#METABOLOMICS WORKBENCH escoville_20170829_063021 DATATRACK_ID:1228 STUDY_ID:ST000899 ANALYSIS_ID:AN001465 PROJECT_ID:PR000625
VERSION             	1
CREATED_ON             	November 14, 2017, 11:11 am
#PROJECT
PR:PROJECT_TITLE                 	Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn
PR:PROJECT_TITLE                 	Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic
PR:PROJECT_TITLE                 	Profiling
PR:PROJECT_SUMMARY               	Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help
PR:PROJECT_SUMMARY               	define disease activity and identify underlying pathogenic mechanisms. We
PR:PROJECT_SUMMARY               	hypothesized that serum metabolomics, which produces unique metabolite profiles,
PR:PROJECT_SUMMARY               	can aid in this search. The aim of this study was to characterize serum
PR:PROJECT_SUMMARY               	metabolomic profiles in patients with IBD, and to assess for differences between
PR:PROJECT_SUMMARY               	patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects.
PR:PROJECT_SUMMARY               	Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained
PR:PROJECT_SUMMARY               	along with patient characteristics, including medication use and clinical
PR:PROJECT_SUMMARY               	disease activity. Non-targeted metabolomic profiling was performed using
PR:PROJECT_SUMMARY               	ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS)
PR:PROJECT_SUMMARY               	optimized for basic or acidic species and hydrophilic interaction liquid
PR:PROJECT_SUMMARY               	chromatography (HILIC/UPLC-MS/MS).
PR:INSTITUTE                     	Vanderbilt University Medical Center
PR:LAST_NAME                     	Scoville
PR:FIRST_NAME                    	Elizabeth
PR:ADDRESS                       	1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA
PR:EMAIL                         	elizabeth.a.scoville@vanderbilt.edu
PR:PHONE                         	615-322-5200
#STUDY
ST:STUDY_TITLE                   	Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn
ST:STUDY_TITLE                   	Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic
ST:STUDY_TITLE                   	Profiling
ST:STUDY_SUMMARY                 	Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help
ST:STUDY_SUMMARY                 	define disease activity and identify underlying pathogenic mechanisms. We
ST:STUDY_SUMMARY                 	hypothesized that serum metabolomics, which produces unique metabolite profiles,
ST:STUDY_SUMMARY                 	can aid in this search. The aim of this study was to characterize serum
ST:STUDY_SUMMARY                 	metabolomic profiles in patients with IBD, and to assess for differences between
ST:STUDY_SUMMARY                 	patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects.
ST:STUDY_SUMMARY                 	Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained
ST:STUDY_SUMMARY                 	along with patient characteristics, including medication use and clinical
ST:STUDY_SUMMARY                 	disease activity. Non-targeted metabolomic profiling was performed using
ST:STUDY_SUMMARY                 	ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS)
ST:STUDY_SUMMARY                 	optimized for basic or acidic species and hydrophilic interaction liquid
ST:STUDY_SUMMARY                 	chromatography (HILIC/UPLC-MS/MS).
ST:INSTITUTE                     	Vanderbilt University Medical Center
ST:LAST_NAME                     	Elizabeth
ST:FIRST_NAME                    	Scoville
ST:ADDRESS                       	1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA
ST:EMAIL                         	elizabeth.a.scoville@vanderbilt.edu
ST:PHONE                         	615-322-5200
#SUBJECT
SU:SUBJECT_TYPE                  	Human serum
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	4	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	22	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	25	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	27	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	43	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	49	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	50	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	51	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	52	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	54	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	59	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	67	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	69	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	73	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	75	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	76	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	79	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	86	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	121	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	144	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	12	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	18	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	35	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	48	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	56	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	63	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	68	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	71	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	77	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	80	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	88	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	90	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	91	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	125	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	130	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	143	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	157	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	168	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	194	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	197	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	303	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	304	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	305	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	306	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	309	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	310	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	313	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	318	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	321	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	324	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	327	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	329	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	330	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	333	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	335	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	337	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	341	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	342	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	345	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	347	Type:Crohn disease	
#COLLECTION
CO:COLLECTION_SUMMARY            	Patients with confirmed UC (n = 20) were recruited from either the outpatient
CO:COLLECTION_SUMMARY            	endoscopy unit or IBD clinic at Vanderbilt University Medical Center. Patients
CO:COLLECTION_SUMMARY            	with confirmed CD (n = 20) were recruited from the IBD clinic at Vanderbilt
CO:COLLECTION_SUMMARY            	University Medical Center. IBD diagnosis was determined by accepted clinical and
CO:COLLECTION_SUMMARY            	histologic criteria by an IBD specialist. Non-IBD control subjects (n = 20) were
CO:COLLECTION_SUMMARY            	recruited from patients undergoing colonoscopy for colorectal cancer screening
CO:COLLECTION_SUMMARY            	or other non-IBD related indications. Individuals who were pregnant, had known
CO:COLLECTION_SUMMARY            	coagulopathy or bleeding disorders, known renal or hepatic impairment, prior
CO:COLLECTION_SUMMARY            	organ transplant, or were unable to give informed consent were excluded. Blood
CO:COLLECTION_SUMMARY            	was collected in a vacutainer without additives and allowed to clot. The sample
CO:COLLECTION_SUMMARY            	was centrifuged within an hour of collection and serum was aliquoted. Serum
CO:COLLECTION_SUMMARY            	samples were snap frozen with dry ice and then stored at –80°C.
#TREATMENT
TR:TREATMENT_SUMMARY             	Individuals were categorized as either having Crohn disease, Ulcerative colitis,
TR:TREATMENT_SUMMARY             	or as non-IBD controls by accepted clinical and histologic criteria by an IBD
TR:TREATMENT_SUMMARY             	specialist.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	: All samples were maintained at -80oC until processed. Samples were prepared
SP:SAMPLEPREP_SUMMARY            	using the automated MicroLab STAR® system from Hamilton Company. Several
SP:SAMPLEPREP_SUMMARY            	recovery standards were added prior to the first step in the extraction process
SP:SAMPLEPREP_SUMMARY            	for QC purposes. To remove protein, dissociate small molecules bound to protein
SP:SAMPLEPREP_SUMMARY            	or trapped in the precipitated protein matrix, and to recover chemically diverse
SP:SAMPLEPREP_SUMMARY            	metabolites, proteins were precipitated with methanol under vigorous shaking for
SP:SAMPLEPREP_SUMMARY            	2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting
SP:SAMPLEPREP_SUMMARY            	extract was divided into five fractions: two for analysis by two separate
SP:SAMPLEPREP_SUMMARY            	reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray
SP:SAMPLEPREP_SUMMARY            	ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI,
SP:SAMPLEPREP_SUMMARY            	one for analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample
SP:SAMPLEPREP_SUMMARY            	was reserved for backup. Samples were placed briefly on a TurboVap® (Zymark) to
SP:SAMPLEPREP_SUMMARY            	remove the organic solvent. The sample extracts were stored overnight under
SP:SAMPLEPREP_SUMMARY            	nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SupplementalMaterial1.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The 4th aliquot was analyzed via negative ionization following elution from a
CH:CHROMATOGRAPHY_SUMMARY        	HILIC column (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient
CH:CHROMATOGRAPHY_SUMMARY        	consisting of water and acetonitrile with 10mM ammonium formate, pH 10.8.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
#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                   	Waters ACQUITY ultra-performance liquid chromatography (UPLC) Thermo Scientific
MS:MS_COMMENTS                   	Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated
MS:MS_COMMENTS                   	electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at
MS:MS_COMMENTS                   	35,000 mass resolution
MS:RESOLUTION_SETTING            	35,000
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	raw area counts
MS_METABOLITE_DATA_START
Samples	4	22	25	27	43	49	50	51	52	54	59	67	69	73	75	76	79	86	121	144	12	18	35	48	56	63	68	71	77	80	88	90	91	125	130	143	157	168	194	197	303	304	305	306	309	310	313	318	321	324	327	329	330	333	335	337	341	342	345	347
Factors	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease
1-arachidonoyl-GPA (20:4)	121424.00	531935.00	540621.00	1862824.00	592694.00	895619.00	1162775.00	250103.00	334601.00	878863.00	926589.00	1884892.00	794521.00	772851.00	808058.00	1138699.00	456237.00	204637.00	664100.00	662506.00	1230506.00		218584.00	213499.00	660693.00	374559.00	5289593.00	298937.00	624904.00	270910.00	207499.00	224244.00	929760.00	468284.00	195737.00	670656.00	373301.00	675063.00	172893.00	243990.00	327764.00	1563526.00	1243239.00	754058.00	248286.00	84449.00	545131.00		143061.00	708320.00	912528.00	468375.00	391640.00	961429.00	414363.00	538919.00	2886573.00	258269.00	164117.00	1801914.00
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)	1023620.00	2677126.00	1454886.00	1349251.00	740391.00	908145.00	1337980.00	1199981.00	2439704.00	1342390.00	1178159.00	664937.00	1552315.00	1062921.00	968296.00	1642452.00	1631016.00	1031494.00	821760.00	2585564.00	1124666.00	865747.00	1085656.00	1269767.00	721581.00	972977.00	1141002.00	1650583.00	2051480.00	688047.00	1726816.00	752426.00	1028427.00	749969.00	779050.00	3272695.00	1215502.00	1462383.00	1149709.00	675442.00	2206454.00	1114764.00	664697.00	2651912.00	1400373.00	1459035.00	1873865.00	1893283.00	2175448.00	688656.00	825623.00	1091649.00	2330210.00	2013580.00	920785.00	1740582.00	690773.00	603048.00	611549.00	1131962.00
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	1390138.00	2400588.00	1778513.00	1827643.00	959679.00	1617699.00	1920896.00	1832300.00	3337594.00	1285865.00	1782934.00	342941.00	1609320.00	1988060.00	2480931.00	1710721.00	1409864.00	1301083.00	1177850.00	1952973.00	1655061.00	1256800.00	958642.00	1813467.00	1056901.00	1509904.00	1862792.00	1682709.00	1819345.00	646996.00	1273109.00	924677.00	1394032.00	1083062.00	1345562.00	2491326.00	2367911.00	1795393.00	1656200.00	1062841.00	3022537.00	2644607.00	1345248.00	2761790.00	1329467.00	1319728.00	2336862.00	3204487.00	1992998.00	953438.00	1081332.00	1313073.00	2030291.00	2575383.00	1443739.00	2362725.00	929430.00	924704.00	1018756.00	1612952.00
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*	751774.00	950550.00	1117290.00	1728336.00	770011.00	1493990.00	1537822.00	1200373.00	1422247.00	640047.00	797374.00		1037552.00	2039916.00	2156275.00	924173.00	921684.00	831886.00	735657.00	1205053.00	1148303.00	734043.00	400584.00	1609794.00	673511.00	821793.00	803999.00	1055802.00	1201839.00	478649.00	1307508.00	605558.00	881555.00	572530.00	870976.00	1164343.00	1378620.00	2304211.00	983443.00	570474.00	2092075.00	1526420.00	1183219.00	2178415.00	1272855.00	1219433.00	1208767.00	1970363.00	2447751.00	758304.00	931235.00	1503479.00	2654549.00	2000842.00	983837.00	1928054.00	714476.00	671016.00	588089.00	1327532.00
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)	17343188.00	15904833.00	14453735.00	10177898.00	9830472.00	9668110.00	14449009.00	13130940.00	15015443.00	9778941.00	12752732.00	13602757.00	11646574.00	16388441.00	7148781.00	18091872.00	18363106.00	9324920.00	8922443.00	18682432.00	10012877.00	12734469.00	8820050.00	8976582.00	7159937.00	9877559.00	7723365.00	12782275.00	13411976.00	8052264.00	16904114.00	7610380.00	8860567.00	8021870.00	10034630.00	10513040.00	10052596.00	11295905.00	9980690.00	14246624.00	12416649.00	8210583.00	5935319.00	11505951.00	11053646.00	9050939.00	10385153.00	11185547.00	18583036.00	7448029.00	5993882.00	5914092.00	15507385.00	9150355.00	8861822.00	10381148.00	6335305.00	4404620.00	9475884.00	8674461.00
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)	4091485.00	3771407.00	4288121.00	4004376.00	3128399.00	4331331.00	4671726.00	5203245.00	6106014.00	2591341.00	5319784.00	1481293.00	2631488.00	7285335.00	5844282.00	4523189.00	3629241.00	2799582.00	2287029.00	5106103.00	3764042.00	4593665.00	2036333.00	4084314.00	2823970.00	3826785.00	3316666.00	3282403.00	2834118.00	1694633.00	2907432.00	2516200.00	4537124.00	2494330.00	3729595.00	3417033.00	5347127.00	4555523.00	3800363.00	4666094.00	5112465.00	5787564.00	3517755.00	4847303.00	3136859.00	3685520.00	4676394.00	6438135.00	4594195.00	2110712.00	2192707.00	2538856.00	4007519.00	4200970.00	4222021.00	4445511.00	2813974.00	2655520.00	2838830.00	3281153.00
2,3-dihydroxyisovalerate			228420.00	4325459.00	1508643.00		185427.00	646866.00	233480.00			347381.00	114850.00			159859.00		208327.00	288296.00	356124.00			178785.00		395367.00	209378.00	490959.00	267530.00	254574.00	122882.00	19817952.00		205983.00	109112.00			282136.00	719874.00	293853.00	853003.00	1113603.00	588894.00	1600507.00	17026348.00	293870.00	784033.00	1131402.00	792927.00	371453.00	1086507.00	1006612.00	5516106.00	356387.00	241806.00	237722.00	123822.00	769325.00	3463076.00	701655.00	377381.00
2-hydroxybutyrate/2-hydroxyisobutyrate	271780896.00	123497144.00	289820544.00	145923440.00	215307872.00	77722552.00	259414160.00	400050560.00	239616640.00	91735720.00	474610144.00	326494816.00	163454368.00	278595040.00	127285240.00	218558912.00	447477696.00	131207232.00	200089616.00	100564576.00	247797152.00	382015616.00	165357280.00	92691408.00	98663424.00	253885232.00	258349104.00	248966112.00	181843328.00	133860592.00	202711232.00	158003248.00	103363296.00	53206576.00	311194720.00	50923164.00	141597952.00	141311312.00	88430320.00	143223232.00	179420480.00	84240472.00	140818384.00	48559096.00	140329696.00	44607532.00	75557680.00	29238488.00	170702448.00	29609594.00	44064784.00	25595350.00	108525672.00	35500448.00	80903808.00	134509184.00	150562960.00	120126352.00	90710048.00	85289408.00
2-hydroxyglutarate	54867888.00	41355944.00	55957232.00	45827880.00	41865896.00	36132268.00	59608104.00	82920904.00	88070208.00	36891900.00	68558248.00	33886000.00	40943724.00	51025724.00	87764936.00	40983884.00	35978620.00	29811244.00	68088472.00	47483648.00	36543720.00	33117032.00	57305296.00	45666136.00	29315696.00	63549432.00	65052692.00	93649640.00	30165748.00	30341120.00	143454496.00	28049784.00	27629614.00	22648700.00	41961596.00	23700320.00	40236116.00	30249298.00	22165228.00	51477840.00	58343056.00	53399448.00	66017784.00	61045552.00	29412688.00	24061852.00	95797496.00	33728484.00	44972140.00	20465096.00	19973196.00	23145966.00	53773908.00	34197376.00	27160490.00	25263132.00	31428920.00	22394882.00	39998928.00	48681684.00
2-isopropylmalate	3602146.00	987898.00	2466402.00		963092.00		2243630.00	2055925.00	3606979.00	1352170.00	3462379.00	933681.00	2198857.00		1999311.00	833056.00	2075606.00	811384.00	1848191.00		1077607.00	92761.00	3545005.00		1088577.00	1944465.00	3622562.00	3298926.00	1217531.00	754065.00	2827448.00	1046391.00	664188.00	540377.00	1550856.00		1824429.00	1327410.00	713540.00	1724641.00	1462529.00	1981810.00	1748127.00	1276006.00	1689980.00	833984.00	4598583.00	1177281.00	823051.00		412357.00	564846.00	1189931.00	670722.00	789600.00	824213.00	892593.00	312790.00	1190857.00	458366.00
3-hydroxy-2-ethylpropionate	4390881.00	3678665.00	4824193.00	6038260.00	6053483.00	5172829.00	5914558.00	10306903.00	5048985.00	3256253.00	8316786.00	5291540.00	5418643.00	4219359.00	4833492.00	4732236.00	5058655.00	4267346.00	5176894.00	3543676.00	4383439.00	8849057.00	6247912.00	3440974.00	6133823.00	8272363.00	4006414.00	4826048.00	3657902.00	4997100.00	4911730.00	3908607.00	3705796.00	3062390.00	6217960.00	2582708.00	3256972.00	3672754.00	4438687.00	2668169.00	5989414.00	3389510.00	2065067.00	6914382.00	3821808.00	1840268.00	2988489.00	2303061.00	6150677.00	1275861.00	3558450.00	1577182.00	3828580.00	1432438.00	2256524.00	2972614.00	3750911.00	4877130.00	4651931.00	3651150.00
3-hydroxy-3-methylglutarate	8482827.00	13546928.00	11743026.00	11097101.00	13655706.00	12250101.00	13121430.00	24296260.00	9541321.00	7227590.00	11178954.00	9826285.00	9589270.00	15145852.00	6977613.00	8128678.00	8964413.00	12419035.00	15778725.00	11472785.00	12726626.00	13240464.00	11049767.00	8233466.00	8007705.00	15116987.00	11069663.00	14535242.00	8231089.00	6747461.00	13036632.00	5649979.00	8320309.00	6127753.00	7428412.00	8089439.00	7877970.00	8766387.00	5948514.00	9370783.00	5597921.00	5738844.00	8466929.00	13595223.00	5174934.00	6064319.00	20682650.00	8953602.00	4857820.00	5426047.00	7648026.00	5787480.00	6103079.00	7046804.00	5349207.00	5391437.00	9268873.00	7270738.00	5501594.00	5939026.00
3-hydroxybutyrate (BHBA)	1197031808.00	223929152.00	862082112.00	669805568.00	178808736.00	815867264.00	830928960.00	2331690752.00	304169376.00	203384512.00	993417152.00	123427560.00	114647624.00	1836141824.00	202323440.00	444526816.00	509611488.00	84201816.00	90145984.00	414932160.00	2181689856.00	4041177088.00	976431424.00	378704160.00	238515680.00	2592641792.00	1293203072.00	1324534272.00	110876336.00	587203904.00	420184480.00	320251104.00	333714048.00	140406800.00	590139520.00	194665456.00	169966560.00	286482176.00	1027953408.00	244265376.00	98621496.00	26295784.00	143186688.00	16051833.00	32184406.00	11542671.00	15291458.00	26391082.00	32770616.00	18539868.00	14710804.00	4879290.00	28073236.00	11071620.00	196115552.00	101924080.00	113371040.00	188989776.00	37411172.00	13013421.00
3-hydroxyisobutyrate					44670808.00				36772208.00	53170432.00	5551488.00	29247880.00	36247584.00		36437680.00	55486736.00	73477568.00	29818568.00	28875160.00										19865058.00		51358092.00	40410192.00		15569394.00			31177652.00				25614762.00	12908870.00	10332730.00	7053750.00	22418954.00	4714270.00	10630494.00	14307012.00	23555120.00	9284885.00	10561697.00	5193881.00	17075720.00	6156482.00		29150128.00	7941282.00	36972232.00	15269550.00	17488386.00
3-methylglutaconate	1894584.00	3263550.00	3769625.00	4748012.00	5537801.00	11703619.00	3531150.00	4736936.00	4091144.00	1993888.00	3067662.00	3142259.00	2038578.00	6422260.00	1985652.00	4045425.00	3235263.00	3695028.00	4846803.00	1844257.00	3909453.00	4460712.00	3520875.00	5082497.00	1835885.00	2444521.00	4675142.00	1424385.00	2993370.00	1387949.00	8318531.00	943979.00	937035.00	1374380.00	1902468.00	1658594.00	2118203.00	1849676.00	2900792.00	1570549.00	2362949.00	2416848.00	1133038.00	1883239.00	3242024.00	1578050.00	5560006.00	2124038.00	2700050.00	939005.00	1305852.00	1527459.00	1672988.00	2585281.00	1702676.00	1109638.00	2550213.00	1668485.00	2105839.00	1479902.00
5-acetylamino-6-amino-3-methyluracil	1867035.00	978264.00	5771533.00	828142.00	25867508.00	455707.00	6172649.00	6325969.00	3909574.00	6441893.00	3906297.00	4534562.00	4024047.00		3524064.00	796676.00	521588.00	5188637.00	3712954.00	2544156.00	1769323.00	203565.00	3565301.00	166103.00		10266863.00		225381.00	1584469.00		201341.00	252229.00	544636.00	3833073.00	9945869.00		278520.00	4770976.00	9994113.00		3005812.00	7932909.00	1638633.00	2317436.00	484606.00	2371760.00	7331744.00	2602988.00	242394.00	231695.00	4723300.00	970416.00	11802596.00	2835622.00	3868189.00		6721250.00	605122.00	717529.00	5625922.00
5-acetylamino-6-formylamino-3-methyluracil			680128.00		2307104.00		524513.00	292598.00	172840.00	908868.00	367569.00	238136.00	299485.00		408157.00			547983.00	445743.00		249763.00		128253.00			567760.00									294948.00			526325.00	1171779.00		308043.00	872060.00		434841.00			395718.00	192189.00			251583.00		1085550.00	191735.00			568443.00			495813.00
alanine	3104105.00	4042656.00	4386280.00	1603242.00	3266615.00	1380365.00	4864890.00	3035493.00	3609207.00	2834055.00	4962005.00	5824126.00	4600352.00	2789680.00	3321971.00	5466796.00	5100928.00	3138764.00	5772918.00	4247548.00	2764579.00	2400027.00	3062440.00	2484140.00	4635170.00	3302140.00	2580225.00	4600426.00	4971662.00	2132985.00	5022790.00	2717453.00	2267401.00	2502599.00	2945898.00	3218094.00	4196682.00	2630160.00	2102161.00	4175471.00	4238323.00	7596669.00	1904879.00	3687242.00	4523533.00	2723927.00	2734096.00	2182703.00	6153198.00	1916102.00	2533479.00	2760740.00	4404348.00	3688109.00	2316078.00	4139792.00	6642356.00	2238038.00	4875124.00	3334566.00
allantoin	8335730.00	4233379.00	7638362.00	4038238.00	5904224.00	3994272.00	5794004.00	17605624.00	5221016.00	3821272.00	7299849.00	4560579.00	8910580.00	10254612.00	8575121.00	4094863.00	6129706.00	5195407.00	8764283.00	3821652.00	10102360.00	4139180.00	6114811.00	3131285.00	6017051.00	4000951.00	6975840.00	7412319.00	8331574.00	5138563.00	11635187.00	12667379.00	5418561.00	3064512.00	5477626.00	11170807.00	3470196.00	4087755.00	5533682.00	4714333.00	4258303.00	5609998.00	5977278.00	6651864.00	8182657.00	2436220.00	12393598.00	8455066.00	5897124.00	2642146.00	4854285.00	7950019.00	3453604.00	4653765.00	7406829.00	3062387.00	4105268.00	4267318.00	4507302.00	6246465.00
alpha-ketoglutarate	48894432.00	80690640.00	80118952.00	63433284.00	58658520.00	57357396.00	82406728.00	94153520.00	94494376.00	51989328.00	109856464.00	71768256.00	73314896.00	74672064.00	42323800.00	50601940.00	70254960.00	72441984.00	103071608.00	61285604.00	101274448.00	58957480.00	58095252.00	59513988.00	64943448.00	74875952.00	69035768.00	96586464.00	44632608.00	41656872.00	103876800.00	52308924.00	46103400.00	31970470.00	54188612.00	39569992.00	76792488.00	46144680.00	49470728.00	90899328.00	77931184.00	71283536.00	47898008.00	34442832.00	27253416.00	31508586.00	54279464.00	24144092.00	64550456.00	18878244.00	26703650.00	32425756.00	75785056.00	31198966.00	39311196.00	42608848.00	39189836.00	37580600.00	47960872.00	43392864.00
arabitol/xylitol	2092436.00	2205967.00	2636511.00	2505219.00	2563162.00	1754928.00	3074640.00	2894756.00	2615953.00	1595762.00	2054990.00	3524215.00	2366339.00	1320683.00	1966880.00	1995230.00	2409747.00	2688487.00	2474211.00	2278730.00	2115726.00	1523632.00	2745808.00	1425045.00	2320848.00	3666067.00	2404535.00	2801098.00	2741105.00	1519950.00	2547504.00	1475034.00	2340253.00	1497509.00	1730420.00	1955762.00	2022297.00	1681109.00	2712331.00	2451190.00	1704686.00	1931933.00	1473629.00	1371168.00	2028622.00	1293454.00	3108135.00	1962286.00	2395442.00	1124300.00	1681798.00	2010089.00	1391818.00	1854085.00	1743379.00	1208533.00	2325810.00	1589822.00	2121768.00	1731994.00
arabonate/xylonate	11738409.00	10102042.00	14065191.00	17007816.00	19280462.00	11558647.00	17032352.00	17060934.00	11016271.00	6658629.00	14523757.00	19817892.00	9730500.00	10745462.00	12570642.00	15129677.00	11514805.00	16340601.00	14633205.00	13929732.00	16321284.00	14974556.00	14180224.00	9495813.00	15614891.00	17302716.00	11696546.00	11336041.00	17110684.00	9708593.00	19902534.00	10431926.00	14342568.00	12225880.00	11399805.00	13348004.00	10286223.00	12786008.00	13609595.00	16530655.00	8331355.00	12374654.00	8966552.00	8773606.00	12060784.00	9143732.00	10943373.00	10941181.00	14710462.00	8113748.00	9712640.00	9948507.00	11863528.00	8344547.00	12183287.00	7040984.00	21892048.00	9116607.00	8524183.00	8067269.00
asparagine	57824072.00	76913576.00	61430172.00	52399352.00	49633840.00	69640720.00	65275740.00	65683620.00	58005328.00	56893216.00	79855432.00	81624136.00	77454040.00	69989800.00	57425608.00	91138840.00	104314448.00	62962480.00	64046148.00	74048248.00	67264728.00	50173388.00	59835508.00	48788684.00	69295160.00	50930876.00	74418360.00	68490384.00	81940704.00	45981600.00	28456556.00	69521848.00	49589372.00	48935568.00	53631892.00	63896464.00	67730584.00	70741616.00	58006360.00	67842920.00	45661104.00	103730496.00	61484956.00	72812264.00	60289496.00	41897156.00	49450024.00	39364084.00	68818440.00	39679356.00	71083488.00	47619912.00	77737944.00	49043440.00	49850272.00	59843940.00	96877920.00	62185272.00	51204480.00	51041948.00
citrulline	22211004.00	29249616.00	24726278.00	20125600.00	22265416.00	22535912.00	32079820.00	25828778.00	20516172.00	24320834.00	25730448.00	29511842.00	37685032.00	14225484.00	17534996.00	33776864.00	29631634.00	21943176.00	26366210.00	30350750.00	23665984.00	23944092.00	35397312.00	17942034.00	24993776.00	18658172.00	23636768.00	36431908.00	25919664.00	18125928.00	19331860.00	19526980.00	19293728.00	22952720.00	21920024.00	23754542.00	24648758.00	17502424.00	33669500.00	34914432.00	20304964.00	30456914.00	27656684.00	26817040.00	25431164.00	34654136.00	21126884.00	18774572.00	27374024.00	16147694.00	20817228.00	16761287.00	19197518.00	26655890.00	30080548.00	27087516.00	31180226.00	16693317.00	26502840.00	18168884.00
creatine	20261244.00	18446884.00	31913828.00	10732181.00	6167274.00	18638382.00	20757584.00	32832622.00	27534996.00	10373089.00	8767900.00	27081572.00	21290200.00	38657764.00	24287448.00	16626677.00	4673480.00	10924609.00	12174081.00	2976330.00	8752032.00	19127416.00	7251944.00	10485536.00	4125077.00	7596397.00	46027620.00	9365003.00	19164174.00	5908125.00	15859615.00	12906565.00	6527237.00	3117592.00	4431359.00	14398723.00	7544585.00	13508817.00	8476611.00	8464591.00	14314598.00	12612710.00	15377090.00	16496475.00	7016226.00	5889667.00	14028337.00	11340222.00	18200302.00	8820032.00	6484830.00	4086288.00	17666608.00	17495948.00	10729255.00	13966326.00	4239256.00	9079860.00	4981263.00	8515295.00
dihydroorotate	716743.00	2092874.00	1293853.00	2014481.00	774749.00	1230608.00	2840122.00	683851.00	1821414.00	1677942.00	2078429.00	1584101.00	2488319.00	383552.00	938949.00	3342782.00	1638626.00	722939.00	2816351.00	1342232.00	381612.00	1063812.00	1487821.00	948722.00	2419678.00	1015523.00	3387353.00	1677931.00	1742392.00	1972691.00	819387.00	180067.00	2004773.00	959279.00	1506147.00		1268381.00	2403075.00	987993.00	2144050.00	1836355.00	1499579.00	1640946.00	888258.00	1139453.00	960307.00	1515250.00	1251029.00	1582020.00	631062.00	894798.00	1199712.00	427920.00	1325567.00	1319087.00	1169827.00	2298145.00	2166812.00	786098.00	1454995.00
erythritol	2057966.00	2031114.00	1760515.00	380071712.00	2878349.00	1574883.00	3204136.00	2327609.00	2582748.00	1826817.00	1467207.00	19035100.00	2161982.00	1274124.00	1983024.00	3570359.00	1963555.00	2325448.00	3397255.00	3738033.00	1259514.00	1921251.00	2445699.00	1643265.00	2635559.00	1677387.00	2409896.00	2763339.00	2355819.00	1571790.00	3630365.00	2215617.00	2849138.00	1679599.00	1578499.00	2115013.00	1571508.00	1719434.00	1934319.00	4327457.00	2359041.00	2302905.00	1313871.00	1558550.00	1787435.00	1477029.00	2864255.00	2365784.00	2573776.00	1079474.00	1631272.00	2031146.00	1391313.00	2216051.00	2111083.00	1425359.00	2975422.00	2009204.00	1893580.00	1505663.00
erythronate*	212506528.00	205481056.00	253766688.00	565821056.00	314611712.00	219782320.00	324948640.00	259455120.00	251849984.00	173162608.00	224468000.00	403812608.00	238715936.00	174514704.00	251032656.00	275918912.00	269865280.00	231989824.00	281453600.00	292775904.00	192332256.00	195654656.00	327649760.00	188931136.00	273873568.00	224637248.00	292051040.00	314954432.00	265765104.00	199510928.00	261948512.00	227497744.00	268335760.00	184243040.00	185060336.00	236654288.00	200838944.00	168090800.00	191170752.00	371633280.00	214400432.00	283778912.00	190933952.00	174604432.00	199978800.00	194112448.00	326242720.00	219719680.00	244789920.00	164673008.00	204080304.00	238056080.00	156513408.00	215603072.00	224985856.00	154945504.00	320685600.00	209410000.00	242134688.00	213032240.00
ethylmalonate	19894232.00	46143660.00	25858240.00	31486088.00	23886878.00	42194908.00	34576356.00	46628284.00	26052072.00	16875316.00	27559458.00	22101600.00	33815276.00	98120312.00	52122476.00	26134964.00	53039816.00	34245928.00	37863328.00	40561100.00	39909728.00	16405672.00	29276334.00	29360234.00	42299644.00	51672008.00	22692092.00	22119594.00	20845238.00	13661729.00	34536696.00	18818420.00	31758764.00	16441547.00	14825723.00	22382560.00	23910366.00	20287970.00	59259060.00	121585024.00	29486496.00	21817506.00	16772233.00	19034354.00	18377592.00	8392751.00	33607808.00	15208576.00	32887184.00	16841160.00	14175179.00	22907960.00	29221484.00	65901560.00	39997880.00	16620323.00	18282956.00	22760150.00	17089856.00	10458418.00
fructose	29547920.00	23643638.00	30248684.00	27015884.00	31835432.00	30490856.00	46092096.00	17791092.00	63367912.00	19209240.00	47603620.00	34735616.00	40616560.00	22365844.00	29866756.00	29409416.00	38848300.00	18941264.00	43575556.00	29448824.00	52996216.00	24794128.00	82388728.00	23973842.00	59217024.00	36126944.00	122186824.00	41103392.00	36302316.00	23706784.00	31600184.00	13774356.00	19649688.00	30546228.00	42366780.00	18754964.00	40384928.00	31121196.00	47541972.00	47449364.00	66891088.00	79613040.00	48390376.00	43649280.00	44111812.00	25932244.00	81349216.00	18920998.00	40352688.00	22779260.00	52415556.00	27943370.00	66370172.00	47558948.00	44753724.00	23966076.00	62787056.00	28088108.00	48687396.00	66783764.00
fumarate	5276387.00	5583957.00	4569212.00	7514684.00	5442400.00	6319946.00	6657089.00	6580577.00	5222956.00	5589553.00	10051196.00	5035865.00	6443366.00	4039107.00	3797388.00	6642489.00	6496743.00	4268617.00	3672593.00	8036733.00	4651298.00	6960832.00	5617704.00	3736338.00	7318767.00	7304160.00	4508741.00	12115826.00	3962030.00	3949090.00	4947763.00	4156032.00	6030605.00	3881418.00	4278127.00	2823850.00	5278423.00	4461256.00	2188530.00	8544258.00	4881826.00	6790688.00	4388446.00	4257246.00	3500969.00	3294381.00	5431983.00	4694351.00	3171284.00	2655223.00	2973941.00	4438876.00	4696395.00	3577421.00	3841374.00	4943594.00	5519404.00	4188355.00	3814400.00	4087015.00
galactonate		799932.00	981553.00		3314517.00	360965.00	466151.00	3383197.00	1457831.00		963201.00	892897.00	515329.00				1011123.00		1125646.00		890811.00		1631311.00	311967.00	1080949.00	1233305.00	1584008.00	1685780.00	839353.00	534064.00	1450287.00	701576.00	361144.00	814929.00			1922882.00	419541.00		1638421.00	484725.00	317253.00	890317.00	1429254.00	7916595.00	649827.00	1840949.00	504934.00	15403510.00	2883465.00	1368553.00	1247344.00	2072847.00	1889712.00	599569.00		1926654.00	7078536.00		5439457.00
gluconate	11252152.00	12792579.00	17453630.00	7524525.00	15097239.00	9485365.00	17366956.00	9493408.00	15757438.00	7775411.00	14756789.00	11273847.00	13545376.00	5556939.00	10979651.00	8991025.00	12231430.00	9511721.00	17437830.00	14047279.00	17902932.00	5935185.00	14281439.00	12739060.00	13650517.00	10501708.00	16773524.00	15163863.00	14017610.00	10200963.00	7839981.00	8856839.00	8049570.00	9033702.00	7701477.00	15455429.00	12169366.00	8678815.00	10822701.00	13613661.00	12056474.00	9466897.00	6176303.00	8323855.00	9823319.00	5774586.00	5409502.00	10338270.00	11108901.00	8828043.00	10247619.00	6118635.00	11322806.00	10587010.00	11285003.00	6611832.00	15380470.00	8658288.00	8446390.00	6512084.00
glucose	2124192384.00	2362631680.00	1901413888.00	1913160320.00	1773700352.00	2182814720.00	2515943168.00	1764431232.00	2152209920.00	2121614336.00	2489656576.00	2774193920.00	2348146432.00	2295393792.00	1973076864.00	2380265728.00	2206684160.00	2181145600.00	2626251264.00	2364772096.00	2356145408.00	2083757184.00	2046312960.00	2405479936.00	2491496960.00	1909397632.00	3110085120.00	2129993856.00	2044365952.00	2103140864.00	2365094912.00	1590653568.00	1357912960.00	2053968256.00	1975972992.00	2001105920.00	1950786944.00	2219296000.00	1905728768.00	2490647808.00	2702770176.00	2186921472.00	1784184576.00	1967817216.00	1903519360.00	1736971264.00	1907706624.00	2157684480.00	2486121216.00	1737298176.00	1751846400.00	1788194176.00	2540624384.00	1987798016.00	1707988480.00	1903345920.00	2488477696.00	1918684416.00	1985329664.00	1636969472.00
glucuronate	9677071.00	8662038.00	9714042.00	13143902.00	14401508.00	7223607.00	11892055.00	15543321.00	16831104.00	7348204.00	12236139.00	11568901.00	8861427.00	9466846.00	12018612.00	7459081.00	10145074.00	7318906.00	10716579.00	9323679.00	9937647.00	7094872.00	16150362.00	15262091.00	8794490.00	19790612.00	15604913.00	11216247.00	12889014.00	6101014.00	26833108.00	6789239.00	7908367.00	6229716.00	8071258.00	6139692.00	6902297.00	8240427.00	9592357.00	9779150.00	9670577.00	11006341.00	11436648.00	8102207.00	6283418.00	7378293.00	13962699.00	14777806.00	10905231.00	5773757.00	8019134.00	4391490.00	8325447.00	7823141.00	7509115.00	6819179.00	16951410.00	6756046.00	8677118.00	11202286.00
glutarate (pentanedioate)	1451257.00	1940489.00	1955875.00	1167287.00	2253721.00	1476270.00	1389239.00	2796660.00	1506325.00	1426555.00	2912495.00	2676747.00	2264659.00	2560342.00	1325433.00	2562322.00	1484596.00	1408329.00	1943722.00	924884.00	1978650.00	1713935.00	2295560.00	947180.00	1169962.00	3074058.00	1992116.00	1899142.00	1151608.00	910196.00	1811415.00	2727632.00	2345146.00	735022.00	1170852.00	1025236.00	1091914.00	1048797.00	1072102.00	2751037.00	5336955.00	1502333.00	1474608.00	1167387.00	1250171.00	6024434.00	980288.00	10228076.00	14802883.00	2282681.00	1352167.00	1147182.00	904803.00	2208809.00	1040345.00	1988872.00	889373.00	2799155.00	4144190.00	1577656.00
glycerate	76664376.00	95293960.00	90977984.00	88540264.00	88406112.00	116253040.00	95044688.00	122175816.00	88839296.00	70447368.00	95390024.00	121952336.00	40252676.00	58936356.00	89805248.00	115217944.00	82603664.00	89645424.00	87737136.00	100186784.00	116747152.00	94710400.00	92095640.00	101483400.00	69090888.00	117682984.00	114823280.00	84584944.00	78672296.00	72015376.00	57056084.00	111192056.00	47092936.00	101269864.00	68741064.00	102024504.00	64341268.00	73101296.00	74536424.00	118490040.00	28633268.00	90860976.00	70481296.00	97311928.00	54952128.00	72471848.00	76879280.00	60324784.00	68643880.00	71186368.00	82324344.00	41004396.00	64485564.00	38586864.00	58001960.00	71458784.00	100562536.00	68862912.00	65976808.00	72113400.00
glycerophosphoethanolamine	490418.00	584798.00	386590.00	1144221.00	587856.00	884197.00	696272.00	611953.00	1254995.00	132153.00	809481.00	675722.00	532472.00	519830.00	591467.00	751952.00	776859.00	309994.00	640182.00	724627.00	1280737.00	658036.00	1417057.00	241063.00	659631.00	947803.00	1720267.00	847919.00	912973.00	424768.00	988589.00	432669.00	467220.00	636874.00	459985.00	536798.00	538947.00	701495.00	1095881.00	1190673.00	828949.00	775892.00	714440.00	840872.00	637513.00	333072.00	923267.00	541082.00	662801.00	374132.00	960493.00	383220.00	724123.00	741772.00	600271.00	499550.00	854736.00	482706.00	588922.00	631947.00
glycerophosphorylcholine (GPC)	6083763.00	7565222.00	6874299.00	12447906.00	5742161.00	10489654.00	7595304.00	5363798.00	16897050.00	6381246.00	9468112.00	9317045.00	8480639.00	5287298.00	5395109.00	9747707.00	12498340.00	4789337.00	5843620.00	11412308.00	10931605.00	6403613.00	25584422.00	7055306.00	9638658.00	9936929.00	18028052.00	11765591.00	9245563.00	5836228.00	9257156.00	5704921.00	5382384.00	8091419.00	7600231.00	8663490.00	9189608.00	7181694.00	10226784.00	20928300.00	6331258.00	7138555.00	9180046.00	8135075.00	9379621.00	7358924.00	10797920.00	8632449.00	6150304.00	6558649.00	9758297.00	6325527.00	9092053.00	9028073.00	7739776.00	6888009.00	11362293.00	6650590.00	7697940.00	11158724.00
guanidinoacetate	746418.00	839041.00	916337.00	740134.00	585010.00	403248.00	833540.00	716432.00	946937.00	933626.00	1123563.00	1340989.00	663935.00	283204.00	463143.00	1253346.00	757061.00	988189.00	798696.00	669964.00	745692.00	392202.00	954399.00	788965.00	663663.00	861954.00	477956.00	744574.00	795423.00	796684.00	1070093.00	810702.00	408036.00	627684.00	774339.00	554544.00	1282529.00	835628.00	1119860.00	812098.00	836745.00	1018789.00	763744.00	695191.00	939287.00	763243.00	1057655.00	328648.00	514922.00	227276.00	711557.00	346640.00	845348.00	703668.00	820325.00	947080.00	692840.00	516558.00	743113.00	888533.00
gulonic acid*		7666832.00	9397859.00		13105821.00	393503.00		4737297.00	7893717.00	5902464.00	6665796.00	7035426.00	4468402.00		7900006.00	5997987.00	6903742.00		8275624.00	9264154.00	6120242.00		11145834.00	4331046.00	6585833.00	10973292.00	7509662.00	8011364.00	7588925.00		10265467.00		7502459.00	5518429.00		11421350.00	4279966.00	4614100.00	7601320.00	11156480.00	7619935.00	5426265.00	3341217.00	5863906.00	4652861.00		6873609.00	10305258.00	7131173.00	4881261.00		4146444.00	4308658.00	7260695.00	11453346.00	2359560.00	8934306.00	3738821.00	4010907.00	5599521.00
hydantoin-5-propionic acid	553715.00	425746.00	942288.00	115635.00	340911.00		908760.00	1284894.00	586765.00	393549.00	1610233.00	666592.00	1288307.00		580139.00	508644.00	680956.00	731168.00	1007247.00	525441.00	187444.00	941397.00	620310.00		2410132.00	284047.00	949829.00	2620305.00	526735.00	499789.00	307824.00	674843.00	594384.00	536441.00	1107770.00		514658.00		449171.00	1000029.00	387159.00	803569.00	550506.00		733905.00		240189.00	248807.00	848253.00		175513.00			140472.00	175506.00	249253.00	821003.00	235515.00	406375.00	478518.00
imidazole lactate	5677830.00	4481601.00	3530079.00	5551734.00	4566761.00	7814097.00	7568690.00	4923019.00	3728445.00	5942673.00	13050195.00	15806164.00	6025449.00	8917658.00	12379550.00	5540771.00	3487098.00	5206462.00	6269911.00	9566289.00	5155233.00	5330253.00	5988823.00	2031873.00	2638982.00	3288836.00	7051916.00	7386018.00	13680882.00	3119990.00	3715956.00	4780755.00	3770508.00	2070142.00	6541550.00	1938647.00	5860460.00	5654406.00	5135235.00	4961796.00	8456754.00	3981879.00	4914872.00	1337658.00	2690569.00	3721999.00	5779212.00	2833466.00	29576860.00	1376130.00	3837689.00	1513085.00	3960632.00	3992452.00	2379505.00	3297633.00	7018829.00	1852528.00	2651032.00	3739557.00
maleate	3625535.00	3930384.00	3156946.00	3108764.00	4314423.00	4199213.00	3962958.00	4208662.00	4523143.00	2129724.00	2954918.00	3699514.00	3148524.00	2834992.00	4023070.00	3224876.00	2579451.00	2694572.00	4213694.00	3647840.00	4671934.00	4002097.00	5058694.00	2963358.00	2771321.00	4347950.00	4497162.00	3946595.00	2705075.00	3134601.00	7346443.00	2010811.00	4417922.00	3122629.00	2186121.00	3329625.00	2368886.00	2298133.00	4132732.00	4324346.00	4452062.00	3358675.00	4084073.00	2459953.00	1935598.00	1920887.00	8979209.00	4363783.00	3348774.00	1727672.00	2587219.00	3070443.00	6841635.00	3125221.00	6578189.00	3088284.00	3914307.00	3114538.00	2698609.00	11217359.00
malonate	51957192.00	45033832.00	61432960.00	55790304.00	41374592.00	47831840.00	53416524.00	68030072.00	38312448.00	34785308.00	51496112.00	28048066.00	47096780.00	54649056.00	28442228.00	48249300.00	45094884.00	46638864.00	41736048.00	56281228.00	47488668.00	40691476.00	61893048.00	29218952.00	31615716.00	64280428.00	24658340.00	58405340.00	29193022.00	34658804.00	32108820.00	41450456.00	25579732.00	34832944.00	32476968.00	37945596.00	25803686.00	40336940.00	22497222.00	37394844.00	43532520.00	39139112.00	27350128.00	32843982.00	19576266.00	28877410.00	22265622.00	46215772.00	30566460.00	25375100.00	28280368.00	27750920.00	37693768.00	31880238.00	30314416.00	38833936.00	37444984.00	48763752.00	25393644.00	25045576.00
maltose	534599.00	268108.00	536465.00		282705.00	199391.00	653516.00	1012160.00	622850.00		625916.00	564082.00	913672.00	606113.00	1558968.00	464298.00		1126020.00	803794.00	342374.00	1670010.00	584344.00	596605.00		1116250.00	1121170.00	1336813.00	1356681.00	1102693.00	806525.00	1271808.00	458735.00	419830.00	467008.00	569823.00	502982.00	298606.00	637696.00		1463557.00	735254.00	944713.00	814884.00	228496.00		462903.00	3240152.00	856160.00	756486.00	553988.00	658009.00	980411.00	719998.00	796020.00	645531.00	266519.00	1683420.00	1054753.00	250631.00	1288960.00
mannitol/sorbitol	2596506.00	13653318.00	2564528.00	2720513.00	83190776.00	2105686.00	4108598.00	3215224.00	2207075.00	1971264.00	2605595.00	3955057.00	17205110.00	1886662.00	2044762.00	4074055.00	2882889.00	2801774.00	3249073.00	2678938.00	3032530.00	1665338.00	4306382.00	3404723.00	2938357.00	2978924.00	3447857.00	4271038.00	3010750.00	1835766.00	3454483.00	2820346.00	2428505.00	1978496.00	1992571.00	2631416.00	2028032.00	1904773.00	2733719.00	3359744.00	7083862.00	25791624.00	5786168.00	2203301.00	4217639.00	9143021.00	6278657.00	3480905.00	72254768.00	1636669.00	3009624.00	7171062.00	2515014.00	51243996.00	3299743.00	2049287.00	31101978.00	2395874.00	2542240.00	6422055.00
mannose	45495128.00	31882030.00	38864236.00	30932698.00	24637394.00	26640314.00	40897060.00	34371440.00	26972984.00	28403902.00	46892636.00	31134134.00	34471848.00	31666834.00	44448788.00	23311336.00	37131636.00	33487868.00	38128860.00	21769872.00	70731984.00	26839474.00	49359644.00	21954768.00	39249276.00	41604136.00	73108408.00	64290592.00	36343072.00	41850756.00	30186018.00	23483826.00	20300724.00	38557080.00	41261096.00	14380162.00	26509296.00	33320898.00	36079888.00	17275156.00	36268744.00	13095387.00	37979552.00	15161702.00	15341348.00	13158118.00	14155629.00	20227464.00	20662716.00	26200318.00	18581034.00	21000776.00	26354448.00	14871869.00	21405116.00	24477536.00	32603516.00	41796024.00	19494568.00	29016506.00
methylmalonate (MMA)	4551842.00	7131454.00	8571579.00	3700438.00	10250006.00	6203981.00	6871065.00	11538986.00	11221925.00	2892547.00	6473619.00	7421595.00	6548530.00	13955661.00	5821915.00	10021045.00	6062049.00	6325330.00	15511788.00	6080231.00	5968313.00	4358741.00	10190878.00	3731479.00	5718217.00	4839776.00	6024826.00	6357272.00	11181521.00	2343890.00	8366254.00	5345935.00	4881313.00	5203001.00	4068961.00	3860840.00	6879248.00	5070845.00	6197371.00	5653640.00	6996263.00	5880259.00	6793237.00	4018976.00	8015947.00	3856310.00	8623568.00	5971290.00	8263246.00	3233927.00	5969879.00	5302922.00	10066797.00	4910184.00	8198659.00	9437440.00	17331312.00	5308360.00	5189687.00	4988843.00
methylsuccinate	953870.00	1132658.00	1312649.00	1181209.00	1910486.00	1355850.00	1133382.00	1684314.00	607763.00	835321.00	1529853.00	666789.00	1374458.00	1642716.00	780855.00	982477.00	1997044.00	1020862.00	1218358.00	689797.00	1080494.00	1072077.00	1423609.00	882735.00	1259381.00	1394769.00	641698.00	988131.00	1007108.00	934970.00	868532.00	937421.00	1001978.00	629163.00	740596.00	1106837.00	1061032.00	793460.00	1713973.00	2755637.00	984312.00	1023798.00	810454.00	967267.00	1062522.00	700746.00	1160310.00	1060823.00	1039045.00	603575.00	485938.00	448887.00	1108270.00	1345108.00	1140677.00	644161.00	804053.00	682108.00	547609.00	1486749.00
myo-inositol	27083732.00	30579208.00	26034562.00	41830308.00	36450380.00	27693216.00	28412616.00	55703176.00	14251497.00	22233602.00	21648978.00	44788644.00	37321068.00	21386510.00	20402588.00	36608848.00	22943126.00	40193040.00	33302378.00	39326492.00	19115464.00	21296272.00	26644522.00	14567988.00	16657618.00	19983480.00	18811532.00	28323648.00	28829614.00	24231826.00	15171580.00	23445806.00	12341657.00	16431399.00	15795590.00	29495716.00	14821914.00	27422582.00	12241158.00	31665768.00	11937429.00	20524890.00	17731416.00	16700167.00	12352390.00	12458944.00	11754456.00	16079495.00	15598453.00	24228794.00	15717693.00	17840948.00	18626572.00	18189272.00	16559326.00	20536370.00	29573650.00	22156322.00	11874300.00	15050816.00
N-acetylalanine	19744948.00	17308788.00	21768024.00	20197432.00	23128846.00	23681134.00	22819728.00	26024402.00	20815202.00	20373642.00	24980340.00	16588126.00	22211428.00	18748292.00	16198681.00	16092058.00	22541852.00	18763716.00	20153664.00	30104170.00	19292312.00	18613576.00	23151570.00	14637298.00	20137996.00	20030280.00	20938034.00	24186684.00	23292684.00	16766155.00	18811176.00	13533307.00	20249898.00	12522343.00	17928592.00	17820744.00	20965138.00	14941324.00	16480773.00	23888318.00	13784809.00	12688092.00	12431068.00	13331151.00	15318940.00	11824322.00	20254056.00	18197568.00	15632052.00	12593647.00	14827314.00	15001747.00	11114395.00	14779632.00	16846872.00	13958107.00	20160804.00	15833292.00	22123484.00	15152312.00
N-acetylaspartate (NAA)	4671975.00	6459395.00	6471868.00	4825481.00	4846102.00	5226367.00	4450259.00	7310970.00	6369096.00	4619587.00	6166475.00	4084404.00	6376671.00	4114118.00	3765000.00	5018260.00	6034507.00	6772764.00	4758141.00	5610161.00	6784850.00	5313954.00	6185335.00	4721464.00	5129171.00	7500390.00	4227106.00	6937227.00	4219589.00	3265756.00	4351473.00	4188383.00	4099254.00	3419022.00	2911171.00	4290650.00	4681402.00	3339380.00	3238868.00	8041233.00	3710251.00	4938514.00	2818970.00	4342094.00	3335361.00	2246188.00	4792236.00	3345566.00	3119678.00	2068265.00	2629724.00	2309902.00	4021802.00	3378899.00	2827968.00	2578411.00	4096682.00	3394473.00	2954585.00	3422363.00
N-acetylglutamate	570091.00	802949.00	883339.00	635527.00	971561.00	480601.00	786562.00	1142906.00	694846.00	490021.00	1007655.00	588249.00	778541.00	755881.00	542631.00	571051.00	638204.00	685381.00	927465.00	863317.00	909418.00	600392.00	766766.00	344070.00	518425.00	847371.00	752259.00	845886.00	563292.00	430793.00	900499.00	397762.00	501293.00	319814.00	493710.00	435219.00	457614.00	443269.00	563076.00	831002.00	535936.00	955229.00	722660.00	504005.00	334643.00	293891.00	820851.00		518626.00	200377.00	289684.00	251766.00	1095335.00	535260.00	624511.00	402120.00	666634.00	570190.00	625158.00	625737.00
N-acetylserine	24300776.00	17080396.00	26567418.00	22698520.00	28200636.00	27126872.00	24718986.00	31179304.00	26858900.00	19603136.00	29579844.00	23142772.00	25079322.00	21924904.00	19523760.00	18407416.00	29564472.00	22686164.00	25315202.00	37611348.00	23547368.00	19723688.00	33238846.00	16702563.00	27400440.00	27583146.00	25791064.00	30968208.00	25784026.00	22702480.00	22297110.00	16886380.00	26067476.00	14414766.00	24000736.00	20993118.00	22789096.00	14113493.00	21817412.00	28702258.00	11536191.00	17166026.00	15152178.00	11374522.00	16040405.00	9636930.00	19303724.00	13874159.00	15279917.00	12521300.00	17483380.00	16073078.00	12068136.00	14126941.00	18767912.00	11371232.00	26499812.00	20907192.00	23864716.00	13352302.00
N-acetylthreonine	21338784.00	15791914.00	21567354.00	12035367.00	22590888.00	20844238.00	23023112.00	22415016.00	23385912.00	18173564.00	24324630.00	18072866.00	22033502.00	17235264.00	19147964.00	14909132.00	22633280.00	17680512.00	19112508.00	24702206.00	16772059.00	12520706.00	24148316.00	14111394.00	26688748.00	18333690.00	21156930.00	24038088.00	21864788.00	17261772.00	17382836.00	12818232.00	19269060.00	11673282.00	16597249.00	18644698.00	20451708.00	15805678.00	16756136.00	34927112.00	11275421.00	11924928.00	11481544.00	11553288.00	15021408.00	9342926.00	17952832.00	14532644.00	11816773.00	9460701.00	15139918.00	12879105.00	9771303.00	11572360.00	15002294.00	10641977.00	18757716.00	14456382.00	18867374.00	13152094.00
N-delta-acetylornithine	1537991.00	224200.00	766879.00	3214011.00	4600636.00	369867.00	1065949.00	2143367.00	1657919.00	679597.00	1503268.00	2096854.00	559000.00	1640697.00	1029524.00	1391676.00	2549574.00	1755382.00	526510.00	5617831.00	1934903.00	460382.00	1099785.00	509666.00	480320.00	1115712.00	1366191.00	2147113.00	558170.00	3621637.00	955472.00	1465858.00	1399215.00	1038187.00	756300.00	1902044.00	1353251.00	581779.00	698274.00	2096413.00	1179097.00	1916937.00	2544288.00	1238679.00	1248489.00	290904.00	2213372.00	1374107.00	1973353.00	1990119.00	649914.00	1091758.00	544603.00	727882.00	903628.00	1311771.00	1497121.00	1728231.00	675504.00	973854.00
orotate	1819358.00	2546925.00	2661661.00	3660802.00	1805011.00	2554198.00	4102110.00	4160714.00	3135630.00	2933667.00	2793831.00	2025764.00	2242293.00	3791179.00	2080119.00	3828748.00	1915751.00	2284136.00	2375664.00	3117910.00	3617928.00	2151697.00	3162199.00	1331817.00	3214025.00	2555426.00	3723361.00	2615520.00	2027295.00	1751707.00	1258010.00	2231210.00	1817287.00	1604353.00	2942378.00	14638696.00	3952746.00	2521899.00	2253150.00	4749123.00	1038108.00	1879029.00	1707125.00	1850809.00	2241155.00	939576.00	2921571.00	2169558.00	1823180.00	1133561.00	1781801.00	2428190.00	2502801.00	2278251.00	1747390.00	1456069.00	3573847.00	2565724.00	1857588.00	2866994.00
orotidine	646499.00	458801.00	1030603.00	542186.00	1329190.00	507837.00	556797.00	3056559.00	1001633.00	415218.00	1103106.00	502656.00	1174906.00	1097485.00	590381.00	654689.00	728423.00	820788.00	1712255.00	718979.00	1145153.00	565354.00	1298818.00	582367.00	1178625.00	747492.00	1197229.00	1332026.00	1075121.00	959506.00	876685.00	1846469.00	772022.00	462107.00	656100.00	1563309.00	798531.00	574746.00	1237128.00	884487.00	701837.00	845583.00	321494.00	165415.00	679540.00	547592.00	884202.00	901779.00	705701.00	368786.00	803083.00	985450.00	160953.00	553396.00	847144.00	354512.00	908779.00	923700.00	473269.00	701414.00
phenylpyruvate	292539.00	385768.00	503356.00	330307.00	579353.00	470994.00	432082.00	616373.00	746627.00	317454.00	604715.00	1143499.00	726802.00	367219.00	522049.00	753836.00	697972.00	718082.00	992130.00	442985.00	476949.00	556836.00	568338.00	406322.00	593383.00	376151.00	802905.00	788142.00	788328.00	724021.00	453280.00	549838.00	210324.00	387961.00	830236.00	358874.00	893334.00	412689.00	546185.00	388353.00	838469.00	742721.00	590435.00	208798.00	459586.00	370318.00	566207.00		1143552.00	286711.00	495296.00	505051.00	884175.00	519633.00	443772.00	206898.00	756674.00	404828.00	674762.00	641262.00
pyruvate	16171891.00	34776140.00	29059850.00	19241620.00	24705352.00	25650364.00	41349052.00	70230600.00	45364732.00	26525796.00	51775012.00	37226340.00	24173428.00	47269016.00	21056114.00	19401116.00	18884032.00	36099308.00	59386512.00	30893310.00	26701984.00	22736072.00	22890634.00	23410856.00	21635110.00	25985558.00	29207236.00	66294056.00	15022312.00	28571516.00	58635952.00	25037500.00	15751614.00	9785887.00	22157164.00	20833968.00	39121528.00	19301062.00	22091568.00	42070788.00	46483552.00	60239428.00	25044824.00	21328396.00	9788375.00	17974464.00	11360938.00	6170617.00	39144532.00	12010470.00	7213325.00	19752356.00	34528888.00	21115524.00	16384476.00	22103490.00	26389242.00	13424798.00	29803974.00	23743830.00
quinate	1040132.00		32384758.00	43541640.00	89191160.00		19907602.00	17043116.00	15217579.00	46229092.00	19641972.00	9846655.00	168511.00		520902.00	2028639.00		17149226.00	3012001.00	34903568.00	8445944.00	7127948.00				442492.00		405020.00	14852405.00		535451.00	317303.00	2804068.00	26153824.00	60877644.00			8704888.00	48361868.00		11295177.00	4947673.00	1845590.00		6424025.00	1451297.00	154708272.00	11512364.00	275000.00	982949.00	3685187.00	476485.00	123273808.00	1684982.00	52930968.00	497141.00	2913263.00	222535.00	2014563.00	186872848.00
ribitol	208531.00		303508.00	272765.00	216030.00	162809.00		305446.00	315591.00	144931.00	392591.00	302966.00	317664.00	192077.00	161575.00	270197.00	314366.00	215031.00	333726.00	191862.00	299299.00	203925.00	302007.00		167800.00	330391.00	456471.00		449549.00	122166.00	433906.00	141738.00		170405.00	178928.00		292025.00	159384.00	223648.00	212722.00	358795.00	251040.00	67015.00	133732.00	152212.00	151713.00	340871.00		436974.00			421951.00	153573.00	158679.00	143575.00	200936.00	198834.00	224083.00	321221.00	144899.00
ribonate	10811345.00	8394825.00	13137860.00	9596550.00	14753548.00	6928127.00	22533864.00	14310552.00	12660987.00	10959666.00	17311938.00	18392196.00	14148626.00	15186781.00	14974847.00	7865856.00	15562705.00	15367575.00	17671886.00	15145131.00	15449500.00	15544598.00	16348053.00	8468726.00	22169102.00	16944056.00	18995724.00	16397717.00	19022770.00	14998690.00	13498347.00	11831032.00	13859769.00	12327468.00	15110845.00	18006760.00	10858230.00	9052455.00	10495692.00	20979974.00	9390973.00	11794962.00	7658927.00	10298991.00	10389043.00	10623489.00	11986943.00	11170450.00	12038524.00	5872790.00	12730049.00	11795791.00	15182754.00	13987242.00	12545254.00	8731982.00	13852608.00	12402367.00	8005706.00	10313752.00
salicylate	442270.00	23860786.00	6824697.00	9714559.00	3642119.00	1658283.00	4121000.00	1894980.00	2417234.00	1424966.00	3379885.00	9260335.00	2368142.00	2198390.00	407492.00	9205550.00	791695.00	116324528.00	7349910.00	8884487.00	3044069.00	5103888.00	4517697.00	3582047.00	3049542.00	3348662784.00	444946.00	1737105.00	834199.00	3717617.00	527500.00	12546853.00	2791509.00	4440490.00	755706.00	8266866.00	531262.00	4809241.00	771971.00	4541448.00	1042408.00	7133180.00	2179049.00	1056021.00	2145707.00	2713004.00	6886485.00	14634324.00	2174593.00	1021135.00	1112663.00	44255336.00	2742198.00	1805858.00	1859850.00	1468382.00	1094876.00	3912366.00	11876882.00	1041459.00
serine	57290056.00	89789936.00	87642320.00	63558800.00	56732716.00	105140616.00	62449472.00	76718912.00	84623280.00	80848592.00	98987288.00	89784928.00	73622600.00	91772824.00	56747368.00	95555728.00	71114248.00	92678384.00	73101888.00	76268752.00	113009624.00	65524008.00	71937560.00	73595912.00	67752336.00	66468328.00	75370072.00	74404288.00	67712848.00	67466448.00	60843092.00	73304192.00	50891036.00	54173332.00	65977168.00	84110384.00	77202504.00	67691552.00	89748840.00	68071792.00	46331152.00	78846472.00	49462848.00	80631280.00	55294136.00	48180872.00	59416368.00	53306740.00	47390976.00	43578256.00	69406736.00	44638052.00	83145400.00	50665752.00	53693724.00	53738048.00	81369640.00	64735912.00	45429800.00	59006480.00
succinate	125900248.00	158905504.00	134941264.00	136862304.00	104310048.00	130400840.00	118557960.00	158753952.00	124977880.00	104171672.00	129776056.00	106943072.00	129772408.00	105763064.00	107157080.00	120532128.00	129954760.00	123370208.00	97812272.00	136252720.00	134280816.00	104486672.00	135097904.00	112436336.00	107927824.00	185769536.00	82216976.00	218785568.00	112784552.00	79901776.00	93071688.00	107553136.00	104442320.00	116901456.00	89826592.00	99538032.00	107996208.00	121338216.00	75400608.00	184147104.00	73695280.00	82095016.00	75466272.00	114827400.00	84561248.00	94888616.00	161771312.00	159774960.00	119440904.00	66578900.00	88343480.00	83288408.00	98297872.00	87602904.00	77852088.00	101727976.00	83288384.00	116943992.00	68388576.00	113399536.00
threonate	772171328.00	808574080.00	954082624.00	794051328.00	740771392.00	964864128.00	912979264.00	726383680.00	671777728.00	484903264.00	986990784.00	1066922880.00	84711432.00	168146096.00	900382016.00	1275610752.00	930518144.00	643220864.00	577308480.00	936659264.00	786389440.00	980239232.00	715570944.00	918139392.00	694867200.00	878968768.00	742429376.00	640219648.00	707168960.00	643217920.00	226808432.00	747435520.00	372585824.00	977488384.00	651152512.00	599006272.00	591877120.00	489610752.00	574354112.00	960516544.00	68212968.00	740371776.00	727027840.00	1066878400.00	508104928.00	944744512.00	719757952.00	452232864.00	593079808.00	672547520.00	936025152.00	47709008.00	649387968.00	109400680.00	530878048.00	954257792.00	1202917760.00	757182720.00	805283072.00	559789952.00
trans-4-hydroxyproline	6376374.00	8107469.00	6833292.00	5754145.00	42275128.00	4746110.00	9895449.00	3796411.00	11814960.00	4233032.00	14603136.00	13622784.00	11649243.00	1980178.00	5047674.00	4904673.00	7528585.00	4376278.00	5952733.00	14620223.00	7309440.00	3820423.00	7573218.00	5028777.00	6268448.00	6412683.00	4481090.00	4458899.00	20294796.00	3982021.00	3763215.00	5790167.00	5243659.00	3658960.00	3002707.00	6297550.00	15795579.00	3717697.00	6998099.00	4408154.00	6014869.00	14452238.00	3451537.00	4981318.00	7062344.00	5848592.00	3881416.00	7985721.00	6867445.00	1608609.00	7462208.00	7321625.00	5028436.00	6594291.00	3753716.00	13694252.00	12483567.00	3037993.00	5720577.00	4328868.00
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	HMDB	PLATFORM	CAS
1-arachidonoyl-GPA (20:4)	1393	457.2361				LC/MS Polar	799268-65-8
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)	892	857.5186				LC/MS Polar
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	910	833.5185				LC/MS Polar
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*	893	835.5342				LC/MS Polar
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)	870	885.5495				LC/MS Polar
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)	910	861.5499				LC/MS Polar
2,3-dihydroxyisovalerate	1050	133.0506	677	C04039	HMDB12141	LC/MS Polar	1756-18-9
2-hydroxybutyrate/2-hydroxyisobutyrate	1258	103.0401				LC/MS Polar
2-hydroxyglutarate	3352.8	147.0299	43	C02630	HMDB00606	LC/MS Polar	40951-21-1
2-isopropylmalate	2605	175.0612	77	C02504	HMDB00402	LC/MS Polar	3237-44-3
3-hydroxy-2-ethylpropionate	1443.3	117.0557	188979		HMDB00396	LC/MS Polar	4374-62-3
3-hydroxy-3-methylglutarate	2700	161.0456	1662	C03761	HMDB00355	LC/MS Polar	503-49-1
3-hydroxybutyrate (BHBA)	1443.3	103.0401	441	C01089	HMDB00357	LC/MS Polar	625-72-9
3-hydroxyisobutyrate	1619.1	103.0401	87	C06001	HMDB00336	LC/MS Polar	2068-83-9
3-methylglutaconate	2579.6	143.035	1551553		HMDB00522	LC/MS Polar	5746-90-7
5-acetylamino-6-amino-3-methyluracil	1710	197.068	88299	C16366	HMDB04400	LC/MS Polar	19893-78-8
5-acetylamino-6-formylamino-3-methyluracil	1424	225.0629	108214	C16365	HMDB11105	LC/MS Polar	85438-96-6
alanine	2780.3	88.0404	5950	C00041	HMDB00161	LC/MS Polar	56-41-7
allantoin	1672	157.0367	204	C02350	HMDB00462	LC/MS Polar	97-59-6
alpha-ketoglutarate	2700	145.0143	51	C00026	HMDB00208	LC/MS Polar	305-72-6;328-50-7;22202-68-2
arabitol/xylitol	1932.4	151.0612				LC/MS Polar
arabonate/xylonate	2664.6	165.0405				LC/MS Polar
asparagine	2951.1	131.0462	6267	C00152	HMDB00168	LC/MS Polar	70-47-3
citrulline	3250	174.0884	9750	C00327	HMDB00904	LC/MS Polar	372-75-8
creatine	2920	130.0622	586	C00300	HMDB00064	LC/MS Polar	57-00-1
dihydroorotate	1910.1	157.0255	648	C00337	HMDB03349	LC/MS Polar	155-54-4
erythritol	1491	167.0561	222285	C00503	HMDB02994	LC/MS Polar	149-32-6
erythronate*	2186	135.0299	2781043		HMDB00613	LC/MS Polar	88759-55-1
ethylmalonate	2785	131.035	11756		HMDB00622	LC/MS Polar	601-75-2
fructose	2022.2	179.0561	5984	C00095	HMDB00660	LC/MS Polar	57-48-7
fumarate	3084	115.0037	444972	C00122	HMDB00134	LC/MS Polar	100-17-8
galactonate	3085	195.051	128869	C00880	HMDB00565	LC/MS Polar	299-28-5
gluconate	2922	195.051	10690	C00257	HMDB00625	LC/MS Polar	527-07-1
glucose	2342	225.0616	79025	C00031	HMDB00122	LC/MS Polar	50-99-7
glucuronate	3233.3	193.0354	444791	C00191	HMDB00127	LC/MS Polar	207300-70-7
glutarate (pentanedioate)	2900	131.035	743	C00489	HMDB00661	LC/MS Polar	110-94-1
glycerate	2070.4	105.0193	752	C00258	HMDB00139	LC/MS Polar	600-19-1
glycerophosphoethanolamine	3075	214.0486	123874	C01233	HMDB00114	LC/MS Polar	33049-08-0
glycerophosphorylcholine (GPC)	3003.1	302.101	71920	C00670	HMDB00086	LC/MS Polar	28319-77-9
guanidinoacetate	2884	116.0466	763	C00581	HMDB00128	LC/MS Polar	352-97-6
gulonic acid*	2750	195.051	9794176			LC/MS Polar	20246-53-1
hydantoin-5-propionic acid	2080	171.0411	782	C05565	HMDB01212	LC/MS Polar	5624-26-0
imidazole lactate	2241.6	155.0462	440129	C05568	HMDB02320	LC/MS Polar	14403-45-3
maleate	2510	115.0037	444266	C01384	HMDB00176	LC/MS Polar	110-16-7
malonate	3447	103.0037	867	C00383	HMDB00691	LC/MS Polar	141-82-2;26522-22-85-0
maltose	3329.4	387.1144	10991489	C00208	HMDB00163	LC/MS Polar	6363-53-7
mannitol/sorbitol	2260	181.0718	5780	C01507	HMDB00247	LC/MS Polar
mannose	2200	225.0616	18950	C00159	HMDB00169	LC/MS Polar	3458-28-4
methylmalonate (MMA)	3078.4	117.0193	487	C02170	HMDB00202	LC/MS Polar	516-05-2
methylsuccinate	2800	131.035	10349		HMDB01844	LC/MS Polar	498-21-5
myo-inositol	3506.3	225.0616	892	C00137	HMDB00211	LC/MS Polar	87-89-8
N-acetylalanine	1564.8	130.051	88064	C02847	HMDB00766	LC/MS Polar	97-69-8
N-acetylaspartate (NAA)	3143	174.0408	65065	C01042	HMDB00812	LC/MS Polar	997-55-7;997-55-7
N-acetylglutamate	3106	188.0564	70914	C00624	HMDB01138	LC/MS Polar	8/3/2017
N-acetylserine	2000	146.0459	65249		HMDB02931	LC/MS Polar	97-14-3
N-acetylthreonine	1700	160.0615	152204			LC/MS Polar	17093-74-2
N-delta-acetylornithine	2719.9	173.0932	9920500			LC/MS Polar
orotate	1638.1	155.0098	967	C00295	HMDB00226	LC/MS Polar	50887-69-9
orotidine	2250	287.0521	92751	C01103	HMDB00788	LC/MS Polar	314-50-1
phenylpyruvate	845	163.0401	997	C00166	HMDB00205	LC/MS Polar	156-06-9
pyruvate	1083	87.0088	1060	C00022	HMDB00243	LC/MS Polar	127-17-3
quinate	2432.9	191.0561	6508	C00296	HMDB03072	LC/MS Polar	77-95-2
ribitol	1789.6	151.0612	6912	C00474	HMDB00508	LC/MS Polar	488-81-3
ribonate	2425	165.0405	5460677	C01685	HMDB00867	LC/MS Polar	8/3/1936
salicylate	802	137.0242	338	C00805	HMDB01895	LC/MS Polar	69-72-7
serine	2988	104.0353	5951	C00065	HMDB00187	LC/MS Polar	56-45-1
succinate	3149	117.0193	1110	C00042	HMDB00254	LC/MS Polar	110-15-6
threonate	2384	135.0299	151152	C01620	HMDB00943	LC/MS Polar	70753-61-6
trans-4-hydroxyproline	2845.5	130.051	5810	C01157	HMDB00725	LC/MS Polar	51-35-4
METABOLITES_END
#END