#METABOLOMICS WORKBENCH Tingting_UT_20190218_135726 DATATRACK_ID:1632 STUDY_ID:ST001153 ANALYSIS_ID:AN001903 PROJECT_ID:PR000772
VERSION             	1
CREATED_ON             	March 19, 2019, 5:55 pm
#PROJECT
PR:PROJECT_TITLE                 	Role of erythrocyte ADORA2B in Chronic Kidney Disease (CKD)
PR:PROJECT_SUMMARY               	we have provided both mouse and human evidence that ADORA2B-AMPK signaling
PR:PROJECT_SUMMARY               	cascade-induced 2,3-BPG production is a beneficial erythrocyte response to
PR:PROJECT_SUMMARY               	promote O2 delivery to counteract kidney hypoxia and progression of CKD. These
PR:PROJECT_SUMMARY               	findings pave a way to novel therapeutic avenues in CKD.
PR:INSTITUTE                     	University of Texas health Science Center at Houston McGovern medical school
PR:LAST_NAME                     	Xia
PR:FIRST_NAME                    	Yang
PR:ADDRESS                       	6431 Fannin, MSB 6.202,Houston, TX 77030
PR:EMAIL                         	yang.xia@uth.tmc.edu
PR:PHONE                         	713-500-5039
#STUDY
ST:STUDY_TITLE                   	Erythrocyte adenosine A2B receptor-mediated AMPK activation: Counteracting CKD
ST:STUDY_TITLE                   	by promoting oxygen delivery
ST:STUDY_SUMMARY                 	Background: Although the erythrocyte is the most abundant cell type in our body,
ST:STUDY_SUMMARY                 	acting as both a deliverer and sensor of oxygen (O2), its function and
ST:STUDY_SUMMARY                 	regulatory mechanism in chronic kidney disease (CKD) remain unknown. Methods:
ST:STUDY_SUMMARY                 	Unbiased metabolomics screening in the whole blood of mice infused with or
ST:STUDY_SUMMARY                 	without angiotensin II (Ang II) at 140ng/kg/min up to 14 days was conducted.
ST:STUDY_SUMMARY                 	Mice with specific ablation of ADORA2B in erythrocytes and patients with CKD
ST:STUDY_SUMMARY                 	were used to determine its function in CKD, potential mechanisms and human
ST:STUDY_SUMMARY                 	relevance. Results: Unbiased metabolomics revealed that 2,3-biphosphoglycerate
ST:STUDY_SUMMARY                 	(2,3-BPG), an erythrocyte-specific metabolite promoting O2 delivery, was
ST:STUDY_SUMMARY                 	significantly induced in an experimental model of CKD induced by Ang II. Mouse
ST:STUDY_SUMMARY                 	genetic studies revealed that erythrocyte ADORA2B signaling via AMPK-stimulated
ST:STUDY_SUMMARY                 	activation of BPG mutase was a key compensatory cellular response to counteract
ST:STUDY_SUMMARY                 	kidney hypoxia, tissue damage and disease progression in Ang II-induced CKD by
ST:STUDY_SUMMARY                 	promoting 2,3-BPG production and O2 delivery. Preclinical studies showed that
ST:STUDY_SUMMARY                 	enhancing AMPK activation offset kidney hypoxia by triggering 2,3-BPG production
ST:STUDY_SUMMARY                 	and O2 delivery. Human translational studies validated mouse findings that
ST:STUDY_SUMMARY                 	erythrocyte 2,3-BPG levels, AMPK activity and O2 delivery capacity were
ST:STUDY_SUMMARY                 	significantly induced in the erythrocytes of CKD patients compared to normal
ST:STUDY_SUMMARY                 	controls and their elevations were correlated to disease severity. Conclusion:
ST:STUDY_SUMMARY                 	Overall, we have provided both mouse and human evidence that ADORA2B-AMPK
ST:STUDY_SUMMARY                 	signaling cascade-induced 2,3-BPG production is a beneficial erythrocyte
ST:STUDY_SUMMARY                 	response to promote O2 delivery to counteract kidney hypoxia and progression of
ST:STUDY_SUMMARY                 	CKD. These findings pave a way to novel therapeutic avenues in CKD.
ST:INSTITUTE                     	University of Texas Health Science Center McGovern Medical School
ST:LAST_NAME                     	Xia
ST:FIRST_NAME                    	Yang
ST:ADDRESS                       	6431 Fannin, MSB 6.202,Houston, TX 77030
ST:EMAIL                         	yang.xia@uth.tmc.edu
ST:PHONE                         	713-500-5039
#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]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	C1	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	C2	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	C3	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	C4	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	C5	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	C6	Infused:Saline	
SUBJECT_SAMPLE_FACTORS           	-	A1	Infused:Ang II	
SUBJECT_SAMPLE_FACTORS           	-	A2	Infused:Ang II	
SUBJECT_SAMPLE_FACTORS           	-	A3	Infused:Ang II	
SUBJECT_SAMPLE_FACTORS           	-	A4	Infused:Ang II	
SUBJECT_SAMPLE_FACTORS           	-	A5	Infused:Ang II	
#COLLECTION
CO:COLLECTION_SUMMARY            	Approximately 1 mL mouse blood was collected with EDTA-contained tube and and
CO:COLLECTION_SUMMARY            	stored at −80°C before further analysis.
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	WT mice were subcutaneously infused with Angiotensin II or saline by mini-pump.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The sample preparation process was carried out using the automated MicroLab
SP:SAMPLEPREP_SUMMARY            	STAR® system from Hamilton Company. Recovery standards were added prior to the
SP:SAMPLEPREP_SUMMARY            	first step in the extraction process for QC purposes. Sample preparation was
SP:SAMPLEPREP_SUMMARY            	conducted using a proprietary series of organic and aqueous extractions to
SP:SAMPLEPREP_SUMMARY            	remove the protein fraction while allowing maximum recovery of small molecules.
SP:SAMPLEPREP_SUMMARY            	The resulting extract was divided into two fractions; one for analysis by LC and
SP:SAMPLEPREP_SUMMARY            	one for analysis by GC. Samples were placed briefly on a TurboVap® (Zymark) to
SP:SAMPLEPREP_SUMMARY            	remove the organic solvent. Each sample was then frozen and dried under vacuum.
SP:SAMPLEPREP_SUMMARY            	Samples were then prepared for the appropriate instrument, either LC/MS or
SP:SAMPLEPREP_SUMMARY            	GC/MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The samples destined for GC/MS analysis were re-dried under vacuum desiccation
CH:CHROMATOGRAPHY_SUMMARY        	for a minimum of 24 hours prior to being derivatized under dried nitrogen using
CH:CHROMATOGRAPHY_SUMMARY        	bistrimethyl-silyl-triflouroacetamide (BSTFA). The GC column was 5% phenyl and
CH:CHROMATOGRAPHY_SUMMARY        	the temperature ramp is from 40° to 300° C in a 16 minute period. Samples were
CH:CHROMATOGRAPHY_SUMMARY        	analyzed on a Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass
CH:CHROMATOGRAPHY_SUMMARY        	spectrometer using electron impact ionization. The instrument was tuned and
CH:CHROMATOGRAPHY_SUMMARY        	calibrated for mass resolution and mass accuracy on a daily basis. The
CH:CHROMATOGRAPHY_SUMMARY        	information output from the raw data files was automatically extracted as
CH:CHROMATOGRAPHY_SUMMARY        	discussed below.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Thermo-finnegan DSQ
CH:COLUMN_NAME                   	Restek 5% phenyl
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo DSQ
MS:INSTRUMENT_TYPE               	GC/MS
MS:MS_TYPE                       	EI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	MS type: Single Quadrupole Ion Mode: Electron Impact Comments: Metabolon
MS:MS_COMMENTS                   	Proprietary software used for data analysis and compound annotation
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	C1	C2	C3	C4	C5	C6	A1	A2	A3	A4	A5
Factors	Infused:Saline	Infused:Saline	Infused:Saline	Infused:Saline	Infused:Saline	Infused:Saline	Infused:Ang II	Infused:Ang II	Infused:Ang II	Infused:Ang II	Infused:Ang II
alanine	41545496.0	63963100.0	48605116.0	49887828.0	70591808.0	53403200.0	89689184.0	76791104.0	98502584.0	61176452.0	92229256.0
beta-alanine	110421.7	196964.3	101917.6	131495.8	90214.0	106594.0	122770.0	255334.4	207909.8	156393.2	148156.8
N-acetyl-beta-alanine	32841.4	27818.5	29179.7	22330.2	23446.7	17019.9	29551.9	40513.3	28356.8	29354.8	38913.3
2-aminobutyrate	638672.0	1393370.3	913830.1	968668.0	1084565.0	636560.3	1467156.4	1060001.0	1181237.8	898967.0	1141596.0
creatine	953857.9	1208332.9	1123761.5	961744.5	961882.0	936870.6	1523253.0	1101486.3	1336434.5	3165998.5	1165708.8
creatinine	27660.0	41140.7		25194.9	34800.6	22257.3	57748.5	38854.7	51188.0	70469.0	30674.0
2-hydroxybutyrate (AHB)	486413.0	1334584.0	653710.0	582494.0	412460.0	620232.6	1221774.0	587811.0	864309.6	776912.0	884314.8
cysteine	1319760.9	2550143.5	2187132.5	2310231.0	2349668.8	1464137.4	3524834.0	2123021.3	3693969.3	1735793.1	2358157.5
homocysteine	68106.5	66436.0	82388.3	39744.0	96163.7	63882.3		135550.8	140206.2	63990.5	78228.0
methionine	3486615.5	5176261.5	2396496.5	2483200.8	3693101.3	2463312.8	6056430.5	3967368.8	5716055.5	4558579.5	6106117.0
N-acetylmethionine	6853.5	7730.0	5427.4	4195.1		5680.7	10924.6	9172.6	11596.6	12485.2	9644.5
taurine	132838.0	240487.0	204671.0	175294.0	162963.0	222186.0	314345.0	237393.0	255095.0	262252.9	175507.0
glutamate	1068060.1	1011754.9	1053167.6	1071003.0	967283.4	853494.6	1168468.4	1339716.8	1284100.1	1402797.5	1263741.9
glutamine	616655.1	562675.3	513931.0	443115.1	785054.6	772310.3	891134.9	470549.3	623901.3	617806.0	690325.6
5-oxoproline	272331.4	239670.2	221420.1	273086.5	237237.6	228571.6	378932.1	282414.8	359737.6	300741.6	369709.9
cysteine-glutathione disulfide	441811.9	522869.9	479614.7	427103.1	466142.8	533101.2	520118.7	423897.7	503564.1	470521.6	505576.5
glutathione, oxidized (GSSG)	15145696.0	13714539.0	14085378.0	13371180.0	14630496.0	14004675.0	15698076.0	17639562.0	14924093.0	14640881.0	15712568.0
glutathione, reduced (GSH)	26513.3	43840.2	25398.4	131308.6	44399.4	33670.9	70596.3	88314.1	87953.2	40609.5	119373.1
ophthalmate	315643.5	380301.2	353382.3	263745.7	355979.8	298372.2	339698.1	317302.2	240461.5	284034.6	271998.9
betaine	1855253.5	1371706.9	1576985.5	1294081.4	1382536.6	1384432.5	1243479.0	1138107.4	1287533.4	1366224.9	2014309.4
dimethylglycine		676733.0		599119.4	360573.0	297011.0	349245.6		429209.3	251596.0	415972.5
glycine	19835662.0	30292428.0	25792210.0	21859734.0	26950914.0	19361244.0	40500156.0	40342652.0	44303860.0	32634056.0	36390672.0
N-acetylglycine	134683.5	165376.0	140650.0	145226.0	262708.4	132312.0	263832.9	173666.6	261579.2	232250.0	136933.0
sarcosine (N-Methylglycine)		796019.3	560106.0	598467.6	341717.0	466779.0	705279.0	756765.8	520206.0	633402.0	508710.8
serine	5570910.0	10986318.0	8701500.0	8020192.5	10507238.0	6579448.0	13223039.0	15153341.0	15943932.0	10859915.0	13692420.0
threonine	211163.2	177310.8	149011.0	207840.5	256364.7	183265.7	263378.2	232290.1	285982.3	350002.8	345636.9
histidine	43070.2	41007.8	49241.1	37385.2	19290.2	51411.0	52067.8	52350.4	59227.8	41543.7	54912.1
2-aminoadipate	593653.4	845134.0	728253.0	607968.0	937163.8	699074.0	1288592.9	1124663.9	1099584.4	838404.4	918800.6
lysine	1589430.5	2108822.3	1121180.1	1313138.8	1334076.6	1248020.9	2869885.3	3683491.5	3300790.5	2304258.5	2464850.0
N-6-trimethyllysine	1461288.0	1483293.8	1488352.3	1206437.1	1357336.8	1416371.8	1553293.8	1784068.5	1550073.5	1604961.1	1686489.8
pipecolate	1008654.6	401513.9	371656.4	258491.2	348968.1	1509345.9	703941.5	534536.1	539359.2	596414.5	358890.5
2-(4-hydroxyphenyl)propionate	90786.0	172382.6	179992.5	255604.0		174065.9	373964.0	288672.0	334981.4	191861.7	222945.7
3-(4-hydroxyphenyl)lactate	12682.5	21414.5	16166.2	12642.8		19463.0	41857.4	18046.4	34513.4	18412.1	19226.2
3-phenylpropionate (hydrocinnamate)		62557.1	70534.0	84423.2	11313.5	104442.2	97573.5	143326.5	48118.2	184480.1	121541.3
N-acetylphenylalanine	57507.1	43870.9	44817.4	39636.0	44140.2	47094.0	95120.1	57421.3	52805.9	68197.4	70046.3
phenol sulfate	47393.7	119304.0	23531.1	39282.0	16756.1	32509.5	381077.9	120000.0	186346.4	251459.3	83528.7
phenylacetylglycine	4299.1	15985.9	12508.3	8999.2		33584.3	57737.8	10889.3	17153.1	13741.2	13511.2
phenylalanine	9954776.0	9648126.0	9020356.0	8372419.5	9090933.0	8619718.0	12483770.0	11012468.0	11603604.0	10916231.0	15241537.0
tyrosine	3879523.5	4005716.5	4107394.8	2780746.8	3581691.0	3227019.3	4395578.5	3451196.0	4483908.0	4593363.5	7268892.5
5-methylthioadenosine (MTA)	114709.9	75823.1	93271.0	51244.7	110842.9	109426.1	166315.0	212743.8	176517.0	169920.3	158039.4
spermidine	1765267.3	1923918.3	1934178.9	1774982.8	2021886.4	1559471.3	3011916.0	2460515.8	2505190.3	2827456.3	2735224.3
3-indoxyl sulfate	23352.0	92857.0	36191.4	119667.6	7312.9	119972.0	171950.3	54791.5	88322.2	85716.0	29482.3
C-glycosyltryptophan		18986.9	18707.0	19436.3	17769.8		26626.0	22269.9	24517.0	17614.6	18509.0
kynurenine	77776.8	95967.4	83619.4	114014.9	86347.6	90847.1	116448.2	79121.7	98994.2	96413.1	134229.4
N-acetyltryptophan	12415.9	10259.2	10508.4	9674.7		9247.8	14277.2	11899.7	12401.9	14667.8	14472.2
serotonin (5HT)	165452.2	173687.7	231352.6	236649.8	148305.7	167101.7	139247.7	78506.4	120044.5	102768.9	139631.9
tryptophan	6770922.0	5300137.0	6869242.0	6763725.0	5275510.5	4671636.0	8028306.0	7668459.0	6319513.5	8291292.5	9222822.0
arginine	1830658.1	3511254.8	2116000.8	2028265.8	3017590.5	1482273.5	6994848.0	4860309.0	6256336.5	3777994.8	4930608.0
citrulline	185147.6	198768.2	213098.4	188712.5	190533.6	189986.8	320091.4	362840.0	334864.8	280191.1	293091.8
homocitrulline		25960.7	18712.6		17319.1	17516.8	36415.1	34082.5	21553.9	25103.2	21153.9
N-acetylornithine	253164.1	281642.5	274116.0	263692.7	197827.4	263266.7	440787.0	308241.6	302253.4	286138.8	329827.9
ornithine	2060788.8	2681634.8	1570664.9	1914699.5	1695406.6	1478454.5	2876084.5	4492834.0	3826940.0	2496999.3	2957174.0
proline	1106941.1	1509278.8	1000034.6	1141189.8	1158620.8	866260.9	1827335.8	1280542.4	1639845.6	1635320.4	1941091.6
trans-4-hydroxyproline	597660.1	819335.1	715678.3	667661.8	1222410.3	505151.0	1766890.0	1836069.1	1725347.3	990978.2	1034009.8
urea	120644408.0	251154992.0	190159872.0	198585952.0	197343024.0	159815216.0	229500096.0	242456272.0	248286016.0	187513424.0	168533744.0
2-methylbutyroylcarnitine	32496.5	32021.9	34120.7	27274.7	30721.6	27055.0	42781.5	43509.4	44851.1	44923.1	44470.9
3-methyl-2-oxobutyrate	76579.3	50027.3	67968.4	27604.2	8758.1	67505.7	109969.8	73398.3	68407.8	81731.9	64729.4
3-methyl-2-oxovalerate	179698.1	106778.6	125471.1	72125.5	18489.2	127991.5	217356.1	169164.3	199597.0	165011.8	191409.5
4-methyl-2-oxopentanoate	221890.0	107391.2	120221.3	83389.8	14611.9	116926.6	315586.5	185532.8	261578.9	181890.0	234815.7
alpha-hydroxyisovalerate	598221.1	1353852.4	1295075.5	731245.8	982791.0	1193510.6	1084922.0	970529.8	870385.7	809924.4	1215292.9
beta-hydroxyisovalerate	52471.9	115377.5	170684.1	127778.7	29694.1	155578.1	106867.7	40615.1	107727.9	72889.9	56371.2
hydroxyisovaleroyl carnitine	42160.6	61610.7	74544.1	56890.1	76735.5	58356.1	92951.5	91745.5	71098.6	105087.2	116503.1
isobutyrylcarnitine	42718.0	54010.3	44810.5	42137.3	40796.1	43767.7	134266.7	64937.6	69573.2	85050.3	66127.3
isoleucine	9930681.0	9495639.0	10615750.0	6998513.0	9927223.0	8612486.0	9102038.0	8767046.0	10295614.0	11522102.0	12970134.0
isovalerylcarnitine	52733.2	46839.6	42718.8	39453.0	48149.0	35013.3	68958.0	60536.1	61666.1	71583.7	51517.0
isovalerylglycine	70757.7	70097.1	56590.9	53867.1	65371.0	77488.6	155200.7	86207.5	81281.1	91599.6	78933.9
leucine	14470633.0	15768596.0	13763279.0	9329954.0	14727227.0	10188685.0	15252146.0	13876398.0	16784376.0	17501278.0	21389364.0
N-acetylleucine	108212.7	138321.8	71717.4	84139.9	72933.3	77986.5	218883.5	98081.4	139270.2	194563.2	142304.6
valine	4891956.0	5112770.0	4494205.5	3460157.5	4128892.5	3868485.3	6067135.5	4055559.8	4999047.0	5479219.5	5611145.0
erythronate	50575.1	96901.6	64368.6	102958.0	112450.5	93010.4	183550.0	130737.0	179006.8	79699.8	63558.0
N-acetylneuraminate		376883.6	205989.0	307747.2	205275.0	300330.0	351929.5	324302.1	338340.0	258586.2	254065.0
fructose	668638.0	1249297.9	1354788.0	1061733.9	1444947.1	1447156.0	1373237.6	1127065.9	1373653.0	5052699.0	1210427.8
mannose	1425037.5	4401836.0	5901078.0	5696402.5	3948548.0	4149349.5	3179265.8	2834863.3	3642530.8	2484784.5	2629072.5
1,5-anhydroglucitol (1,5-AG)	1195296.0	2151959.8	2529190.5	2086490.6	2165751.8	2001281.6	1668072.3	1841247.8	1831514.4	1317251.9	1776432.8
2,3-diphosphoglycerate	1713122.8	5161208.5	3713411.8	3312612.0	2379545.8	3140983.0	4291128.0	4116786.3	4501413.5	3067632.8	3972965.8
3-phosphoglycerate	1485837.9	2307762.5	2428092.8	2415791.3	3068201.8	1818355.5	3707169.5	3216103.8	3100091.8	1955367.4	2966848.0
dihydroxyacetone phosphate (DHAP)	461117.4	273260.0	321233.0	368564.9	67832.0	470529.5	251529.0	237706.0	282724.0	155750.0	342256.3
glucose	96004104.0	249415216.0	263511520.0	280111808.0	254565920.0	240356352.0	203730960.0	161742016.0	216739408.0	149678864.0	164908704.0
glycerate	148093.1	176860.6	227563.8	190800.5	184794.3	174185.3	277135.6	211612.6	249222.1	295313.1	246746.3
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate	103525.4	99853.6	111700.8	98361.2	59082.6	540796.4	118976.5	100475.5	105205.2	84219.8	140139.7
lactate	144855840.0	61173100.0	74572768.0	79848416.0	74370776.0	90716768.0	198930688.0	259994608.0	142204288.0	176233568.0	198715808.0
phosphoenolpyruvate (PEP)	573452.7	1186091.4	1037071.9	1148714.8	1278828.9	912712.2	1307332.1	1506538.5	1529831.5	1132519.1	1573425.9
pyruvate	570601.2	72943.0	69016.0	45936.0	82533.5	173394.9	165925.9	191601.9	155828.5	113186.0	216965.7
threonate	169692.0	376234.0	345511.0	376360.0	390107.0	556479.0	776133.0	602257.1	468322.0	358349.0	261766.0
heme	554421.0	1334180.3	615956.8	4922913.5	969575.2	1166668.3	1076304.9	1308941.1	1992254.5	661562.8	2365325.3
adenosine 5'diphosphoribose	172626.9	182984.5	232279.7	191562.2	31408.8	188476.4	197547.5	179950.9	203495.6	190668.3	174767.1
nicotinamide	7016505.5	5713386.0	7344809.0	7311850.0	8107284.5	6908851.5	7820276.5	8059897.0	7479791.0	8008176.5	7180998.5
trigonelline (N'-methylnicotinate)	131918.5	208962.0	96450.1	193009.5	168349.3	119711.1	291681.1	234141.3	254327.4	210527.6	194465.9
pantothenate	113314.6	107333.0	110494.1	90867.7	105024.4	101633.7	200805.8	174688.9	164210.5	172645.2	171686.2
alpha-tocopherol	19244.0	48769.3	38522.7	44592.6	54691.9	50280.3	62146.4	88873.4	59133.0	34498.0	53057.0
cis-aconitate	156814.9	132921.9	139736.9	150451.8	31147.7	159364.0	259872.1	131061.2	186705.1	212877.2	176670.3
citrate	3015196.5	7898726.0	7342810.5	9869551.0	7416989.0	8207166.0	13172375.0	7698830.0	10527906.0	9022458.0	7145915.5
fumarate	213100.4	275654.5	200259.6	207092.3	236837.8	220852.8	534733.5	418343.3	402840.7	327330.7	393300.9
malate	567380.8	731447.6	614820.1	701690.6	702798.3	723322.4	1635093.1	1151349.1	1075038.0	1030785.3	1219702.1
succinate	52205.0	41945.0	63137.3	52276.8	9207.8	53589.5	105369.0	76086.8	80770.9	80670.7	77940.9
succinylcarnitine	130583.2	99659.1	107030.1	90017.7	112650.9	122276.6	129338.0	136765.7	124317.5	125027.3	156569.4
acetylphosphate	970684.8	1705056.8	1633469.6	1346657.9	1132109.1	1316798.3	1484740.9	1596150.5	1502049.5	1217578.8	1354285.8
phosphate	120587480.0	211493936.0	184240560.0	193978016.0	199558992.0	179635088.0	209746112.0	195239216.0	197553392.0	129346008.0	195629712.0
pyrophosphate (PPi)	455711.4	1613375.1	1200690.8	1034491.4	547962.5	750007.6	1152587.3	1014622.0	1019729.9	760694.1	1220771.4
alpha-muricholate		23395.8	85478.9	11292.3		95781.6	13012.3				12144.5
cholate	11778.6	34174.0	154251.4	16739.6		53309.0	10184.5		10247.4		11889.3
tauro-beta-muricholate	12507.3	18632.6	7429380.0			40540.3	10796.4	418554.4	478887.4	13232.8	25484.8
taurocholate	23693.0	31320.3	12606384.0	13806.1	5271.6	37199.9	19336.7	838188.6	1031457.1	22801.7	69886.8
taurodeoxycholate		7247.4	767845.5	4231.3			6317.3	25090.4	39308.2	6908.5	18261.9
tauroursodeoxycholate			287213.3					8965.1	11986.2		
3-dehydrocarnitine*	1478697.1	1347477.1	1130075.5	1826327.6	789931.3	657027.2	1059973.1	2060524.9	1578400.4	1965792.1	1702888.3
acetylcarnitine	3862136.5	3678903.0	3169939.3	3483197.3	2902050.8	3625484.5	5161390.5	5156765.5	4488718.5	5198171.0	4665529.5
carnitine	1010043.9	954320.0	1081387.4	1142703.3	962038.1	970830.2	1023523.3	1099840.3	1086594.8	1252697.1	1189743.1
deoxycarnitine	226625.2	212952.4	225253.2	261709.7	218268.9	263666.7	295467.8	273921.1	259003.0	270309.0	310989.3
hexanoylcarnitine	28618.1	15487.2	30534.6	15875.7	24803.1	29188.0	59204.8	42203.6	40691.3	46227.5	49500.7
octanoylcarnitine	41648.2	56009.7	58622.9	42082.4	49661.3	63448.5	77988.7	71240.5	74658.5	87950.4	68361.8
oleoylcarnitine	15788.2	15668.2	130614.8	30457.4		56262.5	35712.8	18967.8	23731.9	16683.2	38723.1
12-HEPE	2522545.5	1662894.1	2230790.0	1547098.1	473960.0	1899771.3	1109448.4	2260985.0	2184652.5	1918623.8	2039065.4
12-HETE	3125605.3	2029352.8	2332207.0	2944339.0	568454.9	2317183.0	845820.3	940353.9	1362275.6	1643310.8	1244194.4
dihomo-linolenate (20:3n3 or n6)	441645.0	364621.9	459252.6	365390.3	72882.8	330310.9	296680.3	481748.8	356495.6	413253.8	331622.6
docosahexaenoate (DHA; 22:6n3)	4386795.5	3834113.8	5307977.0	3347198.0	814523.4	3418268.3	2634431.5	3990683.0	3226266.3	3799727.3	3537821.0
docosapentaenoate (n3 DPA; 22:5n3)	790701.3	655628.4	961465.4	508372.2	118604.4	486827.8	489363.8	920369.3	644838.1	752943.8	426451.8
eicosapentaenoate (EPA; 20:5n3)	1475874.3	1344214.6	1341590.6	716263.8	309664.5	1008667.3	811956.5	1709173.3	887979.4	1658517.4	945899.5
linoleate (18:2n6)	17806552.0	15615920.0	15109690.0	11645449.0	4082006.0	12854386.0	9075822.0	20382358.0	18403560.0	21766558.0	14261754.0
linolenate [alpha or gamma; (18:3n3 or 6)]	1915763.4	1604299.6	1463265.6	1105983.0	394328.9	1306073.0	948199.4	2551126.5	1894397.0	2748184.3	1441171.9
hexanoylglycine	28546.2	18128.5	55819.0	25658.3	17481.9	25544.8	55270.9	42826.7	32803.1		27163.2
butyrylcarnitine	112213.5	118212.5	86546.1	95128.0	87690.8	88124.1	334749.9	201970.5	147175.5	187728.1	146432.7
butyrylglycine	59179.8	44990.2	32650.0	59156.7	57705.9	48399.4	392950.0	91399.6	75997.2	82162.3	29361.7
propionylcarnitine	358820.2	512615.6	391923.0	347865.8	305317.7	372162.2	493799.3	365360.3	360763.9	535608.3	444291.0
malonylcarnitine	38409.6	43009.7	39565.7		49299.0	49590.8	42496.4	31370.8	52810.2	35299.5	37712.4
17-methylstearate	35474.9	25007.5	43321.5	19720.9		25163.8	17438.6	50518.0	24536.7	26005.8	28474.2
methyl palmitate (15 or 2)	232063.1	340415.8	433188.8	333847.8	150363.2	319957.3	390276.5	248684.2	234283.7	334295.3	300732.6
azelate (nonanedioate)	7262.0	4623.8	8008.9	4548.5		5573.8	7581.3	6560.9	8173.5	7604.8	10262.4
13-HODE + 9-HODE	373589.4	266867.2	277561.2	213674.0	56666.3	234842.7	156083.2	317283.0	380994.9	374187.8	291387.3
2-hydroxystearate	37874.0	30559.2	29422.1	36127.6	27541.2	22999.1	54221.4	23383.3	47779.6		31159.8
choline	1079635.5	818042.3	784306.8	933857.0	842434.0	1394958.6	969200.5	1066030.9	1054137.1	873670.0	910553.3
ethanolamine	66152.3	102738.0	77059.0	76451.0	120494.0	102969.1	138095.4	232132.2	214461.0	152686.9	131834.0
glycerol 3-phosphate (G3P)	566606.3	902411.4	773569.6	1143753.4	1167740.6	798685.6	973823.8	1055539.6	1108873.8	757556.8	1086191.5
glycerophosphorylcholine (GPC)	502773.2	442361.2	479442.0	576129.3	511584.3	408986.8	547264.7	581717.7	550026.0	487586.6	587795.6
phosphoethanolamine	230453.0	312825.4	253225.1	321650.7	322603.7	186883.6	509090.1	469908.8	459869.5	276665.3	412343.3
chiro-inositol	95469.1	530778.1	196804.3	441180.3	318599.0	203507.0	509075.4	364294.5	456774.2	231075.7	228908.0
myo-inositol	2366975.8	7415143.0	5371376.5	8212831.0	5983386.5	6155796.5	8876361.0	6165021.0	8236869.5	3905772.5	4963485.5
pinitol	65828.0	171792.4	97368.0	214084.0	180850.6	123613.9	262134.3	204861.0	258937.1	190711.1	146850.3
1,2-propanediol	533602.0	761786.1	1113037.0	839733.0	933569.0	689411.0	774086.0	1163129.6	680573.4	817265.0	888084.5
3-hydroxybutyrate (BHBA)	5134007.0	3551737.8	2902888.3	4943594.0	4076259.3	3556951.8	11261307.0	8786215.0	7232204.5	7108573.5	7640417.0
10-heptadecenoate (17:1n7)	332712.4	311356.4	347146.0	268789.3	100020.1	272132.6	188835.7	445964.1	305725.1	393043.5	340506.9
10-nonadecenoate (19:1n9)	90676.7	77908.3	113712.0	63480.8	24565.9	70785.1	44412.4	146042.6	89838.9	127602.8	72087.4
adrenate (22:4n6)	159050.7	253585.1	158440.8	120846.1	20606.6	71926.3	357730.6	159900.2	327011.0	342667.1	315322.2
arachidonate (20:4n6)	1868934.6	1865681.5	2126741.8	1415807.5	382880.9	1480613.1	1683761.3	2310951.0	1521528.6	1992703.5	1605346.6
dihomo-linoleate (20:2n6)	469240.5	406294.5	499027.1	287456.7	87667.0	300476.1	223893.4	630375.8	464331.5	636615.1	322999.0
eicosenoate (20:1n9 or 11)	876906.9	767042.5	1356781.4	443239.8	213491.7	693924.1	305281.4	1589942.8	976684.2	1110396.9	755201.6
margarate (17:0)	725617.4	743143.0	912493.3	557128.4	240882.7	569387.4	574563.6	950816.1	849179.1	964178.8	792265.0
myristate (14:0)	2638921.3	2401431.3	2485857.8	2391962.3	705842.9	2487220.8	2006062.9	2744847.5	2266891.5	2605991.5	2375114.3
myristoleate (14:1n5)	47749.4	67049.9	84725.3	80152.9	22450.6	47180.3	27554.8	33530.7	65392.8	76717.1	31278.2
nonadecanoate (19:0)	106709.3	100055.6	155608.1	71986.2	15473.3	95023.7	69661.6	175893.0	101753.9	138763.3	142656.0
oleate (18:1n9)	21083918.0	16377375.0	17916264.0	13690778.0	5189022.5	14533864.0	10381441.0	26650962.0	21619338.0	23254384.0	16835926.0
palmitate (16:0)	26021920.0	20562074.0	23285604.0	20266500.0	8109380.0	19660046.0	22535590.0	31001728.0	27726858.0	25039924.0	26105430.0
palmitoleate (16:1n7)	5213559.0	2849468.5	3525606.5	3390784.8		3760611.8	2485367.3	6052079.5	4286330.5	4691974.0	1552084.8
stearate (18:0)	10905525.0	9972078.0	12335314.0	8516525.0	3682225.5	8958400.0	11256349.0	14435632.0	12567256.0	12943878.0	13509104.0
stearidonate (18:4n3)	171643.0	194222.9	102927.4	61142.3	34279.6	122173.4	22695.1	175497.4	154902.6	195363.8	76132.4
1-arachidonoylglycerophosphocholine	53069.2	78008.1	45777.0	368762.7	85249.1	58383.4	54116.4	83390.6	97114.9	25630.4	169174.0
1-arachidonoylglycerophosphoethanolamine	294371.9	237130.2	305982.2	264300.3	48457.3	218048.3	159233.0	316480.3	203755.2	232758.0	186934.0
1-arachidonoylglycerophosphoinositol	31498.6	52561.5	90866.3	99734.3	10309.9	73099.0	37867.3	36680.9	59543.6	60705.5	57783.3
1-docosahexaenoylglycerophosphocholine	105430.7	114396.9	83099.6	398958.8	90539.2	115914.0	129335.4	140244.9	164679.3	127205.9	171172.5
1-linoleoylglycerophosphocholine	355817.1	656160.2	376229.3	1903308.9	400270.0	484600.6	458838.8	554016.0	670800.7	249338.6	829367.5
1-linoleoylglycerophosphoethanolamine	199008.7	145083.9	156341.1	165276.6	20490.0	108615.1	96153.4	222440.9	146444.2	135803.8	140955.3
1-oleoylglycerophosphocholine	135296.1	193271.2	123725.9	384718.4	119927.4	157604.5	172716.6	194995.6	153349.5	122443.9	271972.8
1-oleoylglycerophosphoethanolamine	213717.8	203733.4	221221.3	221852.3	42330.8	171387.7	148482.5	204502.6	202588.5	172371.6	187903.8
1-oleoylglycerophosphoserine	64597.3	54176.4	55232.3	70070.8	10530.6	64574.6	76880.8	77825.0	101854.6	87452.8	53960.1
1-palmitoleoylglycerophosphocholine	39120.7	47788.2	28028.1	123820.5	32151.2	32027.4	31385.2	46853.1	58150.2	44497.7	92198.3
1-palmitoylglycerophosphocholine	814779.9	1007699.0	784360.4	1506350.5	585061.6	590581.8	940862.9	687863.4	680744.2	926561.4	935557.3
1-palmitoylglycerophosphoethanolamine	188328.8	149627.9	176947.9	185818.4	33441.9	159852.8	245538.2	249847.3	234568.7	202544.3	229122.1
1-palmitoylglycerophosphoinositol	27022.0	20900.2	17886.8	44747.0		28060.5	14589.2	27431.7	29207.5	19866.1	14690.0
1-palmitoylplasmenylethanolamine	107313.1	103216.2	140578.8	149410.7	23346.3	88822.9	106560.3	104515.1	116149.3	108639.4	96045.1
1-stearoylglycerophosphocholine	277269.0	353645.3	303949.5	229673.1	192085.2	174097.9	384951.8	218418.6	73012.0	392129.8	355529.1
1-stearoylglycerophosphoethanolamine	156227.2	127364.3	143477.6	134857.1	34870.8	116114.8	158706.9	173508.6	191806.6	143012.2	129698.6
1-stearoylglycerophosphoinositol	76485.4	39329.3	70340.8	72576.3	7310.0	58973.3	51622.4	60863.7	82724.7	59587.1	49353.5
2-arachidonoylglycerophosphoethanolamine	45704.5		49886.9	125692.5	54807.2		44548.8			43337.8	59889.1
2-docosahexaenoylglycerophosphoethanolamine	63960.7	51715.6	76424.2	94080.7		88451.7	110424.3	59832.8	40328.1	38896.2	53897.3
2-linoleoylglycerophosphocholine	75808.5	58098.0		166188.6			82091.0		79017.0		77834.9
2-oleoylglycerophosphoethanolamine	35480.0	23342.9	10420.5	24387.8	12575.5	21820.4	19395.5	22883.1		25502.6	16428.3
2-palmitoylglycerophosphocholine	64181.7	66696.7	77757.3	220902.0	45739.1	53308.6	66543.4	71119.3	86904.9	57920.6	71962.1
2-palmitoylglycerophosphoethanolamine	25504.0		19815.5	14075.1			22193.3	29866.3	21249.5	10884.3	21900.0
caprate (10:0)	255793.7	249846.9	316582.2	315345.7	43985.8	402234.0	153157.5	206051.6	198116.5	254427.1	218418.9
caproate (6:0)	43152.9	27191.5	37652.1	30480.7	10494.4	40052.2	28534.4	38155.5	48827.2	31056.4	36489.7
caprylate (8:0)	57979.0	67069.0	95571.9	90737.2	16846.0	128233.2	60300.8	63244.6	74570.8	69578.4	81463.4
heptanoate (7:0)	19659.7	20993.9	27794.2	25865.4		32152.6	16782.5	17861.2	15499.0	17753.7	21287.5
laurate (12:0)	792738.4	1020986.7	1156120.1	1155285.9	187610.2	1166757.6	534824.1	507145.3	517106.6	929584.4	602374.0
pelargonate (9:0)	548066.3	587642.8	797522.4	788914.8	98370.8	957154.3	427294.2	478440.6	477311.8	620142.9	592525.4
1-stearoylglycerol (1-monostearin)	61342.3	52240.0	52083.0	100260.7	122296.0	53814.6	86041.0	102180.0	127264.9	127569.9	142725.2
palmitoyl sphingomyelin	1956710.9	3505452.8	3619097.8	4043184.8	4567613.0	3833817.8	4999760.0	4504461.0	3593590.5	2894239.0	4955870.0
campesterol	568018.7	852886.0	462896.1	468853.0	531046.3	523471.0	426955.0	895829.6	709364.3	313499.0	893900.4
cholesterol	24111906.0	41953488.0	36335576.0	35260560.0	37821092.0	36602848.0	41266288.0	43215408.0	42176372.0	27656090.0	40407208.0
methylphosphate	353992.9	628258.0	421397.5	539521.0	557231.0	436030.7	637984.5	843370.9	642305.0	448996.0	577196.0
inosine 5'-monophosphate (IMP)	1188892.0	831204.8	948866.7	890423.4	1223564.5	1335301.6	1196689.8	1504959.8	1300183.0	1073348.5	1676379.0
adenosine 5'-diphosphate (ADP)	198022.6	183646.7	228484.4	174106.2	62435.6	122275.0	162685.6	167890.0	178610.8	183292.5	183898.0
adenosine 5'-monophosphate (AMP)	392885.3	371805.9	419716.6	270424.1	755534.8	3622818.8	840974.6	609880.7	385967.5	268146.3	625781.7
guanosine 5'- monophosphate (5'-GMP)	131063.2	73650.3	94069.2	95407.5	125509.6	328568.4	113857.3	117056.4	163288.1	83128.7	143211.5
allantoin	130194.2	185187.3	183800.8	169546.8	159042.3	208896.5	227041.6	186126.2	202915.6	149211.3	164181.9
urate	77197.8	81846.0	128664.2	97092.0	113885.4	252018.8	378247.5	204111.0	154508.3	101037.0	194277.0
orotate	31675.0	56261.2	46222.4	80752.4	49425.9	28895.0	72133.4	86780.5	59320.3	46656.8	74441.2
pseudouridine	15600.5	19644.7	19932.5	17466.3		17081.7	25905.2	24642.9	26281.0	22350.2	18616.9
uracil	31546.2	46597.9	51686.2	55136.6	59894.8	73609.3	245383.5	110755.2	98572.0	76599.9	119211.0
uridine	29967.2	11055.8	22266.9	16976.8	5271.7	61000.9	35328.5	37963.5	30244.8	32867.8	44718.1
alanylalanine	95136.3	74719.0	107215.4	89204.3	161238.0	79084.7	133610.2	154806.6	138611.0	100448.7	168752.3
gamma-glutamylisoleucine	77542.0	85048.2	64085.8	76698.1	71287.8	50602.9	104202.1	73241.2	83568.8	74092.4	74905.0
gamma-glutamylleucine	278465.2	337157.8	209723.3	288894.3	219816.1	162126.2	381034.7	231640.5	304864.1	293643.9	307152.3
gamma-glutamylphenylalanine	119488.7	146671.5	94428.5	139755.1	98266.4	69788.8	178462.6	87858.3	134501.3	122994.3	133112.0
gamma-glutamylthreonine	34832.9	45578.4	46085.4	35084.1	40745.5	38426.1	47088.1		46372.3	44934.1	39185.0
gamma-glutamyltyrosine	52249.1	77727.4	45594.3	59870.3	39484.0	22893.9	88248.5	32191.3	60243.0	57823.9	74456.0
gamma-glutamylvaline	267340.1	285675.6	270723.9	258568.0	251717.7	212010.6	358726.5	305261.8	293628.1	252674.3	270626.4
benzoate	692067.1	1450792.0	1504695.5	1307381.1	1614718.6	1981109.3	1072581.0	1325864.0	1046849.5	944414.8	1713600.3
hippurate	8135.8	165501.6	126597.4	198267.3	30199.9	188179.1	201906.9	162853.5	187332.9	265784.5	165194.0
glycerol 2-phosphate	150421.9	150544.9	198061.0	202583.7	209147.7	170845.8	207716.8	246328.0	229914.4	175277.3	251150.2
glycolate (hydroxyacetate)	632543.0	1490230.1	1059326.5	1058137.4	1343389.5	1011485.7	1200292.6	1039944.5	1295799.9	783306.8	1015951.3
iminodiacetate (IDA)	3062674.3	5799202.0	5454535.5	5434749.0	4541678.0	3023800.3	7384151.0	7745466.0	8302067.0	5789381.5	6273212.0
Isobar: 2-propylpentanoic acid, 2-ethylhexanoic acid	127322.8	122028.9	203135.1	196085.4	20439.2	249286.3	112145.1	129230.5	132803.9	149373.4	175224.7
EDTA	4853732.5	4344723.5	4963157.0	4713895.0	981270.1	141028.4	4015317.5	4682878.0	5218165.0	5399174.5	3936147.0
cinnamoylglycine		45990.6	33475.6	38667.8	6794.8	53492.0	39876.3	53066.7	52321.4	82162.8	45589.3
ergothioneine	1335288.0	841755.4	1529315.6	860992.7	1094931.8	1314192.3	1678633.1	1552803.4	1270755.9	1571682.1	1724366.6
homostachydrine	664611.0	688316.6	550877.9	541215.1	421152.6	487189.4	572081.9	769254.4	750470.9	633813.6	694373.1
stachydrine	1398941.6	1645539.1	1026831.2	1374712.6	1222126.8	1080103.4	1978177.5	1681150.4	1928324.8	1633694.1	1529642.0
erythritol	58573.5	193997.0	111743.6	162530.3	131779.3	147214.0	270560.7	184270.6	212798.0	135351.6	120807.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	COMP_ID	PLATFORM	retention index	MASS	CAS	PubChem ID	KEGG ID	HMDB
alanine	Amino acid	Alanine and aspartate metabolism	1126	GC/MS	1147.6	115.9	56-41-7;		C00041	HMDB00161
beta-alanine	Amino acid	Alanine and aspartate metabolism	55	GC/MS	1451.8	174	56-41-7;107-95-9;		C00099	HMDB00056
N-acetyl-beta-alanine	Amino acid	Alanine and aspartate metabolism	37432	LC/MS Pos	1460	132.1	3025-95-4;	76406	C01073
2-aminobutyrate	Amino acid	Butanoate metabolism	1577	GC/MS	1215.7	130	1492-24-6;		C02261	HMDB00650
creatine	Amino acid	Creatine metabolism	27718	LC/MS Pos	758	132.1	57-00-1;	586	C00300	HMDB00064
creatinine	Amino acid	Creatine metabolism	513	LC/MS Pos	730	114.1	60-27-5;	588	C00791	HMDB00562
2-hydroxybutyrate (AHB)	Amino acid	Cysteine, methionine, SAM, taurine metabolism	21044	GC/MS	1169.4	130.9	3347-90-8;	440864	C05984	HMDB00008
cysteine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	31453	GC/MS	1560.1	218	52-90-4;56-89-3;		C00097	HMDB00574
homocysteine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	15128	GC/MS	1648.2	128	454-29-5;	778	C00155	HMDB00742
methionine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	1302	LC/MS Pos	1252	150.1	63-68-3;		C00073	HMDB00696
N-acetylmethionine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	1589	LC/MS Neg	1805	190.1	65-82-7;	448580	C02712	HMDB11745
taurine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	2125	GC/MS	1616.4	254.1	107-35-7;		C00245	HMDB00251
glutamate	Amino acid	Glutamate metabolism	57	LC/MS Pos	700	148.1	56-86-0;	611	C00025	HMDB03339
glutamine	Amino acid	Glutamate metabolism	53	LC/MS Pos	684	147.2	56-85-9;		C00064	HMDB00641
5-oxoproline	Amino acid	Glutathione metabolism	1494	LC/MS Pos	1446	130.1	98-79-3;	7405	C01879	HMDB00267
cysteine-glutathione disulfide	Amino acid	Glutathione metabolism	35159	LC/MS Pos	821	427.1	13081-14-6;	4247235		HMDB00656
glutathione, oxidized (GSSG)	Amino acid	Glutathione metabolism	38783	LC/MS Pos	1535	307.3	103239-24-3;		C00127	HMDB03337
glutathione, reduced (GSH)	Amino acid	Glutathione metabolism	2127	LC/MS Pos	1274	308.1	70-18-8;	124886	C00051	HMDB00125
ophthalmate	Amino acid	Glutathione metabolism	34592	LC/MS Pos	1457	290.1	495-27-2;	9817431		HMDB05765
betaine	Amino acid	Glycine, serine and threonine metabolism	3141	LC/MS Pos	721	118.2	107-43-7;	247		HMDB00043
dimethylglycine	Amino acid	Glycine, serine and threonine metabolism	5086	GC/MS	1030	57.9	1118-68-9;		C01026	HMDB00092
glycine	Amino acid	Glycine, serine and threonine metabolism	11777	GC/MS	1166	101.9	56-40-6;		C00037	HMDB00123
N-acetylglycine	Amino acid	Glycine, serine and threonine metabolism	27710	GC/MS	1396.4	143.9	543-24-8;	10972		HMDB00532
sarcosine (N-Methylglycine)	Amino acid	Glycine, serine and threonine metabolism	1516	GC/MS	1182.9	116	107-97-1;		C00213	HMDB00271
serine	Amino acid	Glycine, serine and threonine metabolism	1648	GC/MS	1389.1	204	56-45-1;		C00065	HMDB03406
threonine	Amino acid	Glycine, serine and threonine metabolism	1284	LC/MS Pos	713	120.1	72-19-5;		C00188	HMDB00167
histidine	Amino acid	Histidine metabolism	59	LC/MS Neg	757	154.1	5934-29-2;		C00135	HMDB00177
2-aminoadipate	Amino acid	Lysine metabolism	6146	GC/MS	1686.5	260.1	542-32-5;1118-90-7;	469	C00956	HMDB00510
lysine	Amino acid	Lysine metabolism	1301	GC/MS	1836.7	317.2	56-87-1;	5962	C00047	HMDB00182
N-6-trimethyllysine	Amino acid	Lysine metabolism	1498	LC/MS Pos	650	189.2	23284-33-5;	159659
pipecolate	Amino acid	Lysine metabolism	1444	LC/MS Pos	1120	130.1	4043-87-2;	849	C00408	HMDB00070
2-(4-hydroxyphenyl)propionate	Amino acid	Phenylalanine & tyrosine metabolism	35632	GC/MS	1635	193	938-96-5;	102526	C03080
3-(4-hydroxyphenyl)lactate	Amino acid	Phenylalanine & tyrosine metabolism	32197	LC/MS Neg	1395	181.1	6482-98-0;	9378	C03672	HMDB00755
3-phenylpropionate (hydrocinnamate)	Amino acid	Phenylalanine & tyrosine metabolism	15749	LC/MS Neg	2830	149.1	501-52-0;		C05629	HMDB00764
N-acetylphenylalanine	Amino acid	Phenylalanine & tyrosine metabolism	33950	LC/MS Pos	3563	208.1	2018-61-3;	74839	C03519	HMDB00512
phenol sulfate	Amino acid	Phenylalanine & tyrosine metabolism	32553	LC/MS Neg	2199	173.1	937-34-8;	74426	C02180
phenylacetylglycine	Amino acid	Phenylalanine & tyrosine metabolism	33945	LC/MS Neg	2377	192.1	500-98-1;	68144	C05598	HMDB00821
phenylalanine	Amino acid	Phenylalanine & tyrosine metabolism	64	LC/MS Pos	2056	166.1	63-91-2;		C00079	HMDB00159
tyrosine	Amino acid	Phenylalanine & tyrosine metabolism	1299	LC/MS Pos	1516	182.1	60-18-4;		C00082	HMDB00158
5-methylthioadenosine (MTA)	Amino acid	Polyamine metabolism	1419	LC/MS Pos	2427	298.1	2457-80-9;	439176	C00170	HMDB01173
spermidine	Amino acid	Polyamine metabolism	485	LC/MS Pos	533	146.2	124-20-9;	1102	C00315	HMDB01257
3-indoxyl sulfate	Amino acid	Tryptophan metabolism	27672	LC/MS Neg	2258	212	2642-37-7;	10258		HMDB00682
C-glycosyltryptophan	Amino acid	Tryptophan metabolism	32675	LC/MS Pos	1912	367.1
kynurenine	Amino acid	Tryptophan metabolism	15140	LC/MS Pos	1902	209.1	2922-83-0;		C00328	HMDB00684
N-acetyltryptophan	Amino acid	Tryptophan metabolism	33959	LC/MS Neg	2650	245.2	1218-34-4;	700653	C03137
serotonin (5HT)	Amino acid	Tryptophan metabolism	2342	LC/MS Pos	1660	177.1	153-98-0;	5202	C00780	HMDB00259
tryptophan	Amino acid	Tryptophan metabolism	54	LC/MS Pos	2445	205.1	73-22-3;		C00078	HMDB00929
arginine	Amino acid	Urea cycle; arginine-, proline-, metabolism	1638	GC/MS	1608.5	142	1119-34-2;		C00062	HMDB00517
citrulline	Amino acid	Urea cycle; arginine-, proline-, metabolism	2132	LC/MS Pos	715	176.1	372-75-8;	833	C00327	HMDB00904
homocitrulline	Amino acid	Urea cycle; arginine-, proline-, metabolism	22138	LC/MS Pos	832	190.1	1190-49-4;		C02427	HMDB00679
N-acetylornithine	Amino acid	Urea cycle; arginine-, proline-, metabolism	15630	LC/MS Pos	875	175.2	6205-08-9;		C00437	HMDB03357
ornithine	Amino acid	Urea cycle; arginine-, proline-, metabolism	1493	GC/MS	1763.8	141.9	3184-13-2;	6262	C00077	HMDB03374
proline	Amino acid	Urea cycle; arginine-, proline-, metabolism	1898	LC/MS Pos	796	116.1	147-85-3;		C00148	HMDB00162
trans-4-hydroxyproline	Amino acid	Urea cycle; arginine-, proline-, metabolism	1366	GC/MS	1537	140	51-35-4;		C01157	HMDB00725
urea	Amino acid	Urea cycle; arginine-, proline-, metabolism	1670	GC/MS	1223.9	171	57-13-6;		C00086	HMDB00294
2-methylbutyroylcarnitine	Amino acid	Valine, leucine and isoleucine metabolism	35431	LC/MS Pos	2439	246.1	31023-25-3;	6426901		HMDB00378
3-methyl-2-oxobutyrate	Amino acid	Valine, leucine and isoleucine metabolism	21047	LC/MS Neg	1489	115.1	3715-29-5;	49	C00141	HMDB00019
3-methyl-2-oxovalerate	Amino acid	Valine, leucine and isoleucine metabolism	15676	LC/MS Neg	2106	129.2	51829-07-3;	47	C00671	HMDB03736
4-methyl-2-oxopentanoate	Amino acid	Valine, leucine and isoleucine metabolism	22116	LC/MS Neg	2200	129.2	816-66-0;	70	C00233	HMDB00695
alpha-hydroxyisovalerate	Amino acid	Valine, leucine and isoleucine metabolism	33937	GC/MS	1208	145.1	600-37-3;	99823		HMDB00407
beta-hydroxyisovalerate	Amino acid	Valine, leucine and isoleucine metabolism	12129	LC/MS Neg	1043	117.1	625-08-1;	69362		HMDB00754
hydroxyisovaleroyl carnitine	Amino acid	Valine, leucine and isoleucine metabolism	35433	LC/MS Pos	1683	262.1	99159-87-2;
isobutyrylcarnitine	Amino acid	Valine, leucine and isoleucine metabolism	33441	LC/MS Pos	1941	232.2	25518-49-4;
isoleucine	Amino acid	Valine, leucine and isoleucine metabolism	1125	LC/MS Pos	1614	132.1	73-32-5;	791	C00407	HMDB00172
isovalerylcarnitine	Amino acid	Valine, leucine and isoleucine metabolism	34407	LC/MS Pos	2533	246.2		6426851		HMDB00688
isovalerylglycine	Amino acid	Valine, leucine and isoleucine metabolism	35107	LC/MS Pos	2665	160.1	16284-60-9;	546304		HMDB00678
leucine	Amino acid	Valine, leucine and isoleucine metabolism	60	LC/MS Pos	1674	132.2	61-90-5;		C00123	HMDB00687
N-acetylleucine	Amino acid	Valine, leucine and isoleucine metabolism	1587	LC/MS Pos	3444	174.1	1188-21-2;	70912	C02710	HMDB11756
valine	Amino acid	Valine, leucine and isoleucine metabolism	1649	LC/MS Pos	1040	118.1	72-18-4;		C00183	HMDB00883
erythronate	Carbohydrate	Aminosugars metabolism	33477	GC/MS	1546.9	292.1	13752-84-6;	2781043		HMDB00613
N-acetylneuraminate	Carbohydrate	Aminosugars metabolism	1592	GC/MS	2074.9	245	131-48-6;		C00270	HMDB00230
fructose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	577	GC/MS	1758	217	57-48-7;	5984	C00095	HMDB00660
mannose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	584	GC/MS	1753.5	203.9	3458-28-4;	161658	C00159	HMDB00169
1,5-anhydroglucitol (1,5-AG)	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	20675	GC/MS	1788.7	217	154-58-5;		C07326	HMDB02712
2,3-diphosphoglycerate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	15664	GC/MS	1970.7	387.2	102783-53-9;	186004	C01159	HMDB01294
3-phosphoglycerate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	1414	GC/MS	1756	299	80731-10-8;		C00597	HMDB00807
dihydroxyacetone phosphate (DHAP)	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	15522	GC/MS	1737	315.1	102783-56-2;	4643300	C00111	HMDB01473
glucose	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	20488	GC/MS	1866.8	217.1	50-99-7;	79025	C00293	HMDB00122
glycerate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	1572	GC/MS	1360.7	189	600-19-1;	752	C00258	HMDB00139
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	36984	LC/MS Neg	572	339
lactate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	527	GC/MS	1102.8	116.9	79-33-4;	612	C00186	HMDB00190
phosphoenolpyruvate (PEP)	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	597	GC/MS	1595.4	369	10526-80-4;	1005	C00074	HMDB00263
pyruvate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	599	GC/MS	1130.6	217	127-17-3;	107735	C00022	HMDB00243
threonate	Cofactors and vitamins	Ascorbate and aldarate metabolism	27738	GC/MS	1560.7	292.1	70753-61-6;	151152	C01620	HMDB00943
heme	Cofactors and vitamins	Hemoglobin and porphyrin	32593	LC/MS Pos	4985	616.2	14875-96-8;
adenosine 5'diphosphoribose	Cofactors and vitamins	Nicotinate and nicotinamide metabolism	558	LC/MS Neg	964	558.1	68414-18-6;	4475880	C00301	HMDB01178
nicotinamide	Cofactors and vitamins	Nicotinate and nicotinamide metabolism	594	LC/MS Pos	1267	123.1	98-92-0;	936	C00153	HMDB01406
trigonelline (N'-methylnicotinate)	Cofactors and vitamins	Nicotinate and nicotinamide metabolism	32401	LC/MS Pos	757	138.1	6138-41-6 ;	5570		HMDB00875
pantothenate	Cofactors and vitamins	Pantothenate and CoA metabolism	1508	LC/MS Pos	2218	220.1	137-08-6;	6613	C00864	HMDB00210
alpha-tocopherol	Cofactors and vitamins	Tocopherol metabolism	1561	GC/MS	2305.4	502.5	59-02-9;10191-41-0;	14985	C02477	HMDB01893
cis-aconitate	Energy	Krebs cycle	12025	LC/MS Neg	603	173.1	585-84-2;	643757	C00417	HMDB00072
citrate	Energy	Krebs cycle	1564	GC/MS	1763.4	273.1	77-92-9;	311	C00158	HMDB00094
fumarate	Energy	Krebs cycle	1643	GC/MS	1382.1	245	100-17-8;		C00122	HMDB00134
malate	Energy	Krebs cycle	1303	GC/MS	1502	233	6915-15-7;	525	C00149	HMDB00156
succinate	Energy	Krebs cycle	1437	LC/MS Neg	618	117.1	110-15-6;	1110	C00042	HMDB00254
succinylcarnitine	Energy	Krebs cycle	37058	LC/MS Pos	1401	262.1
acetylphosphate	Energy	Oxidative phosphorylation	15488	GC/MS	1263	211	94249-01-1;	186	C00227	HMDB01494
phosphate	Energy	Oxidative phosphorylation	11438	GC/MS	1307.7	298.9	7664-38-2 ;	1061	C00009	HMDB01429
pyrophosphate (PPi)	Energy	Oxidative phosphorylation	2078	GC/MS	1642.3	451	1466-09-3;	644102	C00013	HMDB00250
alpha-muricholate	Lipid	Bile acid metabolism	34092	LC/MS Neg	4763	407.4	2393-58-0;	3083761	C17647	HMDB00506
cholate	Lipid	Bile acid metabolism	22842	LC/MS Neg	5148	407.4	81-25-4;		C00695	HMDB00619
tauro-beta-muricholate	Lipid	Bile acid metabolism	33983	LC/MS Neg	4763	514.4		168408		HMDB00932
taurocholate	Lipid	Bile acid metabolism	18497	LC/MS Neg	5122	514.3	145-42-6;		C05122	HMDB00036
taurodeoxycholate	Lipid	Bile acid metabolism	12261	LC/MS Neg	5243	498.3	207737-97-1;	2733768	C05463	HMDB00896
tauroursodeoxycholate	Lipid	Bile acid metabolism	39378	LC/MS Neg	5002.6	498.4	14605-22-2;			HMDB00874
3-dehydrocarnitine*	Lipid	Carnitine metabolism	32654	LC/MS Pos	1020	160.2	10457-99-5;	6991982	C02636	HMDB12154
acetylcarnitine	Lipid	Carnitine metabolism	32198	LC/MS Pos	1203	204.2	5080-50-2;	7045767	C02571	HMDB00201
carnitine	Lipid	Carnitine metabolism	15500	LC/MS Pos	702	162.2	461-05-2;	10917
deoxycarnitine	Lipid	Carnitine metabolism	36747	LC/MS Pos	759	146.1	6249-56-5;	725	C01181	HMDB01161
hexanoylcarnitine	Lipid	Carnitine metabolism	32328	LC/MS Pos	3174	260.2	6920-35-0;	6426853	C01585	HMDB00705
octanoylcarnitine	Lipid	Carnitine metabolism	33936	LC/MS Pos	4100	288.3	3671-77-0;	123701
oleoylcarnitine	Lipid	Carnitine metabolism	35160	LC/MS Pos	5202	426.4				HMDB05065
12-HEPE	Lipid	Eicosanoid	37534	LC/MS Neg	5236	317.3	81187-21-5;	10041593		HMDB10202
12-HETE	Lipid	Eicosanoid	37536	LC/MS Neg	5295	319.3	73837-14-6;			HMDB06111
dihomo-linolenate (20:3n3 or n6)	Lipid	Essential fatty acid	35718	LC/MS Neg	5600	305.4		5312529	C03242	HMDB02925
docosahexaenoate (DHA; 22:6n3)	Lipid	Essential fatty acid	19323	LC/MS Neg	5518	327.3	6217-54-5;	445580	C06429	HMDB02183
docosapentaenoate (n3 DPA; 22:5n3)	Lipid	Essential fatty acid	32504	LC/MS Neg	5574	329.4	2234-74-4 ;		C16513	HMDB01976
eicosapentaenoate (EPA; 20:5n3)	Lipid	Essential fatty acid	18467	LC/MS Neg	5442	301.3	10-2005-9;10417-94-4;	446284	C06428	HMDB01999
linoleate (18:2n6)	Lipid	Essential fatty acid	1105	LC/MS Neg	5533	279.3	60-33-3;	5280450	C01595	HMDB00673
linolenate [alpha or gamma; (18:3n3 or 6)]	Lipid	Essential fatty acid	34035	LC/MS Neg	5450	277.3			C06427	HMDB01388
hexanoylglycine	Lipid	Fatty acid metabolism	35436	LC/MS Pos	3614	174.1	24003-67-6;	99463		HMDB00701
butyrylcarnitine	Lipid	Fatty acid metabolism (also BCAA metabolism)	32412	LC/MS Pos	2007	232.2	25576-40-3;	213144
butyrylglycine	Lipid	Fatty acid metabolism (also BCAA metabolism)	31850	LC/MS Pos	2077	146.1	20208-73-5 ;	88412		HMDB00808
propionylcarnitine	Lipid	Fatty acid metabolism (also BCAA metabolism)	32452	LC/MS Pos	1589	218.2	17298-37-2 ;	107738	C03017	HMDB00824
malonylcarnitine	Lipid	Fatty acid synthesis	37059	LC/MS Pos	980	248.1				HMDB02095
17-methylstearate	Lipid	Fatty acid, branched	38296	LC/MS Neg	5987	297.4	2724-59-6;	3083779
methyl palmitate (15 or 2)	Lipid	Fatty acid, branched	38768	LC/MS Neg	5698	269.4
azelate (nonanedioate)	Lipid	Fatty acid, dicarboxylate	18362	LC/MS Neg	1322	187.2	123-99-9;	2266	C08261	HMDB00784
13-HODE + 9-HODE	Lipid	Fatty acid, monohydroxy	37752	LC/MS Neg	5247	295.2
2-hydroxystearate	Lipid	Fatty acid, monohydroxy	17945	LC/MS Neg	5705	299.4	629-22-1;	69417	C03045
choline	Lipid	Glycerolipid metabolism	15506	LC/MS Pos	674	104.2	67-48-1;	170746
ethanolamine	Lipid	Glycerolipid metabolism	1497	GC/MS	1304	174.1	141-43-5;		C00189	HMDB00149
glycerol 3-phosphate (G3P)	Lipid	Glycerolipid metabolism	15365	GC/MS	1719.7	357.1	29849-82-9;	754	C00093	HMDB00126
glycerophosphorylcholine (GPC)	Lipid	Glycerolipid metabolism	15990	LC/MS Pos	694	258.1	28319-77-9;	657272	C00670	HMDB00086
phosphoethanolamine	Lipid	Glycerolipid metabolism	12102	GC/MS	1577.3	299.1	1071-23-4;		C00346	HMDB00224
chiro-inositol	Lipid	Inositol metabolism	37112	GC/MS	1857	318.1	643-12-9;
myo-inositol	Lipid	Inositol metabolism	19934	GC/MS	1924.9	217	87-89-8;		C00137	HMDB00211
pinitol	Lipid	Inositol metabolism	37086	GC/MS	1773	318.1	10284-63-6;		C03844
1,2-propanediol	Lipid	Ketone bodies	38002	GC/MS	1041	117	57-55-6;		C00717,C02912,C00583,C01506,C02917	HMDB01881
3-hydroxybutyrate (BHBA)	Lipid	Ketone bodies	542	GC/MS	1203.5	116.9	625-72-9;	441	C01089	HMDB00357
10-heptadecenoate (17:1n7)	Lipid	Long chain fatty acid	33971	LC/MS Neg	5558	267.3	29743-97-3;	5312435
10-nonadecenoate (19:1n9)	Lipid	Long chain fatty acid	33972	LC/MS Neg	5775	295.4	73033-09-7;	5312513
adrenate (22:4n6)	Lipid	Long chain fatty acid	32980	LC/MS Neg	5684	331.3	2091-25-0;	5282844	C16527	HMDB02226
arachidonate (20:4n6)	Lipid	Long chain fatty acid	1110	LC/MS Neg	5525	303.4	506-32-1;	444899	C00219	HMDB01043
dihomo-linoleate (20:2n6)	Lipid	Long chain fatty acid	17805	LC/MS Neg	5722	307.3	2091-39-6;	6439848	C16525
eicosenoate (20:1n9 or 11)	Lipid	Long chain fatty acid	33587	LC/MS Neg	5955	309.4				HMDB02231
margarate (17:0)	Lipid	Long chain fatty acid	1121	LC/MS Neg	5733	269.3	506-12-7;	10465		HMDB02259
myristate (14:0)	Lipid	Long chain fatty acid	1365	LC/MS Neg	5439	227.3	544-63-8;	11005	C06424	HMDB00806
myristoleate (14:1n5)	Lipid	Long chain fatty acid	32418	LC/MS Neg	5338	225.3	544-64-9 ;	5281119	C08322	HMDB02000
nonadecanoate (19:0)	Lipid	Long chain fatty acid	1356	LC/MS Neg	6073	297.3	646-30-0;	12591	C16535	HMDB00772
oleate (18:1n9)	Lipid	Long chain fatty acid	1359	LC/MS Neg	5660	281.3	112-80-1;	445639	C00712	HMDB00207
palmitate (16:0)	Lipid	Long chain fatty acid	1336	LC/MS Neg	5619	255.3	57-10-3;	985	C00249	HMDB00220
palmitoleate (16:1n7)	Lipid	Long chain fatty acid	33447	LC/MS Neg	5477	253.3	373-49-9;	445638	C08362	HMDB03229
stearate (18:0)	Lipid	Long chain fatty acid	1358	LC/MS Neg	5886	283.4	57-11-4;	5281	C01530	HMDB00827
stearidonate (18:4n3)	Lipid	Long chain fatty acid	33969	LC/MS Neg	5381	275.3	111174-40-4 ;	5312508	C16300	HMDB06547
1-arachidonoylglycerophosphocholine	Lipid	Lysolipid	33228	LC/MS Pos	5554	544.3			C05208
1-arachidonoylglycerophosphoethanolamine	Lipid	Lysolipid	35186	LC/MS Neg	5731	500.3				HMDB11517
1-arachidonoylglycerophosphoinositol	Lipid	Lysolipid	34214	LC/MS Neg	5479	619.4
1-docosahexaenoylglycerophosphocholine	Lipid	Lysolipid	33822	LC/MS Pos	5518	568.4
1-linoleoylglycerophosphocholine	Lipid	Lysolipid	34419	LC/MS Pos	5574	520.4		11988421	C04100
1-linoleoylglycerophosphoethanolamine	Lipid	Lysolipid	32635	LC/MS Neg	5725	476.3				HMDB11507
1-oleoylglycerophosphocholine	Lipid	Lysolipid	33960	LC/MS Pos	5700	522.4	19420-56-5;	16081932
1-oleoylglycerophosphoethanolamine	Lipid	Lysolipid	35628	LC/MS Neg	5928	478.3		9547071		HMDB11506
1-oleoylglycerophosphoserine	Lipid	Lysolipid	19260	LC/MS Neg	5690	522.3		9547099
1-palmitoleoylglycerophosphocholine	Lipid	Lysolipid	33230	LC/MS Pos	5524	494.3
1-palmitoylglycerophosphocholine	Lipid	Lysolipid	33955	LC/MS Pos	5671	496.4	17364-16-8;	86554
1-palmitoylglycerophosphoethanolamine	Lipid	Lysolipid	35631	LC/MS Neg	5940	452.3		9547069		HMDB11503
1-palmitoylglycerophosphoinositol	Lipid	Lysolipid	35305	LC/MS Neg	5573	571.3
1-palmitoylplasmenylethanolamine	Lipid	Lysolipid	39270	LC/MS Neg	6153	436.4
1-stearoylglycerophosphocholine	Lipid	Lysolipid	33961	LC/MS Pos	5844	524.4	19420-57-6;	497299
1-stearoylglycerophosphoethanolamine	Lipid	Lysolipid	34416	LC/MS Neg	6200	480.4	69747-55-3;	9547068		HMDB11130
1-stearoylglycerophosphoinositol	Lipid	Lysolipid	19324	LC/MS Neg	5800	599.4
2-arachidonoylglycerophosphoethanolamine	Lipid	Lysolipid	34656	LC/MS Pos	5525	502.3
2-docosahexaenoylglycerophosphoethanolamine	Lipid	Lysolipid	34258	LC/MS Pos	5512	526.2
2-linoleoylglycerophosphocholine	Lipid	Lysolipid	35257	LC/MS Pos	5544	520.4
2-oleoylglycerophosphoethanolamine	Lipid	Lysolipid	35687	LC/MS Neg	5848	478.3
2-palmitoylglycerophosphocholine	Lipid	Lysolipid	35253	LC/MS Pos	5604	496.3
2-palmitoylglycerophosphoethanolamine	Lipid	Lysolipid	35688	LC/MS Neg	5790	452.3
caprate (10:0)	Lipid	Medium chain fatty acid	1642	LC/MS Neg	5092	171.2	112-37-8;	2969	C01571	HMDB00511
caproate (6:0)	Lipid	Medium chain fatty acid	32489	LC/MS Neg	2766	115.2	142-62-1;	8892	C01585	HMDB00535
caprylate (8:0)	Lipid	Medium chain fatty acid	32492	LC/MS Neg	4367	143.2	124-07-2;	379	C06423	HMDB00482
heptanoate (7:0)	Lipid	Medium chain fatty acid	1644	LC/MS Neg	3695	129.2	111-14-8;	8094	C17714	HMDB00666
laurate (12:0)	Lipid	Medium chain fatty acid	1645	LC/MS Neg	5288	199.3	143-07-7;	3893	C02679	HMDB00638
pelargonate (9:0)	Lipid	Medium chain fatty acid	12035	LC/MS Neg	4847	157.2	112-05-0;	5461016	C01601	HMDB00847
1-stearoylglycerol (1-monostearin)	Lipid	Monoacylglycerol	21188	GC/MS	2186.6	399.4	123-94-4;	24699	D01947
palmitoyl sphingomyelin	Lipid	Sphingolipid	37506	GC/MS	2524	311.3		9939941
campesterol	Lipid	Sterol/Steroid	33997	GC/MS	2353	129	474-62-4;	173183	C01789	HMDB02869
cholesterol	Lipid	Sterol/Steroid	63	GC/MS	2316.9	329.3	57-88-5;	6432564	C00187	HMDB00067
methylphosphate	Nucleotide	Purine and pyrimidine metabolism	37070	GC/MS	1221	240.9	7023-27-0;	13130
inosine 5'-monophosphate (IMP)	Nucleotide	Purine metabolism, (hypo)xanthine/inosine containing	2133	LC/MS Pos	1310	349	4691-65-0;	7140378	C00130	HMDB00175
adenosine 5'-diphosphate (ADP)	Nucleotide	Purine metabolism, adenine containing	3108	LC/MS Neg	800	426.1	20398-34-9;	6022	C00008	HMDB01341
adenosine 5'-monophosphate (AMP)	Nucleotide	Purine metabolism, adenine containing	32342	LC/MS Pos	1210	348.1	149022-20-8;	15938965	C00020	HMDB00045
guanosine 5'- monophosphate (5'-GMP)	Nucleotide	Purine metabolism, guanine containing	2849	LC/MS Pos	1300	364	5550-12-9;	761
allantoin	Nucleotide	Purine metabolism, urate metabolism	1107	LC/MS Pos	740	159.1	97-59-6;	204	C02350	HMDB00462
urate	Nucleotide	Purine metabolism, urate metabolism	1604	GC/MS	1928	441.2	69-93-2;120K5305;		C00366	HMDB00289
orotate	Nucleotide	Pyrimidine metabolism, orotate containing	1505	GC/MS	1709.6	254.1	50887-69-9;	967	C00295	HMDB00226
pseudouridine	Nucleotide	Pyrimidine metabolism, uracil containing	33442	LC/MS Neg	1104	243.1	1445-07-4;		C02067	HMDB00767
uracil	Nucleotide	Pyrimidine metabolism, uracil containing	605	GC/MS	1370.4	241	66-22-8;	1174	C00106	HMDB00300
uridine	Nucleotide	Pyrimidine metabolism, uracil containing	606	LC/MS Neg	1467	243.1	58-96-8;	6029	C00299	HMDB00296
alanylalanine	Peptide	Dipeptide	15129	GC/MS	1379.5	271.1	1948-31-8;		C00993	HMDB03459
gamma-glutamylisoleucine	Peptide	gamma-glutamyl	34456	LC/MS Pos	2644	261.2				HMDB11170
gamma-glutamylleucine	Peptide	gamma-glutamyl	18369	LC/MS Pos	2744	261.2	2566-39-4;	151023		HMDB11171
gamma-glutamylphenylalanine	Peptide	gamma-glutamyl	33422	LC/MS Pos	2846	295.1	7432-24-8;	111299		HMDB00594
gamma-glutamylthreonine	Peptide	gamma-glutamyl	33364	LC/MS Pos	977	249.1	5652-48-2;
gamma-glutamyltyrosine	Peptide	gamma-glutamyl	2734	LC/MS Pos	2073	311.2	7432-23-7;	94340
gamma-glutamylvaline	Peptide	gamma-glutamyl	32393	LC/MS Pos	2040	247.2	2746-34-1;			HMDB11172
benzoate	Xenobiotics	Benzoate metabolism	15778	GC/MS	1291.5	179	65-85-0;	243	C00180	HMDB01870
hippurate	Xenobiotics	Benzoate metabolism	15753	LC/MS Neg	2136	178.1	495-69-2;	464	C01586	HMDB00714
glycerol 2-phosphate	Xenobiotics	Chemical	27728	GC/MS	1691.8	243	819-83-0;	2526	C02979,D01488	HMDB02520
glycolate (hydroxyacetate)	Xenobiotics	Chemical	15737	GC/MS	1119	177	79-14-1;		C00160	HMDB00115
iminodiacetate (IDA)	Xenobiotics	Chemical	21025	GC/MS	1538.8	232	142-73-4;	8897		HMDB11753
Isobar: 2-propylpentanoic acid, 2-ethylhexanoic acid	Xenobiotics	Chemical	35490	LC/MS Neg	3909	143.1
EDTA	Xenobiotics	EDTA	32511	LC/MS Neg	611	291.1	60-00-4;		C00284
cinnamoylglycine	Xenobiotics	Food component/Plant	38637	LC/MS Neg	3139	204.1		709625
ergothioneine	Xenobiotics	Food component/Plant	37459	LC/MS Pos	847	230.2	58511-63-0;	3032311	C05570	HMDB03045
homostachydrine	Xenobiotics	Food component/Plant	33009	LC/MS Pos	1199	158.2	1195-94-4;	441447	C08283	HMDB04827
stachydrine	Xenobiotics	Food component/Plant	34384	LC/MS Pos	860	144.1	4136-37-2;	115244	C10172	HMDB04827
erythritol	Xenobiotics	Sugar, sugar substitute, starch	20699	GC/MS	1517.5	217	149-32-6;		C00503	HMDB02994
METABOLITES_END
#END