Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000335

(Analysis AN000541): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3	F4	F5
1,11-Undecanedicarboxylic acid	198166.67	171500.00	243833.33	180183.33	203666.67
1,3,4-Trigalloyl-beta-D-glucopyranose	740.00	77400.00	1170000.00	2200.00	3745.00
1,3,7-Trimethyluric acid	42413.33	22180.00	307221.67	34283.33	71633.33
1,4-Ipomeadiol	366500.00	336333.33	363166.67	341166.67	346833.33
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	172283.33	55983.33	66416.67	52516.67	39543.33
1-Isothiocyanato-8-(methylthio)octane	280833.33	216716.67	675550.00	201700.00	243166.67
1-Naphthaleneacetic acid_1	543833.33	543166.67	536833.33	541000.00	539333.33
1-Naphthaleneacetic acid_2	31538.33	21146.67	46000.00	24421.67	36083.33
(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside	22203.33	17836.67	22456.67	9263.33	133288.33
1-(sn-Glycero-3-phospho)-1D-myo-inositol	393000.00	228450.00	269883.33	195016.67	288333.33
2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene	11336666.67	9146666.67	18611666.67	11015000.00	12480000.00
2,3-Diaminosalicylic acid	168366.67	82675.00	135900.00	70316.67	126566.67
2,4-Dihydroxyacetophenone 5-sulfate	217616.67	174800.00	310000.00	158666.67	382976.67
2^,5^-Dihydroxychalcone_1	2151666.67	2036666.67	2128333.33	2158333.33	2136666.67
2^,5^-Dihydroxychalcone_2	1288333.33	1303333.33	1306666.67	1305000.00	1290000.00
2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl...	59783.33	50750.25	210358.00	32224.67	41051.67
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline	28535.00	28297.50	142234.80	24863.33	37950.00
2-Aminomuconic acid	47150.00	81833.33	144683.33	73050.00	44216.67
2-Chloromaleylacetate	255833.33	98616.67	159750.00	153916.67	162416.67
2-Furoylglycine	14233333.33	14250000.00	14200000.00	14283333.33	14216666.67
2-Hydroxyadipic acid	1242500.00	508716.67	1547833.33	430650.00	819333.33
2-Hydroxyethanesulfonate	31748.33	51091.67	248035.00	21988.00	12553.33
2-Indolecarboxylic acid	235085.83	227316.67	284420.00	145868.00	240425.00
2-Ketobutyric acid	229250.00	193050.00	375000.00	49533.33	173850.00
2-Methoxystypandrone	61266.67	67383.33	161982.00	53361.67	142566.67
2-Methyl-3-ketovaleric acid_1	2006666.67	1386333.33	3162333.33	1973333.33	1933333.33
2-Methyl-3-ketovaleric acid_2	1401166.67	1031666.67	2077666.67	1444000.00	1354666.67
2-Methylbutyrylglycine_1	216500.00	139483.33	189833.33	132516.67	801583.33
2-Methylbutyrylglycine_2	159900.00	118816.67	188566.67	111233.33	381750.00
2-Methylbutyrylglycine_3	218500.00	132650.00	190450.00	129516.67	513916.67
2-Methylcitric acid	823833.33	761333.33	1333166.67	646500.00	876000.00
2-Oxo-3-hydroxy-4-phosphobutanoic acid	2413333.33	2296666.67	2186666.67	2286666.67	2155000.00
(2R,3S)-Piscidic acid	-	-	422843.50	744.00	-
3-(3-Hydroxyphenyl)propanoic acid	26366.67	3440.00	42938.33	103803.50	58058.33
3,4,5-Trimethoxyphenyl acetate	1154.83	1132.50	309025.33	1118.00	887.83
3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanedio...	1130833.33	1129333.33	1157166.67	1021500.00	1238500.00
3a,7a,12b-Trihydroxy-5b-cholanoic acid	251816.67	272433.33	713300.00	213683.33	234150.00
3-Dechloroethylifosfamide_1	412000.00	413333.33	420333.33	433500.00	417333.33
3-Dechloroethylifosfamide_2	709000.00	277316.67	688150.00	236733.33	451666.67
3-Dechloroethylifosfamide_3	103900.00	96733.33	84166.67	112133.33	85750.00
3-Dehydroquinate	162050.00	107350.00	235466.67	116216.67	131033.33
3-Ethylpyridine	56166.67	154166.67	41400.00	57333.33	35550.00
3-Fumarylpyruvate	515666.67	176550.00	344283.33	245500.00	299833.33
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	37450000.00	37000000.00	36883333.33	38700000.00	36200000.00
3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid	1100833.33	697000.00	931500.00	692333.33	785833.33
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide_1	1060333.33	933666.67	988333.33	973666.67	1064666.67
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide_2	611500.00	619666.67	611166.67	612833.33	614833.33
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide_3	373833.33	422333.33	334000.00	370833.33	304000.00
3-Hydroxyanthranilic acid	303666.67	313666.67	318500.00	321833.33	306000.00
3-Hydroxycapric acid_1	960833.33	905500.00	896333.33	888666.67	882500.00
3-Hydroxycapric acid_2	700000.00	699333.33	713833.33	749666.67	748666.67
3-Hydroxycapric acid_3	676500.00	712333.33	831333.33	503500.00	660166.67
3-Hydroxydodecanoic acid	539333.33	329000.00	293333.33	390666.67	489333.33
3-Hydroxyisoheptanoic acid_1	694500.00	696666.67	697166.67	629166.67	634333.33
3-Hydroxyisoheptanoic acid_2	444666.67	601833.33	587833.33	603166.67	552333.33
(�)-3-Hydroxynonanoic acid_1	1206666.67	1268333.33	1221666.67	1231666.67	1268333.33
(�)-3-Hydroxynonanoic acid_2	521333.33	509166.67	527333.33	519833.33	542333.33
3-Hydroxynonyl acetate_1	1670000.00	1345000.00	1576666.67	1198333.33	1520000.00
3-Hydroxynonyl acetate_2	606166.67	514166.67	583833.33	582666.67	523500.00
3-keto-Digoxigenin	326500.00	100500.00	303950.00	104550.00	69458.33
3-Mercaptolactate-cysteine disulfide	193500.00	179433.33	213450.00	104050.00	1616600.00
3-Methoxybenzenepropanoic acid_1	466166.67	471500.00	470833.33	462500.00	468000.00
3-Methoxybenzenepropanoic acid_2	272666.67	268333.33	270333.33	269333.33	266666.67
3-Methoxybenzenepropanoic acid_3	202416.67	132550.00	148166.67	144450.00	150166.67
3-Methylcrotonylglycine	44900.00	76483.33	47250.00	49776.67	176233.33
3-Methyluric acid	152216.67	91250.00	115016.67	129700.00	138716.67
4-[2,2^-Bithiophen-5-yl]-3-butyn-1-ol	29855.00	21333.33	135256.67	59633.33	36433.33
4^,5-Dihydroxy-7-methoxy-6-methylflavone_1	-	669.00	1520000.00	687.00	-
4^,5-Dihydroxy-7-methoxy-6-methylflavone_2	5238.33	5478.33	183686.67	4051.67	4973.33
4-Chloro-3,5-dimethoxybenzaldehyde	163216.67	32010.00	152066.67	30756.67	79480.00
4-Hydroxy-2-oxoglutaric acid	317166.67	146133.33	218050.00	197916.67	251166.67
4-Hydroxybenzoic acid_1	413000.00	232666.67	604000.00	378833.33	495500.00
4-Hydroxybenzoic acid_2	326500.00	267666.67	258000.00	248000.00	244833.33
4-Hydroxydiphenylamine	225666.67	95816.67	154566.67	95900.00	110316.67
4-Hydroxyphenylpyruvic acid	1233.00	1679.50	112812.17	1146.00	1896.67
4-Hydroxyproline	116433.33	67476.67	116773.33	40421.67	141583.33
4-Methoxycinnamic acid	2468.33	2793.33	116490.67	3045.83	1825.00
4-Nitrophenol	3781666.67	3823333.33	3876666.67	3851666.67	3763333.33
5,6-Epoxy-8,11,14-eicosatrienoic acid	2421666.67	731666.67	2288666.67	793166.67	556500.00
5-Acetylamino-6-amino-3-methyluracil	9988.33	13032.50	132885.00	11645.00	5018.00
5-Acetylamino-6-formylamino-3-methyluracil	1415666.67	580083.33	1504183.33	675266.67	944666.67
5-Chloro-6-methoxy-2(3H)-benzoxazolone	367666.67	366833.33	392500.00	418166.67	350166.67
5-Ethynyl-5^-(1-propynyl)-2,2^-bithiophene	475333.33	423900.00	640683.33	375085.00	465033.33
5-Methylthioribose 1-phosphate_1	187783.33	170766.67	236983.33	159800.00	143866.67
5-Methylthioribose 1-phosphate_2	2308.33	2120.00	396661.67	2453.50	2325.00
5-Sulfoxymethylfurfural	17288.00	29989.67	19414.00	7250.00	247118.00
6-Keto-prostaglandin F1a	467600.00	251400.00	388133.33	276500.00	626000.00
7-Hydroxyoctanoic acid_1	489833.33	493333.33	485833.33	426166.67	516500.00
7-Hydroxyoctanoic acid_2	425000.00	429333.33	411833.33	370000.00	418500.00
7-Hydroxyoctanoic acid_3	140616.67	122116.67	113800.00	155766.67	129266.67
7-Hydroxyticlopidine	152250.00	92675.67	445926.00	172366.67	172433.33
8-iso-15-keto-PGE2	147151.67	2426.83	2916.17	8616.17	3894.50
9,12,13-TriHOME_1	486666.67	480666.67	469833.33	471333.33	480833.33
9,12,13-TriHOME_2	818500.00	775166.67	775666.67	764666.67	772333.33
9,12,13-TriHOME_3	213833.33	82000.00	117933.33	66700.00	98416.67
Allantoin	1610000.00	1359500.00	2054333.33	866333.33	2741833.33
Alpha-CEHC	863500.00	844666.67	846000.00	840833.33	848333.33
alpha-Fluoro-beta-alanine	94900.00	69000.00	54700.00	154983.33	83216.67
Alpha-ketoisovaleric acid	309166.67	174483.33	442500.00	220383.33	274066.67
Aminoparathion	266333.33	272133.33	218133.33	142300.00	1350233.33
Ammonium lactate	96183.33	74200.00	112166.67	124550.00	75083.33
Ammonium peroxydisulfate	965000.00	1054333.33	1392666.67	1460166.67	1067833.33
Angelicin_1	1072000.00	1013500.00	965833.33	985833.33	970833.33
Angelicin_2	582833.33	265366.67	482516.67	300250.00	363183.33
Aprobarbital	459724.67	1064815.00	246690.00	891023.33	866648.33
Arabinonic acid	424000.00	422500.00	327333.33	375333.33	425333.33
Arachidonic acid	115470.00	17090.00	483486.00	17538.33	37931.67
Arecoline	10931.67	8206.83	145258.00	28476.00	13316.67
Arginyl-Histidine	405000.00	385333.33	469000.00	364333.33	387666.67
Ascorbic acid_1	112983.33	117566.67	218633.33	82166.67	207750.00
Ascorbic acid_2	45791.67	92121.67	634420.00	48513.33	91481.67
Azelaic acid	2453333.33	2266666.67	3353333.33	2195000.00	2581666.67
Bentoquatam	391500.00	254833.33	325166.67	276666.67	298333.33
Benzoic acid	1666333.33	1890000.00	2071666.67	1776666.67	1770000.00
Bergaptol	1203000.00	644500.00	1365833.33	363383.33	3012841.67
Beta-Citryl-L-glutamic acid	12715000.00	11791666.67	12221666.67	11288333.33	8731666.67
Bretylium	704.00	742.33	593787.33	623.00	775.50
Bromazepam	3675000.00	2036166.67	3899000.00	2691333.33	3665000.00
Bromobenzene-2,3-dihydrodiol	22350000.00	22466666.67	22283333.33	22433333.33	22066666.67
Bromomethane	515950.00	460666.67	499833.33	292166.67	391950.00
Brompheniramine	424000.00	426500.00	431666.67	415333.33	414333.33
Cadmium	476166.67	476000.00	470500.00	447666.67	486333.33
Calcium Gluceptate	125320.00	182366.33	427725.00	331056.67	119990.00
Canrenone	2626666.67	2676666.67	2583333.33	2771666.67	2630000.00
Capric acid	2335000.00	2321666.67	2318333.33	2343333.33	2335000.00
Carbenicillin	3728333.33	1528166.67	2073833.33	899333.33	2531333.33
Chloral hydrate	7516666.67	7450000.00	7346666.67	6998333.33	7481666.67
Cholesterol sulfate	667000.00	163816.67	739800.00	127700.00	533383.33
Chorismate	708.00	662.50	208015.75	858.00	735.67
cis-2-Methylaconitate	161316.67	185000.00	185333.33	218666.67	176166.67
cis-3-Chloroallyl aldehyde	60066.67	100783.33	334533.33	103233.33	74700.00
cis-Aconitic acid	138775.00	116258.33	173950.00	95998.33	124595.00
Citramalic acid	3728333.33	4078333.33	3129333.33	2701666.67	4620000.00
Citric acid	5601666.67	5106666.67	6535000.00	4990000.00	3988333.33
Citrulline	319550.00	237150.00	432778.33	127100.00	174900.00
Clavulanate	88566.67	73633.33	149266.67	81616.67	70883.33
clofarabind-5^-monophosphate	33233.33	27376.67	37573.33	14136.67	148146.67
Creatine	1189833.33	769500.00	1179666.67	810166.67	930000.00
Creatine-D3	870000.00	834500.00	802166.67	854500.00	817000.00
Curcumin II	467500.00	427666.67	530500.00	564833.33	422666.67
Cyanidin-3-galactoside	323033.33	345220.00	2540985.00	650457.50	368515.00
cyclic GMP-AMP	439666.67	430000.00	415333.33	422833.33	424000.00
Cytidine	251916.67	106683.33	220583.33	117136.67	162766.67
Cytokinin B	4558333.33	4516666.67	4500000.00	4545000.00	4511666.67
Dacarbazine_1	2380000.00	2406666.67	2403333.33	2408333.33	2446666.67
Dacarbazine_2	323000.00	985500.00	321000.00	318666.67	1013166.67
dADP	321166.67	266783.33	301133.33	283166.67	207700.00
Daucic acid_1	384666.67	207450.00	224166.67	216283.33	246633.33
Daucic acid_2	115350.00	126200.00	157583.33	107366.67	88166.67
Decanoylcarnitine	446500.00	433000.00	415333.33	433500.00	410500.00
Decitabine	1801333.33	1591016.67	4373650.00	1930000.00	2224166.67
Deoxycholic acid glycine conjugate	76966.67	68520.00	220123.33	28601.67	67630.00
Deoxypyridinoline	1090.00	-	-	866000.00	958.00
Deoxyribose 5-phosphate	163000000.00	163000000.00	162166666.67	159166666.67	160333333.33
Desacetyl-nitazoxanide	1793333.33	1781666.67	1778333.33	1781666.67	1763333.33
D-Glucose	1690833.33	534550.00	1930050.00	685833.33	1109000.00
D-Glyceraldehyde 3-phosphate	1930000.00	1830000.00	1755000.00	1903333.33	1761666.67
Dibenzyl disulfide	121798.33	42001.67	242480.00	67008.00	39228.33
Diclofenac	428166.67	273900.00	224316.67	301781.67	395500.00
Diethylcarbamazine N-oxide	31293.33	48322.50	295270.00	35787.40	46468.33
Diethylphosphate	79328.33	235685.00	25671.67	200626.67	174425.00
Diethylthiophosphate	1831.67	1081.83	4217502.00	1211.67	1050.00
Diflunisal	126266.67	37083.33	41066.67	52633.33	55483.33
Dihydrolipoate	1284666.67	421166.67	1222350.00	454116.67	1010000.00
Dillapional	805.00	2006.40	233902.50	975.00	883.50
Dimethyl tetrasulfide	11411666.67	11483333.33	10096666.67	13115000.00	10913333.33
Diphenyl disulfide	11804.17	11555.67	18707.67	6020.00	113286.00
Dipropyl trisulfide	5106.67	4013.33	159548.83	3601.67	4788.33
Dodecanedioic acid_1	406333.33	402000.00	435166.67	332666.67	556500.00
Dodecanedioic acid_2	172000.00	172833.33	169000.00	166000.00	172333.33
Dopamine	350583.33	204536.67	815152.83	320881.67	380283.33
Droxidopa	64166.67	38276.00	448602.00	54997.83	76275.00
Ecabet_1	1480833.33	1139666.67	1484000.00	1763333.33	1494000.00
Ecabet_2	1396333.33	1951666.67	1263333.33	1826166.67	1403500.00
Ellagic acid	5058.75	45767.00	461454.50	21692.25	45780.67
Emtricitabine	971333.33	919000.00	938833.33	461666.67	4106833.33
Epicatechin_1	1621166.67	1074666.67	1254500.00	922166.67	1299000.00
Epicatechin_2	15225.00	16383.33	66673.33	21400.00	21416.67
Epicatechin_3	26270.00	31938.33	55991.67	25660.00	12320.00
Ergothioneine	5851.67	11093.60	50252.50	23978.00	8675.00
Ethylphosphate	220183.33	87783.33	109296.67	153664.00	12420.00
Fexofenadine	367500.00	82166.67	381533.33	131400.00	176633.33
Flusilazole	178316.67	79415.00	479499.17	122998.50	105566.67
Fospropofol_1	-	-	2130000.00	593.50	-
Fospropofol_2	899.00	-	261000.00	-	-
Fumaric acid_1	673500.00	443333.33	518333.33	534000.00	586666.67
Fumaric acid_2	338500.00	206833.33	234333.33	249483.33	268166.67
Galactitol	8320000.00	7236666.67	18696666.67	8998333.33	9901666.67
Galactonic acid	479933.33	318166.67	586633.33	632616.67	799300.00
Gallium nitrate	13272.50	12387.50	205687.00	632670.00	155210.00
Garcinone B	42300.00	35270.00	180757.20	56879.00	27911.67
Genipinic acid	6921.67	2083.33	1055303.17	5311.67	1068.67
Gentisic acid_1	16203.33	6075.00	108995.00	7098.33	14991.67
Gentisic acid_2	9166.67	9043.33	30930.00	7300.00	104293.33
Gingerol_1	4165000.00	4180000.00	4185000.00	4168333.33	4161666.67
Gingerol_2	2651666.67	2630000.00	2623333.33	2616666.67	2668333.33
Gingerol_3	1720000.00	1720000.00	1663333.33	1635000.00	1646666.67
Gingerol_4	913833.33	1040666.67	676666.67	1510000.00	1265166.67
Glutaconic acid_1	259766.67	115433.33	89548.33	144266.67	75650.00
Glutaconic acid_2	218166.67	151550.00	315915.00	159566.67	186666.67
Glutaconic acid_3	77650.00	185700.00	209333.33	107416.67	171716.67
Glutaconic acid_4	70916.67	160416.67	120433.33	72051.67	121050.00
Glutaconic acid_5	137218.33	103483.33	154250.00	101371.67	118350.00
Glyceric acid	294333.33	162733.33	212700.00	172200.00	187750.00
Glycocholic acid	235600.00	227050.00	840916.67	106438.33	245900.00
Gravelliferone	10771666.67	10471666.67	10645000.00	12500000.00	11350000.00
Hamamelitannin_1	687.67	51319.50	4020000.00	2126.00	5900.00
Hamamelitannin_2	-	3094.50	293000.00	-	414.00
Hippuric acid	6033333.33	5681666.67	5898333.33	2870833.33	29641666.67
Homogentisic acid	9176.67	11391.67	150186.00	8370.00	11661.67
Homolanthionine_1	713.00	721.50	197448.00	631.40	632.20
Homolanthionine_2	-	-	1110000.00	-	-
Homovanillic acid	1717.83	1317.00	155709.00	1732.17	1350.00
Homoveratric acid_1	81135.00	1653.33	8318.33	2751.50	2820.00
Homoveratric acid_2	1960.00	6802.67	499650.50	25388.33	3810.33
Humulinic acid A	5525000.00	4941666.67	5075000.00	5225000.00	5648333.33
Hypoxanthine_1	8448333.33	10391666.67	10826666.67	8023333.33	8180000.00
Hypoxanthine_2	2848833.33	2185833.33	3160000.00	3704166.67	2905000.00
I(-)	1566983.33	67416.67	458323.33	547683.33	704021.67
Imidazole acetol-phosphate_1	595666.67	279116.67	326383.33	238683.33	309666.67
Imidazole acetol-phosphate_2	64046.67	52810.00	92715.00	46460.00	57708.33
Iminoaspartic acid_1	709000.00	734500.00	1044500.00	1001666.67	1255833.33
Iminoaspartic acid_2	821333.33	848500.00	1069500.00	1042833.33	942166.67
Imiquimod	605000.00	599666.67	621500.00	593833.33	613166.67
Indolelactic acid	72566.67	57715.00	53703.33	35153.33	504231.67
Indoxyl sulfate	137266.67	108410.00	103891.67	80923.33	740313.33
Iodotyrosine	109066.67	79958.33	154799.17	126385.00	186016.67
Isoacitretin_1	18733333.33	17266666.67	18278333.33	15428333.33	15773333.33
Isoacitretin_2	18100000.00	18466666.67	16783333.33	20183333.33	18783333.33
Isoplumbagin	146500.00	121173.33	422320.00	123376.67	82400.00
Isosakuranin	202000.00	183400.00	203166.67	246333.33	235666.67
Isosyringinoside	760833.33	689666.67	942500.00	1039000.00	1014166.67
Isovitexin 2^^-O-glucoside	181200.00	129125.00	167360.00	228320.00	313800.00
KB 2	1198.75	-	-	625424.50	1150.00
Kinetin	65983333.33	39873333.33	124361666.67	53361666.67	67533333.33
Laccarin	3816666.67	4166666.67	3801666.67	3775000.00	3891666.67
Lamivudine-monophosphate	208166.67	198000.00	194333.33	89916.67	853666.67
L-Cystine	122850.00	83373.33	133900.00	82916.67	74710.00
L-Dopa	4500000.00	2707333.33	9074666.67	3709500.00	4683333.33
L-Glutamic acid	4530000.00	2137000.00	3495166.67	2368666.67	2272666.67
L-Glutamine	1374666.67	1102500.00	1424666.67	886833.33	862666.67
Lipoyllysine	392000.00	350000.00	350166.67	368166.67	403333.33
Liqcoumarin	35350000.00	28978333.33	56470000.00	34430000.00	39233333.33
Liquiritin	14504.83	19561.67	23608.83	6454.00	210106.00
L-Kynurenine	82266.67	48515.00	192681.67	68725.00	96000.00
L-Lactic acid	16100000.00	10535000.00	14050000.00	11718333.33	12410000.00
L-Malic acid	7266666.67	5713333.33	5600000.00	6593333.33	6053333.33
Lomustine	25121.67	52168.33	166506.67	35311.67	10891.67
L-Tyrosine	186383.33	77558.33	207333.33	116866.67	171283.33
Lubiprostone	2111.25	1330.00	803.00	1555467.50	3584.00
Lucidenic acid G	100783.33	109006.67	309991.67	77890.00	91915.00
LysoPC(15:0)	111633.33	55166.67	127573.33	45806.67	76266.67
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))	294883.33	49783.33	266701.67	81216.67	194750.00
Melibiose	26556.67	23169.33	114226.33	26050.83	19130.00
Metaxalone	62183.33	83436.67	72728.33	42482.00	682095.00
Methimazole	345666.67	291166.67	245500.00	274500.00	208350.00
Methoxsalen	18768333.33	8925000.00	17696666.67	8568333.33	12618333.33
Methyl 1-(1-propenylthio)propyl disulfide_1	59006.33	274900.00	164066.83	58630.17	305823.17
Methyl 1-(1-propenylthio)propyl disulfide_2	157283.33	147150.00	243633.33	80200.00	318083.33
Methyl (9Z)-10^-oxo-6,10^-diapo-6-carotenoate	23283333.33	22566666.67	23216666.67	24983333.33	23916666.67
Methylmalonic acid	5738333.33	3111666.67	4318333.33	3616666.67	3800000.00
Metyrosine	12066666.67	12133333.33	12183333.33	12050000.00	12266666.67
Mevalonic acid-5P	404000.00	394000.00	398000.00	401166.67	400500.00
MG(0:0/15:0/0:0)_1	375666.67	380166.67	384333.33	372500.00	373833.33
MG(0:0/15:0/0:0)_2	338833.33	383500.00	392500.00	370666.67	382000.00
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_1	801450.00	617708.33	676953.33	670783.33	558478.33
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_2	417048.33	458653.33	215155.00	169006.67	463061.67
Midazolam	19717.67	16812.00	7461.67	10985.20	141474.00
Miglitol	7893333.33	7441666.67	7211666.67	7433333.33	7565000.00
Monoisobutyl phthalic acid	241000.00	216833.33	559166.67	213833.33	229000.00
N2-Succinyl-L-glutamic acid 5-semialdehyde	700666.67	455066.67	711380.00	549983.33	833333.33
N-Acetylcystathionine	196383.33	132033.33	94841.67	217118.00	23567.50
N-Acetyl-L-aspartic acid	217000.00	156550.00	1040350.00	211133.33	190850.00
N-Acetylvanilalanine	42100.00	36246.67	52048.50	12376.17	195555.00
Nalidixic Acid	13653.33	20854.00	10818.83	5896.20	255878.00
N-Decanoylglycine	398666.67	366000.00	479833.33	344500.00	355333.33
N-Glycolylneuraminic acid	53250.00	100136.67	63223.33	96824.00	54750.00
N-Heptanoylglycine	672166.67	545666.67	547166.67	536500.00	548000.00
Norepinephrine_1	81466.67	82017.33	973243.33	155695.00	67810.00
Norepinephrine_2	537000.00	365933.33	1824700.00	398766.67	412183.33
Norfuraneol	188683.33	36750.00	244416.67	100416.67	94083.33
N-(p-Hydroxyphenethyl)actinidine	439000.00	443333.33	442666.67	444333.33	438333.33
N-Undecanoylglycine_1	4133333.33	4005000.00	4765000.00	3836666.67	3945000.00
N-Undecanoylglycine_2	974666.67	932000.00	910500.00	864500.00	865000.00
O-Demethylfonsecin	10533.33	27247.50	151790.00	18966.00	8820.00
Oleic acid	173200.00	90128.33	138533.33	54650.00	83216.67
Oltipraz	2928333.33	2890000.00	2778333.33	3061666.67	2765000.00
O-methoxycatechol-O-sulphate	58683.33	57986.67	97183.33	31340.00	317446.67
O-Phospho-4-hydroxy-L-threonine	770500.00	778666.67	785166.67	774666.67	729166.67
Ophthalmic acid	100616.67	160550.00	92533.33	249750.00	290666.67
Oxalosuccinic acid	181516.67	165183.33	232616.67	105900.00	509838.33
Oxoglutaric acid	23650.00	22718.33	260033.33	47793.33	37628.33
Palmitic acid	328000.00	234233.33	304333.33	291166.67	332333.33
PC-M6	2580000.00	2288333.33	2045000.00	2261666.67	2123333.33
p-Cresol sulfate	4746666.67	4185000.00	5648333.33	2656000.00	12455666.67
P-Dichlorobenzene	1703333.33	1723333.33	1808333.33	1791666.67	1741666.67
Perfluorooctanoic acid_1	764333.33	765166.67	765000.00	749333.33	774500.00
Perfluorooctanoic acid_2	670666.67	771333.33	771166.67	664166.67	778333.33
Phenol sulphate	393500.00	331200.00	420666.67	133683.33	1595948.33
Phenylacetylglycine	1606666.67	1678000.00	1375500.00	875666.67	8315833.33
Phosphoramide mustard	803833.33	542833.33	695333.33	609666.67	628166.67
Phosphoric acid	49416666.67	48700000.00	43166666.67	56266666.67	46583333.33
Phthalic acid	1960000.00	2018333.33	3253333.33	1941666.67	1788333.33
p-Hydroxyphenylacetic acid_1	942516.67	545000.00	2696900.00	4243416.67	3642066.67
p-Hydroxyphenylacetic acid_2	370333.33	402500.00	545833.33	437000.00	375000.00
Potassium 2-(1^-ethoxy) ethoxypropanoate	66850.00	48265.00	287146.67	74851.67	51950.00
Propyl 1-(propylsulfinyl)propyl disulfide	294833.33	364000.00	299500.00	313000.00	323000.00
Prostaglandin F2a_1	780666.67	188016.67	294183.33	378050.00	190166.67
Prostaglandin F2a_2	483333.33	314333.33	250966.67	28184766.67	463833.33
Pseudoecgonine	318166.67	312000.00	406000.00	117500.00	1505333.33
Pyridoxal	31918.83	30331.67	665725.83	29108.83	30081.17
Pyrocatechol sulfate	577166.67	555833.33	688666.67	259100.00	2651150.00
Pyroglutamic acid_1	2261666.67	1700166.67	1561666.67	1803166.67	1373666.67
Pyroglutamic acid_2	272333.33	236466.67	529666.67	217500.00	298783.33
Quinolinic acid	87166.67	84200.00	137352.33	91275.00	85675.00
(R)-2-Benzylsuccinate	5758.83	7020.00	68990.00	4546.67	4251.67
Remoxipride	460500.00	435000.00	461166.67	448333.33	437333.33
Ribitol	27090.00	10766.00	196678.00	33675.00	11326.67
Ribothymidine_1	333666.67	332833.33	332333.33	323666.67	329833.33
Ribothymidine_2	16803.33	22360.67	92176.67	53231.20	27061.50
Riluzole	448833.33	323666.67	491666.67	336000.00	291166.67
Rishitin	17550000.00	17633333.33	17500000.00	17800000.00	17500000.00
Salicyluric acid	49600.00	58066.67	55758.33	22825.00	334088.33
Salsoline-1-carboxylate	29966.67	34498.33	44925.00	20024.80	176661.50
Sarmentosin	7513333.33	7233333.33	7141666.67	7331666.67	7416666.67
Sebacic acid	905166.67	828000.00	897666.67	833333.33	949000.00
Secoisolariciresinol_1	481833.33	486500.00	487000.00	485666.67	477000.00
Secoisolariciresinol_2	330000.00	316666.67	323000.00	324333.33	326833.33
Sertraline_1	1098666.67	660433.33	2387650.00	861650.00	1102666.67
Sertraline_2	88050.00	182148.33	91210.00	63401.67	93966.67
Sinalbin B	68133.33	70198.33	75833.33	28405.00	430063.33
(S)-Isowillardiine	286833.33	201200.00	290078.33	211916.67	210650.00
Stearic acid	322333.33	246700.00	306533.33	307833.33	312333.33
Succinic anhydride	175648.33	149651.67	284550.00	126531.67	190150.00
Sulfamethoxazole_1	223016.67	170410.00	733793.67	257570.00	327800.00
Sulfamethoxazole_2	22360.83	32426.67	317515.75	22196.20	12530.50
Sulfamethoxazole_3	179383.33	84593.33	134648.67	235678.67	245406.67
Sulfanilamide	1673333.33	1435166.67	2040000.00	1221000.00	1385166.67
Sulfaphenazole	271666.67	308333.33	297666.67	226316.67	298833.33
Sulfapyridine	199266.67	104683.33	228083.33	93653.33	180900.00
Sulfurous acid	300033.33	263583.33	284800.00	173750.00	229166.67
Taurine	1159500.00	1052500.00	1645833.33	765166.67	1011500.00
Taurocholic acid	75033.33	47415.00	233851.67	27063.40	63891.67
Tauroursodeoxycholic acid	43745.00	28670.00	115855.00	8316.67	30730.50
Tenofovir	649166.67	656000.00	641666.67	650666.67	634166.67
Tetraphyllin B_1	98866.67	39116.67	129046.67	35651.67	60650.00
Tetraphyllin B_2	4586.17	20490.00	62712.50	15903.75	16423.33
Thorium_1	58153.33	42433.33	136800.00	28158.33	248220.00
Thorium_2	23218.33	23754.67	32217.50	10921.00	234400.00
Tolcapone	41161.67	25840.00	210934.00	27390.00	84751.67
Topaquinone_1	826166.67	815833.33	813166.67	800166.67	817833.33
Topaquinone_2	534166.67	335266.67	1628665.00	340650.00	386500.00
Topaquinone_3	1070.00	1100.00	1810000.00	4440.00	857.00
Topiramate	76833.33	47623.33	86095.00	34323.33	167450.00
Torasemide	-	-	484000.00	-	707.00
Traumatic acid	313833.33	298500.00	326500.00	299500.00	335000.00
Undecanedioic acid	495833.33	416833.33	564500.00	417666.67	448333.33
Uracil	795666.67	126800.00	431866.67	214000.00	184866.67
Uric acid	3747000.00	2223833.33	4093833.33	1541000.00	2986666.67
Uridine_1	1891666.67	1227166.67	1449666.67	1037500.00	1525666.67
Uridine_2	86850.00	51500.00	137686.67	41140.00	126608.33
Urolithin B	796500.00	761500.00	761500.00	774833.33	754166.67
Ustiloxin C	661.00	962.00	-	456000.00	1900.00
Valerenic acid	1226666.67	1240000.00	1248333.33	1260000.00	1223333.33
Vanillactic acid	5528.67	1825.00	833196.67	4091.67	6895.00
Vanillylmandelic acid_1	140783.33	82033.33	264633.33	146783.33	135616.67
Vanillylmandelic acid_2	90600.00	52366.67	146406.67	98583.33	78350.00
Vanillylmandelic acid_3	772.67	865.83	79822.67	892.50	1347.50
Xanthine	6990000.00	3115000.00	3853333.33	2707666.67	3428333.33
Zafirlukast metabolite M5	66166.67	75416.67	137830.00	76940.00	34608.33
Zeranol	198333.33	189866.67	150816.67	404183.33	173266.67
(Z)-Resveratrol 3,4^-diglucoside	3240.00	775.67	-	919000.00	2995.00
Zymonic acid	3296666.67	2225000.00	2785000.00	2415000.00	2550000.00

Factors:

F1	Main factor (1 to 5):-
F2	Main factor (1 to 5):1
F3	Main factor (1 to 5):2
F4	Main factor (1 to 5):3
F5	Main factor (1 to 5):5