.3878	735437.3524	1456343.69	779810.1732	803989.2287	847274.7864	1218090.323	1975283.866	1627460.981	2002190.24	2992529.266	1724970.667	714443.1414	3605983.224	3775087.718	4402827.023
2-Amino-3-oxobutanoic acid	139468.2446	185840.5965	143983.7709	198548.1201	150885.5246	133833.6958	141088.2535	137234.191	116172.0794	137274.4668	123772.2682	108060.8359	119964.618	173288.6852	166327.5825	153621.4658
3-(Methylthio)propionate	979354.2795	903912.9132	929523.922	849874.4205	873636.4147	860223.3216	826286.4683	886416.4806	1012282.306	930228.4048	900395.9923	863496.6787	835789.3178	821529.4443	834306.5851	852871.4167
Erythrulose	1685206.289	2338931.515	1502816.446	2539219.305	1403917.896	1985029.799	2002552.721	1844786.292	1425318.118	2287087.094	2045611.978	1606580.725	1996856.007	2266150.545	1892071.442	2138379.699
Malate	42073223.82	55177470.1	40029827.04	51588662.16	32186994.76	27144226.03	39863179.39	27204145.3	28615126.24	27071757.04	33670891.35	33905452.93	44014924.88	29368307.42	28051454.5	41797654.41
Threonate	1836674.938	2866890.191	1067535.873	1547496.655	1768553.457	1492813.745	1757526.196	1392028.934	1554308.387	3616235.517	1652652.644	1420089.639	2305807.019	2883621.518	1516420.214	1656240.508
Erythrose 4-phosphate	59724.0596	80703.95125	43497.95725	61548.13435	40996.35005	35470.02955	54803.3664	19012.3902	47094.80725	51887.58625	41299.3623	37514.2049	44956.75835	37747.21755	28837.28	34440.10245
3-Methyl-2-oxobutanoate	278921.0996	283197.7762	302662.658	281829.2717	283048.8926	301479.7204	311754.2313	297595.2254	271751.6849	272644.51	289317.5895	282901.8409	295376.7628	296492.6105	370238.2146	308144.2137
Beta-hydroxy-beta-methylbutyrate	583587.0319	763676.2263	553076.3569	576720.7413	621950.1332	433847.2044	612212.9933	503441.9626	468306.8243	566274.4267	407827.1976	426283.6556	486824.0011	360464.2869	522186.9176	514195.5531
C5H9NO3(5)	355050.4267	453132.2553	351516.9431	392233.7994	255806.3697	157816.8247	347063.9065	252318.4413	160926.5385	124186.3507	204726.3138	247614.7082	283488.6694	127682.1469	289484.8111	245883.4019
2-Oxoglutaramate	48618.93865	60009.9359	38545.567	57874.37235	39977.2953	42052.76485	52394.258	40109.5243	39061.2901	52230.81795	37383.03905	35403.79885	44743.32675	48238.85705	49427.3109	44342.8324
2-Oxoglutarate	192998.5054	260144.4856	185982.6164	226608.3645	232389.1541	263594.6797	195405.4119	173336.7246	221829.5935	268308.4169	271714.7671	370819.7717	240916.4519	289278.9328	140126.5171	272329.8029
Xanthine	8885557.594	11027755.29	6486148.998	10567419.09	7043077.276	4877953.705	7683530.454	4364852.171	5803167.174	7485676.533	5388308.948	4729696.288	6479623.48	3368168.446	4835444.363	5138888.689
Orotate	518479.8629	584900.8357	446843.2499	540133.6867	518380.9438	304485.324	415692.7669	450124.802	386667.6852	209359.207	371024.4895	501745.7015	395948.7479	160829.5382	210256.7077	285514.6325
7,9-Dihydro-1H-purine-2,6,8,8(3H)-trione	87292.12955	254606.8496	146480.7155	314721.9218	98775.86955	137526.1642	152248.4184	242763.8287	106726.5026	153369.3898	149636.5614	144068.3966	349585.904	255216.8179	229665.1851	434511.8496
N-Carbamoyl-aspartate	30377.7887	49917.61575	20327.1185	41435.58085	44424.6837	8468.48535	39024.04485	36700.54325	19284.1225	1000	16090.67615	35918.68385	34181.09865	3290.86705	3812.48645	13433.508
2-Hydroxy-4-methylpentanoate	147921.1667	165308.4768	135172.2467	138230.5771	147074.8066	134291.9565	160870.1469	142167.5356	172591.0263	154073.3129	130298.4614	127417.9553	152421.8735	153666.5186	161739.5708	145252.8467
4-Nitrophenolate	77231.6712	90414.81265	87964.014	80484.62445	80935.57235	83829.1795	86929.64765	88398.8211	80832.7	91574.8765	81387.95945	84252.51665	87735.3	71514.09635	76817.6659	79804.6521
2-Methylglutaconic acid	976292.7684	1308121.996	950945.1222	1497386.47	897809.3453	1321511.414	1346982.119	1343523.991	832409.9302	1410527.31	1244701.874	981290.6718	1247376.426	1481124.714	1281028.684	1464334.913
Adipic acid	105078.0453	150084.283	168737.7542	163020.688	127878.6903	122501.7641	151264.6316	129762.9281	84750.45175	126328.1424	133742.5111	117358.0707	152383.1858	94336.4475	101808.5702	120696.291
Lysine	1761192.003	3962164.773	1745125.054	2277252.302	1595856.354	1162529.049	2781952.373	1062698.041	929082.7926	1040089.265	991851.2618	1192019.294	1412550.383	1068378.887	1223420.677	1330840.172
2-Aminomuconate	4275.0512	8509.7661	8300.55235	8779.0078	13828.0038	30062.84525	13158.93365	17854.31455	13998.34515	24825.0217	20484.36545	9206.63735	18843.0902	27389.34365	22883.61815	24987.0056
2-Oxoadipate	25235.5119	26625.71405	70896.36335	33605.43365	33138.5613	35323.8843	42027.04625	39977.5229	22870.59145	30121.7969	30520.78215	32750.2908	38057.35005	34595.8717	42682.82835	38891.71465
Arginine	30870.3615	29749.01675	17567.52915	17020.7916	14474.57475	12047.9565	15869.01565	12867.50945	19580.364	16988.97715	11519.826	10395.79845	12624.79005	8943.3145	9393.5951	7872.7135
Oxalatosuccinate	12288.14755	9907.19485	11487.81725	7727.4067	11931.98535	14892.3934	9569.1636	12138.60615	12504.6195	13693.4157	18501.13475	10747.3223	11226.14185	11295.9988	17379.4901	12007.8111
Fucose 1-phosphate	11494.97205	16321.7396	9380.81345	11836.183	12951.72755	15001.39735	16724.15945	7865.4378	10905.95605	13576.73775	12373.97605	11080.06685	10648.0718	18373.9936	21538.2777	12982.61325
Glucosamine 6-phosphate	24666.50915	83023.2948	269933.3385	69825.67385	24738.3847	28753.07235	40296.97295	20236.56435	21103.63455	22836.40975	35612.88955	34595.17335	46334.8066	35033.51895	35368.43625	40764.4693
6-Phosphogluconic acid	92733.8748	187299.8534	95723.2999	201664.9338	112053.2103	106781.8082	117026.1514	89056.51495	52077.36105	96084.89625	93055.54355	60388.3212	146394.5785	88138.7908	136729.2295	114466.1312
4-Hydroxybenzoate/Gentisate aldehyde	117158.374	174660.1107	144179.9279	164980.0803	116521.5409	157168.5298	191453.1918	106931.3936	115575.387	120842.5064	101277.1262	133431.9355	160000.66	114582.8627	133544.7248	122553.9221
3-Hydroxyanthranilate	21033.9464	37757.6725	31144.82345	30129.881	30175.94815	25597.75	30580.46095	29045.29465	24439.3818	28366.90435	24605.3166	27931.1859	28356.25145	21965.39595	28435.62925	23465.3466
Quinolinate	19761.64565	30181.88775	21473.69665	33305.31625	27678.107	26093.4241	35947.4325	29284.2588	27194.16885	28001.47675	23758.1903	28987.0569	29103.94155	27243.49285	25315.31655	34338.32325
N-acetyl-glutamate	3259198.875	3765098.437	2047038.004	3564751.645	1965841.504	863783.9123	3004934.886	1723125.427	1080217.485	550688.7873	786100.8312	1691996.636	1763866.672	495050.4025	1102112.681	1658009.145
Cystathionine	69595.23495	104321.5525	88600.54415	65364.5109	72665.2899	20488.11435	118805.2381	46702.93725	33269.198	12731.84495	22079.9492	57503.04445	59053.54585	13301.94605	30418.15155	47360.4796
Sedoheptulose 7-phosphate	334961.7076	732002.2031	554243.6002	566116.0989	377888.2851	555104.41	551913.4433	342083.2202	393044.4467	338613.1039	623596.6875	292464.1158	693447.1075	324955.7923	442267.6866	645715.1813
Suberic acid	41376.14475	33633.63325	42723.80725	31653.85555	44711.4189	31446.7579	35406.1161	37041.58325	30829.0101	30718.6532	39625.09765	31219.1867	26427.8573	33078.8378	49594.0399	43837.852
4-Pyridoxate	10317.97365	11946.93215	12615.86955	22473.07665	11789.64525	11137.29745	13788.85415	15430.0714	7969.6092	25910.04985	10683.5106	12839.41895	13161.6063	15207.9429	12919.79035	15472.93325
Lipoate	47523.092	52581.2722	69190.16505	69049.65695	37795.5738	45508.51045	44630.1243	34482.77645	38201.2098	46436.21235	47969.28245	30949.4363	52378.3027	45068.3824	55410.24295	48757.04705
Fructoseglycine	43594.5123	142117.2017	55391.1283	179171.6165	53303.2474	32982.82775	28720.42955	19834.58745	49277.2829	62354.99255	55738.02115	37161.61785	61059.89165	32312.75805	63939.6259	35735.24265
Gamma-Glutamyl-cysteine	50312.6832	142849.4208	88170.2553	170452.5032	68284.3585	40744.3012	62588.7838	26183.40155	47226.713	25442.8567	62568.0201	76019.90525	76631.8523	36467.45185	36787.8671	108131.1482
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	12224.297	14991.8305	3530.80385	14787.91035	16306.0229	4331.83755	12074.7678	12730.69405	13585.94565	1000	9629.1506	16037.10775	12641.6077	2290.75515	1734.60605	6714.48105
Nonanoate	2096799.52	2384717.416	1987451.015	1994842.411	1986339.579	2301099.059	2377879.977	1822719.129	1866737.177	1958766.612	2077153.471	1867524.994	2347651.376	1828126.537	2058327.173	1867935.222
(4-Hydroxy-3-methoxyphenyl)acetaldehyde	20530.4357	28773.34435	20651.5799	23971.9628	20394.83375	21930.7132	25295.9347	20734.57975	31397.3212	24991.479	21778.35415	22198.3544	21752.2816	17461.40895	26841.7881	26603.56505
4-Hydroperoxy-2-nonenal	457760.3062	429817.9595	439075.7704	285594.1899	326073.1932	273593.9228	302382.331	266152.1545	300893.6379	296415.8041	530081.8424	242077.5539	257959.5955	236173.9764	494194.5858	246360.3106
Azelaic acid	234800.6298	444352.3775	244311.1383	245900.5784	390848.8199	117077.1768	224237.9889	101695.1437	123272.3695	137563.7584	329485.4845	99504.11545	128465.953	103705.5457	352460.1654	131903.9601
Pantothenate	710327.1643	925133.791	639422.745	977532.8438	523433.6875	517286.6638	685920.3804	520854.9073	516682.9543	494817.6644	430259.2746	399421.2245	596192.6406	225596.742	622735.4196	652709.8172
Deoxyuridine	11350.4495	19039.01435	15567.23045	20367.9753	15855.8135	16507.62185	19988.1305	18551.06855	13268.6019	15542.69135	15612.03955	14408.8454	24860.82465	12507.36995	17183.69545	20352.2067
Gama-glutamyl-aminobutyrate	12305.15295	23534.9201	14480.88375	23958.52485	15300.67405	7307.9967	13926.181	7160.16015	7696.5094	5653.3188	5454.77285	9592.3359	11604.87435	4842.45015	12023.4123	10372.74685
Galactosylglycerol	905280.2358	768824.3051	454527.7495	1188580.639	579096.3014	492491.7367	821340.1947	427269.2068	362860.3474	385046.2668	482082.7734	420795.236	705019.5543	575036.4473	835889.5191	618228.187
[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine	30733.0885	26952.5928	18565.9012	31861.4214	18727.92915	15912.93525	26612.6877	20042.4105	18556.77835	21307.6467	15444.0782	19186.61885	24627.87935	20517.00625	15958.8718	18485.5575
3-Deoxy-glycero-galacto-2-nonulosonic acid	95646.1661	99247.52515	104757.3178	100300.1142	103196.1746	103470.6989	97640.5955	97767.1365	107867.586	112430.5698	108920.7169	99912.3843	94926.7615	107048.3312	115434.6667	103441.5342
CMP	123926.0851	172573.162	153087.1807	143132.5921	138690.3208	144546.6048	156612.1835	78714.4379	133672.8011	97939.11395	158796.7924	97123.3381	164638.1491	177279.6598	198954.6108	138502.8862
UMP	2087265.069	3836325.739	3087477.017	3831729.961	2997473.044	2979062.789	3589733.809	2211492.04	2392851.333	2256688.434	2877761.629	2448956.922	4170208.05	3240038.473	3285447.603	3188907.511
5-Amino-1-(5-Phospho-ribosyl)imidazole-4-carboxamide	55717.98635	97124.8069	96564.50905	104344.0789	73562.4519	55966.83	77880.84385	63993.79185	60998.3947	75235.20295	77084.66355	77622.72265	104801.3742	77112.48915	50569.4106	86554.06395
2-Keto-3-deoxy-glycero-galactononic acid 9-phosphate	623598.8765	584978.5234	499106.0274	236656.0459	435482.8594	537102.8892	519294.1551	162231.103	429358.4792	556800.1711	512614.5712	315114.9144	391563.7376	427900.9997	468262.9214	421172.175
Trans-4,5-epoxy-2(E)-decenal	10752.4115	16559.1782	18238.71215	12691.48725	9841.7305	7781.70515	14556.8888	11596.72785	9504.14485	13561.90565	10402.8613	10056.65705	12428.83315	10359.6287	15935.63235	16098.37615
Caprate	859980.4228	844327.9535	832233.4876	804612.7199	823240.6382	786045.7375	785636.2876	752309.5698	809234.8511	825185.1159	821220.4282	800139.7987	780129.4038	787591.9781	786854.8439	778614.3929
W-hydroxydecanoicacid	64999.41575	47677.41575	38762.2068	32772.4287	30962.58475	29844.50315	40957.91815	24380.33455	43777.5372	40277.16235	50862.51235	29042.24215	33651.3196	27159.26695	55162.68705	26514.2982
Kynurenate	24830.8507	41884.2936	20407.05895	45302.11365	28114.6307	12686.9193	42298.27505	14355.38045	8142.49165	19530.6448	5916.51905	15206.81335	25046.81755	9141.79875	25852.37275	17279.4687
Sebacicacid	126779.5907	160438.2268	124417.3807	151388.4198	119450.7263	91233.4777	155225.1892	96730.0559	88390.459	100542.0794	111412.3106	91403.63235	114163.9421	106269.3783	105689.5272	103576.0006
N(omega)-(Arginino)succinate	16870.6384	43558.72895	21514.7908	41171.10135	24152.821	15487.87695	31749.4477	22443.1512	10798.561	7621.4954	14729.6611	24784.9012	25984.455	10187.0708	14220.3776	16724.0936
Tryptophan	953519.4224	1723967.253	714688.1574	1745943.705	812495.1782	817560.9111	1179799.886	645430.9498	628513.6829	593482.2534	693631.3808	708594.6227	1129024.76	814970.0734	890489.4717	1318583.631
5-Methoxyindoleacetate	22625.42665	31535.5461	23936.50605	39820.7812	25943.43865	15090.17755	33328.48185	10935.8906	30376.53395	47376.65455	11260.22205	17101.93725	27821.3784	3876.1926	23398.8462	35793.94095
Salsolinol 1-carboxylate	47477.35925	176070.4131	48523.23425	146989.7352	36982.4831	40178.0466	71176.87625	18185.81815	27503.9244	26085.52295	15581.8854	22815.30345	35221.41925	27445.21375	40505.9416	34022.75155
Laurate	378272.0712	353839.239	430021.5953	368528.2628	322576.0794	313587.5399	343271.9525	310816.6112	318426.6292	355421.2088	404601.8995	289842.8752	346834.4625	314974.8322	550297.0194	367951.0049
Omega hydroxy dodecanoate (n-C12:0)	101242.0516	48107.784	48117.60505	34094.92165	28117.7307	31136.7586	39024.7314	20496.414	48873.51875	38275.61395	52284.81545	24338.1798	29655.0281	28851.9127	41237.8148	24481.3759
Dodecanedioic acid	35444.04235	35797.9124	33375.46815	27585.649	22266.80855	18640.21	30051.84475	16228.8512	35566.9849	29280.9258	30846.04815	21303.12065	26490.44975	16606.0958	28126.8129	29314.57525
Fructosyllysine	28948.1984	68582.18675	28513.06435	64187.5823	30297.6266	14671.727	25388.74695	7667.7748	13226.7979	23642.9098	15945.5575	19268.1858	25957.22535	11537.48145	20225.0566	21440.6992
Tetradecenoate (n-C14:1)	131385.1241	125746.8601	260878.7682	201471.2929	96573.3427	168380.8666	127990.6564	138631.111	243089.7331	192696.1025	301125.1817	107948.7183	221851.1934	155910.797	194794.9987	292180.3024
Myristate	1897693.487	1622313.85	2023773.721	1662781.695	1250299.424	1544844.203	1423088.52	1325564.662	1533150.908	1787660.017	1919814.92	1222235.454	1732874.073	1303439.175	2797056.891	1577207.828
6-Hydroxy-tetradeca-trienoate/6-Hydroxy-tetradeca-trienoate	22596.36965	21450.8856	14793.8223	18748.0838	12058.87275	14913.924	14595.2612	10132.38355	10834.4249	17150.96365	12596.43705	14012.25185	21825.90555	13638.2619	14494.4561	14182.85665
Omega hydroxy tetradecanoate (n-C14:0)	168245.4199	80972.98295	115745.6265	55991.6906	58356.0091	49222.6389	78621.59145	20669.5605	124534.7096	43954.73845	68608.78145	39132.5557	48189.24425	25095.5615	21448.40165	27159.87635
Dihydroxy-tetradec-enoate/Dihydroxy-tetradec-enoate	57777.71825	44162.34335	48383.3337	42368.98775	25226.56755	25850.6859	41343.56785	16451.2673	52181.97125	26604.30375	45428.18865	34415.4961	30116.88495	24097.8633	17658.983	37508.37015
Pentadecanoate	847548.9065	618807.7519	846725.1607	578587.048	429002.8503	516638.2263	472235.7791	425384.322	627904.5668	542922.2397	772290.7374	434054.4748	569641.9037	393346.6204	726734.9371	490282.7829
Palmitoleate	1227569.305	898921.1355	1710933.509	2189649.361	867778.465	2471812.323	811326.0977	1686713.318	3000411.653	2221730.333	3253470.049	828426.4208	2467236.658	1398571.511	1416921.07	2527458.832
Palmitate	35705686.71	23156930.54	38314910.03	29533020.26	18676890.25	23301908	20381657.2	21830971.76	46994281.89	23791149.17	49858609.27	18042472.93	28587544.54	22269888.35	60828857.67	25374243.42
Omega hydroxy hexadecanoate (n-C16:0)	583920.6354	238635.4188	337022.4817	187519.8729	158421.8802	157013.2845	200335.1396	92788.5127	311858.7877	161056.5512	252853.3734	129973.4001	168477.4513	99622.6378	243382.8979	99238.6168
Hexadecanedioic acid	42167.4782	40366.868	34688.149	41977.7718	24993.7216	24950.034	31256.7114	16810.9512	39130.48015	27500.5315	43611.5147	30687.13965	34323.65945	22328.5127	32741.9774	33778.16115
Margarate	819979.5098	554303.2035	871724.1052	609550.34	441250.302	476059.7535	507889.0022	463933.7457	688908.1012	541028.2477	797113.8099	464755.9513	618363.5997	514529.0991	885283.3312	496381.2944
Stearate	19687964.63	11573550.71	20339759.55	11555346.89	10859738.67	9633907.157	11191363.63	10538706.23	25222356.91	10596709.92	27867313.74	11016308.83	14441907.35	14388750.28	34188485.56	10924520.44
12,13-Epoxy-9-hydroperoxy-10E-octadecenoate	21448.97565	44738.88035	7104.0817	9860.7616	14342.2086	2259.4631	6760.0135	3147.65605	10485.47735	6129.02215	34959.8525	8878.69035	4211.4486	2001.2864	7688.8011	8045.1351
8,11,14-Eicosatrienoic acid (DGLA)	448398.1543	464780.1343	575378.0454	595106.9424	363650.5975	375433.8537	289674.2851	250008.642	558482.0493	324971.5691	592115.6203	254991.7507	475060.0759	280014.104	328030.2541	341122.645
Eicosenoic acid	152991.2634	149337.1472	240097.8079	244984.1912	149783.734	128889.0465	117868.4049	101799.1906	230614.4586	132802.544	211814.0172	99448.8395	165201.1775	164170.0707	151469.7821	153070.2674
Fructoselysine 3-phosphate	54786.112	79397.2056	46730.55865	55327.87255	40153.9705	41395.19025	58628.098	26266.9032	42257.63975	41248.0393	57921.85205	46422.9282	49807.6667	64052.69175	60785.29005	51088.77895
Lactoylglutathionate	10873.9633	17156.70705	9810.63965	24742.51235	16891.8261	17662.55295	34730.11985	13770.317	13183.53015	6735.1648	14368.46855	14446.468	21148.30935	16026.82315	21365.72915	24318.04765
ADP-ribose	846055.4321	1363451.694	1108841.162	1136431.268	1136908.027	1287190.087	1380940.162	1035278.523	780945.166	907857.3005	1215745.541	990052.1399	1501133.974	1074092.68	1227149.868	1324555.288
UDP-glucuronate	731631.8144	916248.0514	199368.6958	90422.6001	500964.8006	213425.3451	504716.6242	6379.20435	692953.2625	44292.02955	993996.3083	518594.2065	276560.1199	321613.2979	465875.4398	633146.7421
GDP-mannose	26224.06345	50627.36155	27195.4394	38239.4716	31612.38565	34642.40075	41499.61805	24008.2555	28936.2909	34011.39675	40743.1521	29721.9483	43885.78075	42770.5715	38717.52725	34308.22275
NADH	4903.22655	12811.0749	11668.33355	10852.8732	8209.88145	8937.87335	16172.38565	5488.05065	6585.27795	10719.4596	17404.50435	9856.0429	15478.3005	16298.13175	42184.13095	35055.54585
Sulfoglycolithocholate	710496.0232	978768.1747	348777.1519	333809.8635	701819.3707	1057978.261	1046171.436	173582.3292	689777.5766	585455.8933	532010.5681	438201.0941	493940.441	498268.6499	675076.6214	459712.8028
Taurocholic acid	16666257.7	19647408.66	5443561.323	5579715.718	10611402.81	19398204.56	18307669.87	2693121.753	8408850.295	11740868.99	7226075.298	6565478.707	6692926.136	5751177.627	10755576.48	6874096.369
Cholesterol sulfate	1284148.379	904951.9287	754496.3017	936579.0572	431886.4868	462249.6984	658578.5774	401961.0167	856451.2508	239800.6057	341978.2609	418067.2304	468993.2689	2790865.349	471604.6396	586515.7266
3-Oxopropanoate	498923.6482	613540.9304	508939.8257	668356.7627	464206.8632	558643.9065	560240.4229	476843.6931	443088.7614	564960.532	558020.5443	480421.8296	578641.4733	577609.676	496936.1667	587094.9803
3-Hydroxypropionate/Glyceraldehyde/Glycerone	4218330.075	6045849.409	4026821.698	6497116.58	3797624.413	5051064.268	5269453.243	4838172.55	3664355.963	5832114.072	5202956.025	4202383.882	5330734.595	5835301.541	5177488.517	5582813.309
Malonate/3-Hydroxypyruvate	197162.274	164622.7001	215321.0212	159175.4964	188647.3784	183174.316	160368.5061	168314.5537	190776.1959	189555.452	185543.9345	203387.0561	176052.5708	184460.8598	146138.9968	166012.0644
Glycerate	99709.42255	3551546.18	2708269.695	304336.5583	2706072.083	2782131.045	2578740.722	2578720.867	80316.68865	214102.3767	2685789.358	2111253.642	2360408.505	156860.1597	115895.1938	1775659.998
Glycerate 3-phosphate/Glycerate 2-phosphate	310134.7076	2205707.736	690386.3452	2932162.308	1085794.099	691510.4683	1316672.218	927698.5651	364104.9509	1502870.992	437196.0575	768502.3141	1093755.595	811993.4195	673599.2348	667497.9486
1,3-Diphosphoglycerate /2,3-Diphosphoglycerate /(1,3BPG or2,3BPG)	62597.16205	87912.174	43193.28215	59696.1068	50237.6823	33140.746	47751.4957	30450.7064	22952.61715	96355.49025	40177.1533	31718.41175	53552.7499	53577.66545	32353.89535	28616.00925
C4H6O3(3)	2350235.825	2721778.689	2155529.907	3215101.035	2258401.86	2970859.229	2898706.515	2848185.138	1935787.702	2838425.354	2631312.733	2336589.017	2749941.979	3241444.781	2780865.256	3028145.676
C4H8O3(3)	3475169.604	6247253.522	3969659.706	5301808.522	3074781.882	2553496.292	4382511.238	2946069.13	2591126.928	2880118.178	3078774.137	3182066.807	3577977.341	2836488.968	2888152.948	4857679.714
5,6-Dihydrouracil/3-Cyanoalanine	67075.7772	92270.73095	66035.07695	77554.62955	64528.34865	60521.98955	70009.59555	59842.23415	63289.93935	51813.4043	60389.73905	61083.17455	68803.5462	55045.6001	60306.46495	66519.44345
Methylmalonate	210916.2764	356115.586	222372.3752	350925.6819	212413.4244	195517.7878	210541.5153	199325.4862	152132.141	179604.7677	186847.686	172975.9465	221338.5872	155149.0334	174270.9267	220930.6294
5-Oxoproline/1-Pyrroline-3-hydroxy-5-carboxylate	3695562.76	4555245.057	3418492.841	4488040.136	2572111.203	1816100.758	2994865.114	1688656.41	2378604.75	1819321.957	2814356.048	2670372.884	2775022.752	2350415.488	2090694.546	3072520.646
Itaconate/Mesaconate	433881.5617	619168.4562	483672.203	575123.8452	483450.6323	508435.1624	451705.5774	375375.4166	570031.2887	364524.9589	624733.8203	427552.3962	438080.3762	529526.442	436870.0227	430180.3386
4-Hydroxyglutamate semialdehyde	6434609.771	15161803.24	7394964.375	14476290.91	6620520.795	2736303.574	6357523.314	2969347.179	4096863.309	2144023.499	5598139.301	7979920.952	6344800.53	3701879.611	2788016.935	9377534.849
C5H10O5(6)	563551.7591	686227.1309	457479.3523	688613.8156	426060.1542	457846.7963	558082.4087	492284.8643	432878.4486	541374.8175	468100.9185	413673.0069	453425.3082	517757.7197	486390.3575	488264.4519
Arabinitol/Xylitol/Ribitol	128651.7819	222787.811	117337.0443	249084.4771	111943.4479	128204.0653	155846.8614	123346.9871	101333.0268	129434.8308	118430.8061	116879.1477	134632.4702	137299.3776	100459.5253	123697.8063
Xylonate/Lyxonate	532167.1243	667667.0855	383282.2273	553172.9439	317185.875	433840.239	632677.2945	484897.156	389857.6247	311824.3026	414355.3898	370754.7042	508951.8667	658628.5749	590706.9723	542706.2324
C5H11O8P(5)	920520.6944	1164247.815	831277.1864	1070189.186	843169.9913	759167.3818	936554.9736	562725.7344	737136.2182	1070641.604	765558.1922	656524.3321	860230.6895	784622.8364	680919.2458	798729.6531
1-Piperideine-6-carboxylate/1-piperideine-2-carboxylate	14235.5956	17259.67785	14268.506	16607.3917	16960.16525	13999.99365	19758.87745	18589.95835	12070.60175	12803.62565	13335.41195	15561.1812	12103.0222	14716.4944	17470.87255	16671.32705
3-Methyl-2-oxopentanoate/4-Methyl-2-oxopentanoate(ketoleucine)	421999.075	429617.8454	409832.1913	383964.841	388550.9566	409058.6918	427730.9299	363246.1639	360437.7993	408236.6793	401156.7411	372898.4393	399593.6199	388097.1239	388530.2109	380496.8313
2-Aminoadipate	288128.8937	634697.8337	6181614.394	457087.7374	154912.2705	66830.2644	336148.0962	108654.0741	74399.3483	41887.1112	57515.345	178545.3962	122950.6628	49259.7651	48283.51765	182641.2892
Fucose/Fuculose	292760.9999	384907.5067	265837.4901	409001.2846	374009.9454	324897.8749	328724.803	282269.5055	278267.3361	391547.3185	315937.8575	280527.6223	350424.8804	349750.8883	434298.9248	350165.4458
Cis-aconitate/dehydroascorbate	875477.9997	1179946.05	765954.5084	912908.962	819765.176	804685.7369	748386.7947	600434.0203	687063.3831	623564.53	814776.9569	533387.2015	833427.1982	888301.3091	739834.6284	707302.0692
N-Formimidoyl-glutamate	72230.7188	174676.3483	96209.8562	73600.9557	86828.72095	21696.1666	81532.5543	30951.2442	28659.42775	14565.628	24050.34625	80881.0595	39342.10565	10947.2479	22111.5834	45423.16245
N-acetyl-aspartate/2-Amino-3-oxoadipate	67332.0678	57496.39295	51615.2795	64139.3735	54210.27625	168243.9678	49057.43285	64164.601	51438.1222	51822.80405	47564.579	54184.8826	62992.1855	45268.51935	53043.7925	45883.32835
Glucurono-6,3-lactone	3464781.264	5040116.66	11576272.69	5338367.614	11392322.75	10527163	4045528.151	5574401.027	9520589.821	5412036.451	11865911.47	8425895.631	4572382.924	10722349.81	10629434.06	9972531.749
3-Keto-galactose/Gulonolactone	127777.8455	237524.4544	156473.204	264995.5725	163625.8103	125063.1048	226412.4454	154221.6665	130332.3781	164782.2032	145605.8243	128802.2024	232357.4541	162512.6642	189884.4208	160244.2074
C6H12O6(5)	913148.7212	1033234.59	701147.405	1024860.153	776268.8691	1095127.414	949394.1035	604753.0298	639224.5667	739869.2893	665533.9935	569190.7189	831775.463	727838.7201	789995.3598	750582.538
Lditol/Glucitol/Galactitol	55595.9852	93262.06085	53447.93355	83915.31825	46817.27865	71436.32215	61399.6639	57086.63445	63837.84045	97028.86565	69875.3436	63951.37605	60150.0465	91349.8458	46275.89375	76414.76125
Citrate/isocitrate/Diketogulonic acid	10920025.78	19978121.51	10667992.71	18944158.81	13567178.96	19761515.1	17654976.89	8316820.605	8187595.693	8000744.961	10206421.51	6803000.084	13623942.94	25427585.12	12135677.2	10660117.25
3-Dehydro-L-gulonate/D-glucuronate/L-iduronate	639403.5901	1130173.117	743940.8828	1010223.389	1001759.35	832823.1815	1166276.086	480505.3858	815334.119	696446.8809	846298.5935	855726.2794	1148121.099	957028.1238	1112838.517	929817.1043
Gulonate	9988633.069	21970327.46	10961114.63	26874792.84	10539610.45	8421504.427	20349482.19	11479755.62	7398623.576	10105939.56	9801371.072	9392002.954	24295314.69	13878069.5	13801956.87	12798060.16
Gluconate	9988633.069	21970327.46	10961114.63	26874792.84	10539610.45	8421504.427	20349482.19	11479755.62	7398623.576	10105939.56	9801371.072	9392002.954	24295314.69	13878069.5	13801956.87	12798060.16
G6P/F6P	1818892.146	3597473.346	1358645.611	2964407.889	1669489.703	1622179.781	2001616.125	967037.6689	1549263.568	1392261.328	1396970.625	986127.5573	1848177.272	1285731.033	1060189.293	1408262.066
Fructose 1,6-bisphosphate	153205.8953	101893.8373	73646.99725	105759.9512	74538.0752	52364.31435	67638.308	46041.7548	67194.514	207523.1875	65966.8048	68788.28675	61819.75005	75114.67205	53193.87725	43118.75115
Methylisocitric acid/2-methylcitrate	47270.1994	52502.9485	69190.16505	68856.16835	37846.69705	45355.10755	44570.3371	34305.18085	38141.8934	46275.65855	47999.4302	30949.4363	52087.89745	44940.7128	55413.81155	48757.04705
Phenylacetate/(4-hydroxyphenyl)acetaldehyde	268168.3522	263040.7501	257534.1141	186874.2765	191573.0617	200463.1377	221838.2582	169061.5642	159636.5826	209210.3287	192575.0373	156341.3146	171285.7553	208716.7804	206876.3647	199888.9189
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-Dihydroxyphenylacetaldehyde	423324.5167	371795.8201	324001.4312	297058.9826	272856.9965	271650.9958	259469.3417	237238.3174	374800.3775	339419.5959	296985.7467	282421.0173	275791.9688	246800.8829	246324.4102	238779.4931
N-formylanthranilate/noradrenochrome	8319.20255	9426.7988	12597.5248	7999.1812	12395.81085	14244.9801	11200.72775	13920.52285	10638.4505	14323.9584	11463.69075	13041.6597	9754.80445	8796.03825	11380.6898	11141.1183
C8H16NO9P(4)	76672.9261	101762.4666	79280.37615	88374.179	66171.4768	58621.1048	90881.59865	43581.13595	59404.26195	49455.407	64390.2649	47715.6874	68805.14885	51881.2204	61637.36635	80818.23675
4-Oxo-2-nonenal	24235.91635	19010.0525	22065.2392	15402.117	16262.1129	14281.9307	27345.94215	17624.1229	9975.4558	20547.9588	13543.7265	16332.2827	14683.28035	15163.8043	23230.87545	18287.12165
4-Hydroxy-2-nonenal/3,4-epoxynonanal	96846.6122	90045.637	85070.96155	85391.61505	79641.78815	65504.82835	86650.10955	57912.2485	50382.5139	80723.6139	67452.1435	55174.61515	74638.7749	67404.2407	91179.8405	68615.6362
Adrenochrome/N-benzoylglycinate	179964.823	182520.8415	158056.2719	283852.4563	189126.2321	44183.91355	190727.9337	36730.41635	253791.9845	365270.6459	91917.8157	151303.416	209081.6722	36271.51955	298555.8245	312855.3537
Trans-caffeate/3-(4-hydroxyphenyl)pyruvate	11719.76335	22396.6808	12770.1545	22154.19275	12384.79585	12271.1271	13335.2778	12427.11905	12628.6853	11306.4903	9346.9195	10930.17175	16717.8758	8239.61955	10097.0945	12882.4832
Homovanillate/3-(4-hydroxyphenyl)lactate/3-Methoxy-4-hydroxyphenylglycolaldehyde	318711.7213	596390.5935	317617.6347	811553.2982	247509.6062	473466.1481	459115.0868	235711.8402	264173.2599	374824.3305	297835.689	287407.8134	420512.8957	383091.9129	395195.1835	455494.9589
Cytidine	1109703.929	1518936.809	678063.5663	1001583.372	1041953.988	1041227.15	1377028.229	646458.911	749515.6036	527871.6263	552381.8895	697860.153	1083278.632	976840.7149	791021.0313	1127795.709
AMP	7109591.615	10979087.48	7800120.019	9038588.649	8322992.589	9220577.552	10130653.02	6071205.86	7023216.539	5973235.349	8278833.961	6028485.46	10203402.4	8952346.761	10724846.86	9326144.249
Hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z-enoate	97014.08265	70740.26385	72546.7624	54636.24195	49747.78495	59333.80005	69948.84075	38879.19135	83982.9942	55125.54545	79303.44365	53136.13075	62904.75315	56538.05335	62910.3527	51198.37165
C12H22O11(6)	918150.8185	596222.927	616165.506	956626.6383	494924.2447	622631.615	593914.4892	441875.751	779890.532	975295.9645	485612.9661	366785.8618	460151.5219	422005.0991	372367.7777	395500.9903
C14H24O3(4)	84265.64265	69579.49785	80869.65575	58571.3647	40552.42645	47830.53705	73943.6387	25527.62445	73754.88035	39284.11775	57578.18885	39101.6371	58957.8346	48559.4101	37992.61265	40989.16625
3-Oxo-6(R)-hydroxy-tetradec-8-cis-enoate/3-oxo-6(S)-hydroxy-tetradec-8Z-enoate	51436.889	47296.25875	35450.94445	38244.0227	20388.5114	18137.24045	40725.6126	15757.2892	40039.2358	30402.75865	31614.9204	31809.35385	24915.68315	21008.1305	17414.7755	31080.43745
C16H26O3(4)	27243.1049	16305.3754	19618.26925	16559.5898	14230.85395	13321.236	18615.47665	7831.2415	19672.98615	11085.0677	10706.02815	14084.92175	15117.9852	12478.11525	10267.55655	14962.9404
3-Oxo-8(R)-hydroxy-hexadeca-6E10Z-dienoate/3-oxo-8(S)-hydroxy-hexadeca-6E10Z-dienoate	14016.93455	18968.9521	12550.89605	17397.9828	7890.85575	9703.875	18201.35085	8413.4913	14552.44625	11415.7936	17927.178	11761.3491	10135.00585	11557.1371	9866.82665	15602.4935
Linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2)	11622104.64	11715358.38	21662346.71	24215029.14	8903249.02	14979107.45	8971435.451	11865313.27	22065229.37	11715184.21	22068153.76	6021327.93	15785756.65	8342470.391	10279602.91	15409681.21
Oleic acid/elaidate/trans-vaccenate	5854804.335	5167877.866	9472529.383	10832427.55	4373349.52	8730818.803	4020456.403	5752968.592	10438387.25	6458297.012	11357241.82	3353833.9	7862999.03	6279264.769	6617598.626	8066099.391
9(10)-EpOME/12(13)-EpOME	383533.5039	205554.5771	353397.2975	264374.3553	118481.2484	210111.9201	156834.743	103656.5437	236563.2575	159093.6048	208587.1775	69362.5653	146338.8658	66935.89985	149950.7808	160482.8438
9,10-Hydroxyoctadec-12(Z)-enoate/12,13-hydroxyoctadec-9(Z)-enoate	366241.6244	127534.0338	793709.2793	102693.6023	53003.95695	58158.12655	56333.4866	37844.75975	87485.45665	75907.2713	233642.7986	52886.0389	87074.4667	62104.3842	1558926.73	94703.06605
Pristanic acid	62184.99745	43195.1174	66691.45955	45576.89495	38617.6807	31736.6724	43835.60615	35274.60865	58275.75055	28130.0012	58337.2733	40527.16105	51739.24495	41779.8909	55281.1653	44951.15215
C20H30O2(4)	1311317.952	1082033.261	1101540.035	1626119.359	689987.9149	884683.6244	807225.3946	570731.5322	1303558.55	944756.6633	1016898.382	401233.838	969741.3073	950903.8525	1166549.934	815194.6465
Arachidonic acid	3702407.472	3484317.368	3143169.339	4463739.006	2375046.428	2968941.925	2347989.802	1674324.104	3062402.11	1929206.337	2189370.267	1515932.205	2801928.127	1507960.677	1784313.299	2149731.111
Phytanic acid/arachidic acid	345103.2605	202244.2803	241272.4573	171675.5156	142217.4434	127335.8131	170045.475	126873.0376	304252.9656	103622.1799	307035.3586	146593.6023	204858.024	340048.9436	376768.416	153193.0757
C20H30O3(6)	34539.621	65831.8489	33865.81265	77504.12495	63050.5584	20293.97965	37792.1023	14264.3903	38956.4753	31263.12115	22146.956	23409.92875	43043.89935	14884.97025	17585.71355	20682.46225
C20H32O3(12)	41216.21805	23442.63385	23049.34985	32147.06485	14829.241	33813.81685	15850.66535	8842.9551	22889.03925	23287.4338	16925.98355	9600.10135	18801.86625	7723.50185	12388.45095	13860.7828
C20H30O4(18)	36922.01205	113972.2254	90330.13085	178176.6651	154871.8954	40517.11775	96833.8045	44719.45825	98040.68915	92264.73695	68662.7858	69021.9654	92023.6314	28570.89715	40037.56305	63298.88295
C20H32O4(21)	42787.19345	63143.20835	59254.94805	101390.6398	58955.25205	46953.37275	51022.91415	33739.05265	61653.43995	56647.28905	59181.41075	44270.221	71392.67995	33763.0447	42383.48825	61503.6526
C20H34O4(4)	111310.4837	76568.67495	124622.0463	93771.91855	78420.8415	97807.08775	83188.3424	98773.18125	152947.6575	103163.2085	122398.9178	97161.7033	106186.59	96591.563	169467.5325	97426.7655
C20H30O5(11)	29326.9467	93383.41465	61343.93605	99846.182	98977.2359	47161.41855	71013.14555	41094.312	67804.0228	70556.35845	65701.8991	48383.8095	79875.7719	31844.30125	40819.2404	67361.5199
C20H32O5(15)	199081.5559	140445.1169	243508.9901	201135.1642	144345.9145	162100.9589	142828.3091	164386.2248	312173.2467	184578.1915	274612.9982	144923.3208	186151.328	151288.7893	348346.7023	179322.5409
Docosahexaenoate(DHA)	5693745.802	3919781.866	4011579.166	4307501.571	2625296.041	2334898.916	2856201.304	1639664.269	3815058.248	2629301.794	3023002.014	1763305.541	3265501.354	2640565.674	3290799.427	2539993.776
Clupanodonic acid/docosa-4,7,10,13,16-pentaenoic acid	743892.5446	470267.8664	616809.7419	631846.8863	417650.6062	403696.0985	369612.6318	242290.1813	566806.7752	374932.6958	510482.9719	190251.6448	439733.7967	503536.4216	592220.74	363710.5886
UDP-glucose/UDP-galactose	359290.7248	553906.7063	561955.4833	234866.4056	397069.3077	600833.972	850671.2218	189331.0063	375174.5647	423453.0349	619727.2959	294094.8793	838348.9466	912344.3838	1278174.509	1016093.65
ADP-mannose/GDP-fucose/ADP-glucoside	12771.74575	19252.84785	13463.7932	13086.613	13027.40995	13935.57385	21729.02515	9333.6312	14097.1082	11302.0047	12169.5381	9521.53925	18108.13745	15996.19965	14256.41995	16740.9448
UDP-N-acetyl-glucosamine/UDP-N-acetyl-galactosamine	549765.2076	1061854.383	814677.6234	1036357.651	806507.0897	809817.2052	964687.4353	655596.3095	708449.6971	692160.678	918117.1749	573309.332	1213329.791	716221.1236	972192.751	1072202.187
Deoxycholate/chenodeoxycholate	9304.6751	25335.75945	5588.5377	25878.82885	9928.4091	4031.75235	2254.0868	1868.3581	19717.30955	9823.3203	18767.12695	5634.2206	1561.6246	1000	12700.55575	2458.9309
Taurodeoxycholic acid/taurochenodeoxycholate	2609116.842	2435978.467	1138724.311	987666.8186	1327052.234	2108756.985	2045215.849	339368.1358	2009559.718	1609607.527	1036821.846	1140245.625	940509.3866	948459.006	1580645.541	946997.4082
C27H46O4(3)	5353.9522	13426.87585	22832.12975	40439.0941	6534.83985	8295.7401	7642.08875	1517.0547	2433.1016	4301.43805	29975.57475	4548.113	12626.9326	1000	15094.07685	21985.60195
Isoleucine/Leucine	8869456.522	15425939.1	7250818.808	13235038.61	7685527.351	5432181.55	9520623.858	4892175.638	5309373.67	4510398.312	4776652.527	5535230.392	8436769.56	5699332.357	5623571.711	8023295.939
Thiosulfate	11813.0995	11215.4452	19042.6676	9691.97835	8407.3912	25150.28345	24870.9155	18894.89355	12910.52595	98233.3628	35639.14005	15806.6672	8735.15735	66998.6046	34755.0839	37835.33185
Diphosphate	322171.3093	872755.0493	459772.4143	677964.8393	501774.3955	478231.2484	879990.8378	272166.6141	263174.4757	286271.157	366648.2918	307762.0888	693934.1578	604156.6601	667091.1477	558149.3345
Glyoxylate	232145.5765	281591.3693	224454.3388	254408.3187	209573.8856	212075.3199	220628.1912	207170.5515	200573.3961	243732.8034	228161.3879	212391.6424	232714.1964	209972.2967	201304.3262	226034.5446
Ethamp[c]	458637.5475	883148.0438	569482.7618	576948.9954	529482.1537	471155.3969	614855.0619	360142.255	284842.7875	277589.4299	418644.6143	504187.8217	520375.6572	389432.3467	467369.973	552393.5017
Cysteate	11771.61095	16542.77945	8989.0542	11179.30745	7837.49245	4908.07765	9383.5394	11264.10805	3247.61965	5070.47365	3002.72055	5537.37025	2713.16955	6673.99565	5724.80695	5509.3038
Oxaloacetate	26666.7246	28525.8227	28275.05075	27661.21325	26184.12235	25714.61535	29388.4468	21092.02255	21869.3546	20938.65985	24213.592	25544.28475	26310.11635	27062.0045	22429.2651	29493.1259
Picolinic acid/Nicotinate	39217.10145	48012.3103	43877.2456	51659.0009	48011.9475	50433.5574	55712.35065	50619.6637	41364.81725	42102.7806	45912.2042	47180.1347	49639.81015	45365.09565	47655.00985	57021.08685
Glucaric acid	43506.2762	53896.2033	63026.4248	55923.29365	49504.36955	75479.4554	54321.21045	53042.19155	50851.59285	66277.3774	78313.9497	52410.3017	66424.45545	80086.5735	81422.15985	68819.74845
Glucuronate 1-phosphate	68998.78005	69199.04595	39261.64225	38556.575	36620.34945	35797.7657	45088.47425	19704.7729	41887.844	35632.9322	49345.80435	41702.28845	29487.42985	33507.9182	37618.39085	31845.9197
N-acetyl-cystathionine	23858.91495	34043.2129	21045.43005	18719.2413	25289.407	8670.22215	40620.049	33705.96835	11711.81585	1349.56185	6434.35915	20325.79755	22226.65645	2288.63625	11503.56565	13576.9214
Pyruvate	666451.4749	750147.4923	598962.9715	689238.503	983905.9388	1606612.711	1043868.222	951118.9011	862824.5	2112942.353	614282.2858	770712.258	1078666.5	789213.4758	468908.4558	484202.0325
Sarcosine	146360.3332	296031.2096	263917.2682	334896.204	278862.2816	254717.4169	325344.059	287525.521	160676.5566	195145.8008	222270.2276	257438.6209	321020.0285	260338.0877	298942.4814	297605.1943
Lactate	87365772.37	110767925.4	71737289.15	113606532.6	72303737.11	72102299.21	87393375.86	68834922.65	75124082.68	95225901.18	76759155.26	65586775.51	93700430.64	83914023.17	98158095.38	83009295.81
Acetoacetate	592559.8985	511791.9814	633030.3502	680536.3765	684436.2303	796595.7737	862100.9723	926481.0637	488860.6348	638215.2957	699316.0521	657448.7467	734678.9985	773393.756	873668.0434	875087.2957
Glutamate	6434609.771	15161803.24	7394964.375	14476290.91	6620520.795	2736303.574	6357523.314	2969347.179	4096863.309	2144023.499	5598139.301	7979920.952	6344800.53	3701879.611	2788016.935	9377534.849
Glucose	9528500.135	13358864.8	8307233.858	13908316.61	7666241.952	10977394.13	11225046.65	9945498.339	7464571.22	12376259.85	10890272.25	8572089.304	10822369.25	12278103.42	10215839.38	11587498.49
Myo-inositol	88114.29425	95626.40955	80106.96635	107732.6457	69371.39285	93316.1568	87643.60295	73942.6022	79865.60885	97068.42865	76429.65005	60724.4342	74585.5958	79027.8782	69265.7594	86734.6512
Uridine	3049111.441	4686455.658	4080229.052	7247960.098	3778468.22	4095505.168	3258681.486	4607103.187	3044006.691	6875971.129	3647342.358	3431865.08	3414576.821	2770875.091	2299377.502	3648405.363
Uracil	323684.4019	370843.4876	280538.6306	301773.8764	280160.5161	358379.94	267974.6842	297693.5561	176675.625	293342.7471	211379.5708	203042.2738	248745.2739	205262.2046	214372.2138	215137.6493
Fumarate	5322741.005	6626565.37	4502061.072	5977017.153	3506446.916	2978463.318	4771700.915	2908116.988	3180220.602	3065294.357	3781217.613	4039615.483	5387392.167	3471912.274	3053483.062	4842329.852
Aspartate	3416183.459	4809743.348	4306762.385	3827494.225	2587288.869	1933486.569	3243261.867	1628572.457	1836118.015	864293.9789	2108825.557	2247241.396	4071536.175	1594541.429	1638463.066	2814482.739
Ascorbate	7451594.623	7382738.783	11421588.67	7688126.269	11459445.83	10359355.95	6234573.869	5510441.273	9372474.584	5287969.234	11623100.54	8338984.728	7159221.251	12036773.69	14631150.63	12926376.29
Glycine	1103778.28	1725980.669	1012643.365	1390531.411	1204927.412	1121622.196	1443942.807	1070218.501	864990.8279	791427.877	980198.2824	859514.5452	1132248.568	1027327.315	1175935.121	1281379.351
Succinate	1352315.615	5587059.154	3695490.911	8530798.832	3779297.993	2857092.11	3697670.634	6646500.112	2306835.26	2322625.232	3736378.134	4238086.269	6524547.846	7465527.905	6363098.932	11350853.76
Dihydroxyacetone phosphate	140811.2627	86782.29435	63068.98005	94391.88965	80825.52915	56208.7871	86361.6972	50921.13805	74838.23985	170512.1661	53329.8622	86852.65885	63774.8186	81805.11795	48844.27655	52866.628
Phosphoenolpyruvate	153222.3936	828536.8576	284120.8514	1037899.1	407558.3996	277871.9349	490554.3625	474207.3099	182354.61	522950.6549	157193.7625	254490.7996	312508.1923	300233.7214	221087.4765	270614.9715
IMP	611511.154	573261.8313	485327.523	229492.3715	423099.9163	522540.4182	510001.048	155341.5018	414377.5507	542451.3076	496289.9908	304954.9796	380937.3386	417786.1893	456220.264	410673.4725
Inosine	8624455.622	11478222.96	6594387.397	12241240.36	7683667.941	3843884.506	8845643.005	4241875.602	5716032.711	10730858.75	5893837.653	5170841.24	5077692.037	4511949.306	5989688.678	5805562.234
Guanosine	38848.71235	62250.75575	30384.08075	63567.9872	37364.18	22269.70295	50206.23345	21053.60475	29220.66905	36735.72145	29578.34305	26730.405	35195.88495	25060.67785	33002.74915	33389.86715
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Chemical formula
Glycolate	C2H4O3
Oxalate	C2H2O4
Hypotaurine	C2H7NO2S
Taurine	C2H7NO3S
C3H4O2(3)	C3H4O2
C3H6O2(4)	C3H6O2
3-Sulfino-L-alanine	C3H7NO4S
3-Sulfonatolactate	C3H6O6S
Glycerol 3-phosphate	C3H9O6P
2-Amino-3-oxobutanoic acid	C4H7NO3
3-(Methylthio)propionate	C4H8O2S
Erythrulose	C4H8O4
Malate	C4H6O5
Threonate	C4H8O5
Erythrose 4-phosphate	C4H9O7P
3-Methyl-2-oxobutanoate	C5H8O3
Beta-hydroxy-beta-methylbutyrate	C5H10O3
C5H9NO3(5)	C5H9NO3
2-Oxoglutaramate	C5H7NO4
2-Oxoglutarate	C5H6O5
Xanthine	C5H4N4O2
Orotate	C5H4N2O4
7,9-Dihydro-1H-purine-2,6,8,8(3H)-trione	C5H4N4O3
N-Carbamoyl-aspartate	C5H8N2O5
2-Hydroxy-4-methylpentanoate	C6H12O3
4-Nitrophenolate	C6H5NO3
2-Methylglutaconic acid	C6H8O4
Adipic acid	C6H10O4
Lysine	C6H14N2O2
2-Aminomuconate	C6H7NO4
2-Oxoadipate	C6H8O5
Arginine	C6H14N4O2
Oxalatosuccinate	C6H6O7
Fucose 1-phosphate	C6H13O8P
Glucosamine 6-phosphate	C6H14NO8P
6-Phosphogluconic acid	C6H13O10P
4-Hydroxybenzoate/Gentisate aldehyde	C7H6O3
3-Hydroxyanthranilate	C7H7NO3
Quinolinate	C7H5NO4
N-acetyl-glutamate	C7H11NO5
Cystathionine	C7H14N2O4S
Sedoheptulose 7-phosphate	C7H15O10P
Suberic acid	C8H14O4
4-Pyridoxate	C8H9NO4
Lipoate	C8H14O2S2
Fructoseglycine	C8H15NO7
Gamma-Glutamyl-cysteine	C8H14N2O5S
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	C8H15N2O9P
Nonanoate	C9H18O2
(4-Hydroxy-3-methoxyphenyl)acetaldehyde	C9H10O3
4-Hydroperoxy-2-nonenal	C9H16O3
Azelaic acid	C9H16O4
Pantothenate	C9H17NO5
Deoxyuridine	C9H12N2O5
Gama-glutamyl-aminobutyrate	C9H16N2O5
Galactosylglycerol	C9H18O8
[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine	C9H13N3O4S
3-Deoxy-glycero-galacto-2-nonulosonic acid	C9H16O9
CMP	C9H14N3O8P
UMP	C9H13N2O9P
5-Amino-1-(5-Phospho-ribosyl)imidazole-4-carboxamide	C9H15N4O8P
2-Keto-3-deoxy-glycero-galactononic acid 9-phosphate	C9H17O12P
Trans-4,5-epoxy-2(E)-decenal	C10H16O2
Caprate	C10H20O2
W-hydroxydecanoicacid	C10H20O3
Kynurenate	C10H7NO3
Sebacicacid	C10H18O4
N(omega)-(Arginino)succinate	C10H18N4O6
Tryptophan	C11H12N2O2
5-Methoxyindoleacetate	C11H11NO3
Salsolinol 1-carboxylate	C11H13NO4
Laurate	C12H24O2
Omega hydroxy dodecanoate (n-C12:0)	C12H24O3
Dodecanedioic acid	C12H22O4
Fructosyllysine	C12H24N2O7
Tetradecenoate (n-C14:1)	C14H26O2
Myristate	C14H28O2
6-Hydroxy-tetradeca-trienoate/6-Hydroxy-tetradeca-trienoate	C14H22O3
Omega hydroxy tetradecanoate (n-C14:0)	C14H28O3
Dihydroxy-tetradec-enoate/Dihydroxy-tetradec-enoate	C14H26O4
Pentadecanoate	C15H30O2
Palmitoleate	C16H30O2
Palmitate	C16H32O2
Omega hydroxy hexadecanoate (n-C16:0)	C16H32O3
Hexadecanedioic acid	C16H30O4
Margarate	C17H34O2
Stearate	C18H36O2
12,13-Epoxy-9-hydroperoxy-10E-octadecenoate	C18H32O5
8,11,14-Eicosatrienoic acid (DGLA)	C20H34O2
Eicosenoic acid	C20H38O2
Fructoselysine 3-phosphate	C12H25N2O10P
Lactoylglutathionate	C13H21N3O8S
ADP-ribose	C15H23N5O14P2
UDP-glucuronate	C15H22N2O18P2
GDP-mannose	C16H25N5O16P2
NADH	C21H29N7O14P2
Sulfoglycolithocholate	C26H43NO7S
Taurocholic acid	C26H45NO7S
Cholesterol sulfate	C27H46O4S
3-Oxopropanoate	C3H4O3
3-Hydroxypropionate/Glyceraldehyde/Glycerone	C3H6O3
Malonate/3-Hydroxypyruvate	C3H4O4
Glycerate	C3H6O4
Glycerate 3-phosphate/Glycerate 2-phosphate	C3H7O7P
1,3-Diphosphoglycerate /2,3-Diphosphoglycerate /(1,3BPG or2,3BPG)	C3H8O10P2
C4H6O3(3)	C4H6O3
C4H8O3(3)	C4H8O3
5,6-Dihydrouracil/3-Cyanoalanine	C4H6N2O2
Methylmalonate	C4H6O4
5-Oxoproline/1-Pyrroline-3-hydroxy-5-carboxylate	C5H7NO3
Itaconate/Mesaconate	C5H6O4
4-Hydroxyglutamate semialdehyde	C5H9NO4
C5H10O5(6)	C5H10O5
Arabinitol/Xylitol/Ribitol	C5H12O5
Xylonate/Lyxonate	C5H10O6
C5H11O8P(5)	C5H11O8P
1-Piperideine-6-carboxylate/1-piperideine-2-carboxylate	C6H9NO2
3-Methyl-2-oxopentanoate/4-Methyl-2-oxopentanoate(ketoleucine)	C6H10O3
2-Aminoadipate	C6H11NO4
Fucose/Fuculose	C6H12O5
Cis-aconitate/dehydroascorbate	C6H6O6
N-Formimidoyl-glutamate	C6H10N2O4
N-acetyl-aspartate/2-Amino-3-oxoadipate	C6H9NO5
Glucurono-6,3-lactone	C6H8O6
3-Keto-galactose/Gulonolactone	C6H10O6
C6H12O6(5)	C6H12O6
Lditol/Glucitol/Galactitol	C6H14O6
Citrate/isocitrate/Diketogulonic acid	C6H8O7
3-Dehydro-L-gulonate/D-glucuronate/L-iduronate	C6H10O7
Gulonate	C6H12O7
Gluconate	C6H12O7
G6P/F6P	C6H13O9P
Fructose 1,6-bisphosphate	C6H14O12P2
Methylisocitric acid/2-methylcitrate	C7H10O7
Phenylacetate/(4-hydroxyphenyl)acetaldehyde	C8H8O2
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-Dihydroxyphenylacetaldehyde	C8H8O3
N-formylanthranilate/noradrenochrome	C8H7NO3
C8H16NO9P(4)	C8H16NO9P
4-Oxo-2-nonenal	C9H14O2
4-Hydroxy-2-nonenal/3,4-epoxynonanal	C9H16O2
Adrenochrome/N-benzoylglycinate	C9H9NO3
Trans-caffeate/3-(4-hydroxyphenyl)pyruvate	C9H8O4
Homovanillate/3-(4-hydroxyphenyl)lactate/3-Methoxy-4-hydroxyphenylglycolaldehyde	C9H10O4
Cytidine	C9H13N3O5
AMP	C10H14N5O7P
Hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z-enoate	C12H22O3
C12H22O11(6)	C12H22O11
C14H24O3(4)	C14H24O3
3-Oxo-6(R)-hydroxy-tetradec-8-cis-enoate/3-oxo-6(S)-hydroxy-tetradec-8Z-enoate	C14H24O4
C16H26O3(4)	C16H26O3
3-Oxo-8(R)-hydroxy-hexadeca-6E10Z-dienoate/3-oxo-8(S)-hydroxy-hexadeca-6E10Z-dienoate	C16H26O4
Linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2)	C18H32O2
Oleic acid/elaidate/trans-vaccenate	C18H34O2
9(10)-EpOME/12(13)-EpOME	C18H32O3
9,10-Hydroxyoctadec-12(Z)-enoate/12,13-hydroxyoctadec-9(Z)-enoate	C18H34O4
Pristanic acid	C19H38O2
C20H30O2(4)	C20H30O2
Arachidonic acid	C20H32O2
Phytanic acid/arachidic acid	C20H40O2
C20H30O3(6)	C20H30O3
C20H32O3(12)	C20H32O3
C20H30O4(18)	C20H30O4
C20H32O4(21)	C20H32O4
C20H34O4(4)	C20H34O4
C20H30O5(11)	C20H30O5
C20H32O5(15)	C20H32O5
Docosahexaenoate(DHA)	C22H32O2
Clupanodonic acid/docosa-4,7,10,13,16-pentaenoic acid	C22H34O2
UDP-glucose/UDP-galactose	C15H24N2O17P2
ADP-mannose/GDP-fucose/ADP-glucoside	C16H25N5O15P2
UDP-N-acetyl-glucosamine/UDP-N-acetyl-galactosamine	C17H27N3O17P2
Deoxycholate/chenodeoxycholate	C24H40O4
Taurodeoxycholic acid/taurochenodeoxycholate	C26H45NO6S
C27H46O4(3)	C27H46O4
Isoleucine/Leucine	C6H13NO2
Thiosulfate	H2O3S2
Diphosphate	H4O7P2
Glyoxylate	C2H2O3
Ethamp[c]	C2H8NO4P
Cysteate	C3H7NO5S
Oxaloacetate	C4H4O5
Picolinic acid/Nicotinate	C6H5NO2
Glucaric acid	C6H10O8
Glucuronate 1-phosphate	C6H11O10P
N-acetyl-cystathionine	C9H16N2O5S
Pyruvate	C3H4O3
Sarcosine	C3H7NO2
Lactate	C3H6O3
Acetoacetate	C4H6O3
Glutamate	C5H9NO4
Glucose	C6H12O6
Myo-inositol	C6H12O6
Uridine	C9H12N2O6
Uracil	C4H4N2O2
Fumarate	C4H4O4
Aspartate	C4H7NO4
Ascorbate	C6H8O6
Glycine	C2H5NO2
Succinate	C4H6O4
Dihydroxyacetone phosphate	C3H7O6P
Phosphoenolpyruvate	C3H5O6P
IMP	C10H13N4O8P
Inosine	C10H12N4O5
Guanosine	C10H13N5O5
METABOLITES_END
#END