Clustering data with hclust algorithm for (Study ST003655)

Reversed phase NEGATIVE ION MODE (Analysis AN006005)
MetaboliteStructureF1F2F3F4
3-DehydroquinateME9513171.080.910.640.64
3-EthylpyridineME9509551.080.950.650.63
2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidineME9518021.050.880.830.85
2-Methyl-3-hydroxybutyryl-CoAME9525641.020.970.930.93
2-Methyl-1-propanethiolME9509180.940.951.321.37
3,4-DihydroxymandelateME9512831.010.911.041.07
1-(5-Methyl-2-thienyl)-1-propanoneME9511251.020.960.930.97
3,4-DihydroxyphenylglycolME9513191.070.930.700.69
1,3-DithianeME9510021.010.960.991.00
3-(3,4-dihydroxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triolME9524201.011.140.820.81
1-Acetoxy-2-hydroxy-16-heptadecyn-4-oneME9518431.011.130.840.82
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,11-dihydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acidME9523420.990.971.061.09
1-nitrosonaphthaleneME9511361.051.070.640.65
2-BenzoxazololME9510571.040.900.900.90
1,4-IpomeadiolME9512160.840.822.111.95
1-OctanalME9510260.900.941.631.56
2-Isopropyl-3,5-dimethoxy-6-methylpyrazineME9513491.040.950.840.82
2-[(Isopropylthio)methyl]furanME9511331.070.970.660.65
2-Keto-6-acetamidocaproateME9513050.971.031.131.08
3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenoxy]oxane-2-carboxylic acidME9521391.060.870.820.82
3-Hydroxynonyl acetateME9513860.920.951.461.44
3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olideME9517430.911.101.351.46
3beta,7alpha-Dihydroxy-5-cholestenoateME9520851.001.360.620.63
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinolME9522730.961.470.730.75
3b,16a-Dihydroxyandrostenone sulfateME9520040.991.230.820.80
3-Hydroxy-2-methylpyridine-4,5-dicarboxylateME9513520.980.920.991.36
2,3-diene-Valproic acid-CoAME9525830.970.921.231.27
1,26-Hexacosanediol diferulateME9524681.001.001.000.97
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acidME9519980.970.911.281.23
1-HydroxyepiacoroneME9516450.951.181.121.06
2,5-Dimethyl-3-propylpyrazineME9511091.020.990.910.89
11,12-DimethoxydihydrokawainME9517251.041.170.630.62
3,3^^-Thiobispropanoic acidME9512501.100.850.600.58
1,11-Undecanedicarboxylic acidME9516070.820.822.202.03
{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acidME9515171.081.000.600.60
{[(2E)-3-phenylprop-2-en-1-yl]oxy}sulfonic acidME9514511.160.690.470.49
3,5-dihydroxy-4-(sulfooxy)benzoic acidME9516311.070.870.770.77
15-Acetyl-4-deoxynivalenolME9518991.010.941.011.02
2-AminonaphthaleneME9510790.951.041.251.21
[(1-{10-butanoyl-5,7-dihydroxy-8,8-dimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-4-yl}propan-2-yl)oxy]sulfonic acidME9521281.021.050.840.83
{2-hydroxy-5-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenyl}oxidanesulfonic acidME9524841.010.970.970.97
2-[(3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-3-hydroxybutanedioic acidME9521881.001.010.991.02
20-Carboxy-leukotriene B4ME9519570.910.801.651.71
3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-4,5-dihydroxybenzoic acidME9520451.031.020.820.83
2-Hydroxyacetaminophen sulfateME9516221.030.980.860.84
3D,7D,11D-Phytanic acidME9518061.010.980.960.94
[2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acidME9517210.980.811.281.27
3-Hydroxysuberic acidME9513210.860.951.861.68
3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acidME9523131.040.970.840.83
3b,17b-DihydroxyetiocholaneME9517280.991.021.041.02
2-(Methylthiomethyl)furanME9510221.030.990.850.89
3,4,5-trihydroxy-6-{3-hydroxy-4-[5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-2-yl]phenoxy}oxane-2-carboxylic acidME9523311.010.990.980.96
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acidME9515291.040.930.870.83
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dioneME9521310.981.021.061.17
3,3^^,5,5^^-Tetrahydroxy-6,7-methyleneoxy-4^^-methoxyflavone 3-glucuronideME9522061.010.920.991.03
3-ButenenitrileME9508881.021.020.920.86
10-Undecenyl acetateME9514471.021.020.910.87
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanolME9516631.010.980.990.95
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-olME9521020.981.300.780.82
2-Hydroxyestrone-1-S-glutathioneME9522991.011.020.920.91
3,4,5-trihydroxy-6-(2-hydroxyethoxy)oxane-2-carboxylic acidME9515751.000.991.021.00
3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acidME9516611.041.130.660.65
3-EicosyneME9516790.960.831.331.41
13-OxoODEME9517380.950.941.291.38
13S-hydroxyoctadecadienoic acidME9517450.890.981.541.71
10-Nitrolinoleic acidME9518501.031.020.810.84
10-UndecenalME9512011.040.980.830.80
1-Octen-3-yl glucosideME9517190.700.703.132.71
3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acidME9521921.031.000.830.83
2-Methylglutaric acidME9510910.950.951.351.31
(±)-2-MethylthiazolidineME9509451.041.020.780.76
19-Hydroxy-PGE2ME9519650.931.311.071.08
2,3,23-Triacetylsericic acidME9523511.001.120.870.86
2^^-deoxycytidine 3^^-monophosphateME9517701.020.960.930.94
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acidME9521181.070.860.780.77
2-(2,3,5-trihydroxy-4-methoxyphenyl)propanoic acidME9515181.020.960.940.92
{2-[5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acidME9521561.000.961.071.06
1,25-Dihydroxyvitamin D3-26,23-lactoneME9521050.800.882.351.98
3^^-Hydroxy-T2-triolME9520361.090.920.610.60
2-MethylerythritolME9510611.021.060.820.85
18alpha-Hydroxyglycyrrhetic acidME9521370.971.330.770.93
1-(Methylthio)propyl propyl disulfideME9513560.991.240.840.80
24,25-Dihydroxyvitamin DME9520721.041.150.660.67
[2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acidME9524810.980.991.111.12
3-[(3-Methylbutyl)nitrosoamino]-2-butanoneME9513020.941.011.321.26
10-Formyl-THFME9521321.020.980.930.93
3,4,5-trihydroxy-6-{[(2Z)-7-hydroxy-2-(phenylmethylidene)heptyl]oxy}oxane-2-carboxylic acidME9520271.050.900.840.81
1-Cyano-2-hydroxy-3-buteneME9509311.031.020.790.80
1-Hydroxy-3-methoxy-7-primeverosyloxyxanthoneME9522311.040.920.880.89
2-MethylfuranME9509041.010.931.150.93
19^^-HexanoyloxymytiloxanthinME9524330.931.051.291.32
2-Ethyl-1-hexanol sulfateME9514431.080.920.700.67
2-(2-Thienyl)furanME9512140.980.931.161.13
3,5,7-trihydroxy-2-(3-methoxyphenyl)-1λ⁴-chromen-1-yliumME9517001.050.820.940.95
12(13)Ep-9-KODEME9517961.031.180.650.66
3a,16b-DihydroxyandrostenoneME9517680.920.911.531.53
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucosideME9519411.020.960.920.93
1-Isothiocyanato-6-(methylthio)hexaneME9514231.030.990.860.85
(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside]ME9525471.030.950.910.91
3-Hexaprenyl-4,5-Dihydroxybenzoic acidME9522850.961.191.001.09
2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrioneME9516440.890.861.741.66
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-olME9518531.030.970.880.88
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acidME9522561.080.900.690.71
3-hydroxyundecanoyl carnitineME9519090.970.851.311.36
3-Hexaprenyl-4-hydroxybenzoic acidME9522531.001.220.780.80
1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphateME9524221.010.980.950.94
1,2-Diacylglycerol-LD-PI-poolME9509951.040.920.840.84
2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acidME9522931.021.000.880.93
15-Keto-13,14-dihydroprostaglandin A2ME9518951.080.870.700.73
2,5-Dimethyl-1H-pyrroleME9509281.040.990.810.75
3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acidME9520621.000.961.021.07
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acidME9523041.021.070.850.83
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acidME9518331.040.840.910.97
1,3-Dimethyluric acidME9513461.070.910.700.73
1,4^^-Bipiperidine-1^^-carboxylic acidME9514460.991.041.051.03
14,16-NonacosanedioneME9520980.991.190.850.89
2-Hydroxy-22-methyltetracosanoic acidME9520380.961.710.480.48
(3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrolME9521090.981.690.390.40
1,2,3,4-Tetrahydro-2-methyl-b-carbolineME9513000.890.861.801.65
1-(2,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-oneME9516670.960.931.261.32
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidineME9514001.011.000.910.95
2-Propene-1-thiolME9508961.041.040.740.80
(2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrolME9513980.900.911.651.56
2-Decaprenyl-6-methoxyphenolME9525101.020.970.900.91
1-(1-Propenylthio)propyl propyl disulfideME9514861.030.960.880.90
(2S,4S)-MonatinME9517231.011.000.960.95
3,4-DHPEA-EAME9520351.030.970.870.87
2,6-Dimethoxy-4-propylphenolME9513481.080.890.670.65
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentolME9521010.971.720.430.43
1-(6Z,9Z,12Z-octadecatrienoyl)-glycero-3-phosphateME9520840.941.810.520.51
24,25-DiacetylvulgarosideME9521840.981.100.991.04
2,4-DimethylthiazoleME9509701.060.820.880.89
24-HydroxycholesterolME9520510.951.460.820.81
2-Hydroxy-2,4-pentadienoic acidME9509751.030.960.900.88
2-Amino-3-carboxymuconic acid semialdehydeME9512891.030.940.890.89
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-hydroxy-3-[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-3-methylbutan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acidME9523570.950.911.311.42
2^^-DeoxysepiapterinME9514950.990.961.101.11
2-Dodecylbenzenesulfonic acidME9518521.030.960.900.91
(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacroleinME9515451.041.000.810.82
1-MethoxyspirobrassininME9516821.030.990.870.83
3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acidME9521411.050.870.840.84
22-Acetylpriverogenin BME9521770.991.470.580.58
3-Hydroxydodecanedioic acidME9516210.640.633.692.81
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acidME9515861.021.250.650.65
2-hydroxymexiletineME9513390.991.021.071.05
2,4,6,8-TridecatetrayneME9512091.030.950.920.87
2,4-Dihydroxyacetophenone 5-sulfateME9515421.080.900.660.66
2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-1λ⁴-chromen-1-yliumME9520401.070.840.770.77
2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triolME9522260.990.901.151.13
1-Methyl-1,3-cyclohexadieneME9509261.041.000.810.80
2,3-bis(Acetyloxy)propyl icosanoateME9521300.971.650.530.54
2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateME9525191.040.960.840.83
[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acidME9518911.000.951.061.03
2^^-C-Methylmyricetin 3-rhamnoside 5^^-gallateME9523501.011.000.920.94
1-Methoxy-1H-indole-3-acetonitrileME9512970.881.151.561.41
1-Pentanesulfenothioic acidME9510581.061.020.700.63
3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acidME9515161.081.000.600.60
1-LinoleoylglycerophosphocholineME9522040.931.081.261.32
3^^-(2^^^^,3^^^^,4^^^^,6^^^^-Tetrakisgalloylglucosyl)-phloroacetophenoneME9526101.010.980.920.97
2-HydroxyethanesulfonateME9510141.000.841.221.14
1-Isothiocyanato-4-phenylbutaneME9513260.960.941.251.26
2-PiperidinoneME9509351.011.010.990.95
2-Undecyl-4(1H)-quinolinone N-oxideME9518141.000.951.041.02
2(R)-hydroxydocosanoic acidME9519320.991.001.031.09
2-Phenylethyl beta-D-glucopyranosideME9516951.001.030.980.95
2-ThiophenemethanethiolME9510290.960.891.351.28
1-Methyl-3-(2-thiazolyl)-1H-indoleME9514521.070.830.800.80
1-ArachidonoylglycerophosphoinositolME9523390.730.712.702.79
2-(4-Methyl-5-thiazolyl)ethyl decanoateME9517491.010.970.960.97
17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trioneME9521290.971.101.021.12
2-MethylbutyrylglycineME9511470.970.951.231.19
2^^^^,3^^^^,6^^^^-Trigalloyliriflophenone 3-C-glucosideME9525591.010.970.971.00
2-(Methylthio)pyrazineME9510211.010.980.970.96
2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycinME9518461.010.941.031.03
3-MercaptolactateME9510011.010.960.991.00
3-(Acetyloxy)-2-hydroxypropyl octadecanoateME9520431.011.150.790.78
[2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenyl]oxidanesulfonic acidME9520301.011.030.910.90
2-methyl-3-(sulfooxy)propanoic acidME9512821.070.870.750.78
3-Hydroxy-3-methylglutaryl-CoAME9525961.030.980.880.88
3,3^^-Dithiobis[4,5-dihydro-2-methylfuran]ME9515271.040.960.840.80
3-Amino-1-methyl-5H-pyrido[4,3-b]indoleME9513601.061.020.670.66
3-Indolepropionic acidME9513140.941.171.181.08
(±)-2-Hydroxy-4-(methylthio)butanoic acidME9511050.970.881.251.30
3-Hydroxyanthranilic acidME9511261.020.960.930.97
2-Indolecarboxylic acidME9511591.001.030.951.01
3-Acetyl-2,7-naphthyridineME9512230.920.881.461.57
3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acidME9517141.060.950.730.74
2-(3-Carboxy-3-aminopropyl)-L-histidineME9516621.021.050.880.84
3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acidME9515521.030.980.860.85
3-(4-Methyl-3-pentenyl)thiopheneME9511911.021.050.840.82
(+)-2,3-Dihydro-3-methyl-1H-pyrroleME9509061.001.061.070.84
2,3-Dimethyl-2-cyclohexen-1-oneME9510110.810.852.222.07
13-Heptadecyn-1-olME9516471.010.980.990.95
1-(Isothiocyanatomethyl)-4-methoxybenzeneME9512611.090.820.690.70
1-StearoylglycerophosphocholineME9521930.951.410.860.86
3b,12a-Dihydroxy-5a-cholanoic acidME9520181.031.000.820.82
2-({[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acidME9519831.000.981.011.02
1,3,7-Trimethyluric acidME9514321.070.950.670.66
2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22,28-decaene-12,27,31,34-tetroneME9524311.030.950.910.88
[(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acidME9522911.000.981.011.02
3-(3,4,5-Trimethoxyphenyl)propanoic acidME9515881.120.860.500.50
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin CME9520920.971.500.640.65
1-PalmitoylglycerophosphoinositolME9522600.950.981.251.28
3-[3-(Sulfooxy)phenyl]propanoic acidME9516160.860.772.741.19
2-HydroxymethylclavamME9510781.021.030.880.88
1,7-DimethylguanosineME9517990.980.861.201.31
2-Methylcitric acidME9514051.030.970.850.88
(22Alpha)-hydroxy-5alpha-campestan-3-oneME9520731.051.160.550.56
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3,6-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-1,4-dien-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acidME9524701.000.981.041.01
3a,7a-Dihydroxycoprostanic acidME9520930.951.530.730.77
(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucosideME9519211.001.021.011.00
1-a,24R,25-Trihydroxyvitamin D2ME9521060.961.560.620.64
1-Acetoxy-2-hydroxy-16-heptadecen-4-oneME9518541.001.100.870.89
3,4-DiethylthiopheneME9510741.010.921.090.99
12-Ketodeoxycholic acidME9520160.991.110.930.94
3-Hydroxy-1-phenyl-1-eicosanoneME9520131.001.080.930.90
(20R)-Ginsenoside Rh2ME9523440.951.370.850.90
3,3-Dimethyl-1,2-dithiolaneME9510531.050.651.041.08
1-(sn-Glycero-3-phospho)-1D-myo-inositolME9518930.910.851.481.76
11-[(2R)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(sulfooxy)undecanoic acidME9523161.030.950.890.90
{2-hydroxy-5-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acidME9518281.070.890.720.74
2-Oxo-6-methylthiohexanoic acidME9512521.060.940.730.74
3,‚Äã4-‚ÄãDimethyl-‚Äã5-‚Äãpentyl-2-‚Äãfurantridecanoic acidME9519811.001.010.961.01
3-(3-Hydroxyphenyl)propanoic acidME9511901.050.940.840.77
3^^-Azido-3^^-deoxy-5^^- O-beta-D-glucopyranuronosylthymidineME9521041.011.010.920.91
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanoneME9512841.060.930.740.76
25-Hydroxyvitamin D2ME9520680.971.420.720.71
2-Methyl-4-heptanoneME9510760.991.090.940.95
3,4,5-Trimethoxycinnamic acidME9515761.040.920.870.81
3,4-Dihydroxyphenylglycol O-sulfateME9516321.020.920.990.98
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidineME9516991.041.000.770.77
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedioneME9511430.970.901.261.25
15-Oxo-lipoxin A4ME9519221.020.980.900.90
3^^-KetolactoseME9519041.050.930.790.80
2-DecarboxybetaninME9521541.020.980.910.90
3,3^^-Dihydroxy-4^^,5,7-trimethoxyflavanME9518830.930.891.431.52
1-IsothiocyanatobutaneME9509831.050.990.770.77
11-Hydroxyeicosatetraenoate glyceryl esterME9520230.930.831.441.62
1-(beta-D-Glucopyranosyloxy)-3-octanoneME9517790.920.941.501.50
1-Methylpyrrolo[1,2-a]pyrazineME9510451.021.030.870.85
2-(4-Methyl-5-thiazolyl)ethyl propionateME9513661.040.960.820.87
14,19-DihydroaspidospermatineME9519051.060.840.840.84
3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanolME9515701.000.971.071.01
3a,7a-Dihydroxy-5b-cholestaneME9520570.931.390.940.98
2-hydroxy-3-(2,4,5-trihydroxyphenyl)propanoic acidME9515591.031.010.840.83
3,4,5-Trimethoxyphenyl acetateME9515040.990.951.121.05
12alpha-HydroxyerosoneME9519611.020.920.930.98
1,2-Benzisothiazol-3(2H)-oneME9511101.040.910.840.89
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthaleneME9521741.010.990.950.95
(2E)-Butenoyl-CoAME9525321.010.980.970.98
3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acidME9519461.070.940.690.68
2,3-DimethylmaleateME9510821.040.970.820.80
2-Methyl-1-hydroxypropyl-ThPPME9521431.030.960.890.92
2-Methyl-1-methylthio-2-buteneME9509841.041.060.730.73
15(R)-hydroperoxy-EPEME9515780.960.901.241.38
16b-HydroxystanozololME9520001.070.860.780.77
3,5-Dimethyl-1,2,4-trithiolaneME9511141.011.000.960.95
3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,6,7-trihydroxy-2-(3-hydroxyphenyl)-1λ⁴-chromen-1-yliumME9521261.010.970.970.98
[3-(7-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acidME9518900.770.912.502.17
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-oneME9513931.001.001.001.02
1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanoneME9517170.980.981.151.06
15-dehydro-prostaglandin E1(1-)ME9519241.021.000.910.93
2-OxoglutaramateME9510861.040.970.820.81
1,3-DiisopropylbenzeneME9511691.010.901.061.08
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructoseME9517850.860.991.711.75
13-L-Hydroperoxylinoleic acidME9518050.971.110.961.13
1-PyrroliniumME9508901.040.980.830.82
3,7-DimethylquercetinME9518700.981.180.900.93
2-(4-Methyl-5-thiazolyl)ethyl butanoateME9514501.000.971.031.08
27-NorcholestanehexolME9521170.981.450.630.64
(2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyprop-2-enoic acidME9516711.001.011.030.97
(2Z,4^^Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-eneME9515611.040.960.840.81
2-MethylthiopheneME9509320.990.941.101.16
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazoleME9512200.990.991.081.04
(2^^E,4^^Z,7^^Z,8E)-Colnelenic acidME9517270.921.790.610.61
3^^-HydroxyhexobarbitalME9516411.060.900.780.75
2-Propenyl propyl disulfideME9510960.980.941.151.16
2-Quinolinecarboxylic acidME9512271.010.971.020.98
2,3,5-TrimethylfuranME9509600.950.891.421.30
2-TetradecanoneME9514481.011.000.920.92
2-ThiophenecarboxaldehydeME9509661.031.010.840.85
2-OxosuccinamateME9510370.990.961.280.95
2-Pentanamido-3-phenylpropanoic acidME9516300.960.931.361.25
2-oxoglutarate(2-)ME9510810.990.941.051.14
3^^-Hydroxy-e,e-caroten-3-oneME9522511.001.220.780.80
(-)-3,4,9-TrimethoxypterocarpanME9518071.021.030.870.86
3-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenolME9520751.020.921.000.99
2-{[hydroxy(4-methoxy-1-benzofuran-5-yl)methylidene]amino}acetic acidME9516271.041.030.760.77
2-(3-Phenylpropyl)pyridineME9513541.220.450.410.40
1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerolME9525011.031.030.830.83
12-Hydroxynevirapine glucuronideME9521191.050.890.860.85
1-StearoylglycerophosphoglycerolME9521680.991.080.951.05
2-FuranmethanethiolME9509741.040.970.830.80
3b,15b,17a-Trihydroxy-pregnenoneME9519200.951.141.121.12
1-Isothiocyanato-2-(methylthio)ethaneME9510491.031.060.760.75
1-Isothiocyanato-3-phenylpropaneME9512431.060.990.690.69
1-Phenyl-1-pentanoneME9511661.030.781.071.07
1-Propenyl 1-(1-propenylthio)propyl disulfideME9514781.040.950.840.83
1-(1-Methoxy-1-methylethyl)-4-methylbenzeneME9511791.070.690.960.91
11-MethylgerberinolME9520321.031.020.830.82

Factors:

F1condition:HS CRC
F2condition:HS CTRL
F3condition:S Bp serum
F4condition:S ctrl serum
Data matrix
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