Clustering data with hclust algorithm for Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic Profiling (Study ST000899)

Reversed phase NEGATIVE ION MODE (Analysis AN001464)
MetaboliteStructureF1F2F3
ethyl glucuronideME2298130.1710.000.34
3-hydroxydecanoateME2297041.520.530.96
taurocholenate sulfateME2299301.530.560.91
3-hydroxymyristateME2297081.570.570.86
3-hydroxylaurateME2297071.570.530.89
adrenate (22:4n6)ME2297651.570.510.92
tetradecanedioateME2299341.620.331.04
thymol sulfateME2299361.600.341.07
3-hydroxyhexanoateME2297051.460.441.10
dihomo-linoleate (20:2n6)ME2297971.420.481.10
5-dodecenoate (12:1n7)ME2297421.530.480.99
myristoleate (14:1n5)ME2298631.530.441.03
10-heptadecenoate (17:1n7)ME2296661.510.451.04
palmitoleate (16:1n7)ME2298991.500.451.06
cortisoneME2297921.380.690.94
homocitrullineME2298391.420.670.93
epiandrosterone sulfateME2298111.370.760.87
citrateME2297901.320.760.92
1-arachidonoyl-GPI (20:4)ME2296431.290.750.96
etiocholanolone glucuronideME2298141.310.730.94
docosatrienoate (22:3n3)ME2298041.250.581.00
5,6-dihydrothymineME2297401.210.691.04
N-oleoyltaurineME2298811.210.651.05
docosapentaenoate (n6 DPA; 22:5n6)ME2298031.240.671.09
palmitate (16:0)ME2298971.270.641.09
3-methyl-2-oxobutyrateME2297151.250.691.06
4-methyl-2-oxopentanoateME2297371.250.691.05
alpha-hydroxyisocaproateME2297671.270.671.06
mead acid (20:3n9)ME2298591.270.671.05
16a-hydroxy DHEA 3-sulfateME2296751.300.681.01
bilirubin (Z,Z)ME2297791.290.671.04
isovalerateME2298501.280.691.03
oleate/vaccenate (18:1)ME2298911.330.531.13
docosahexaenoate (DHA; 22:6n3)ME2298011.380.511.11
margarate (17:0)ME2298581.360.541.10
16-hydroxypalmitateME2296741.290.581.12
eicosapentaenoate (EPA; 20:5n3)ME2298091.300.581.12
linoleate (18:2n6)ME2298541.310.561.13
N-acetylglycineME2298681.300.561.14
myristate (14:0)ME2298621.300.601.10
bilirubin (E,E)ME2297781.340.601.07
glycerolME2298221.320.601.08
5alpha-androstan-3beta,17alpha-diol disulfateME2297491.440.570.92
alpha-ketobutyrateME2297691.380.540.95
3-hydroxyoctanoateME2297091.440.531.02
docosapentaenoate (n3 DPA; 22:5n3)ME2298021.410.531.06
2^-deoxyuridineME2296781.360.561.05
2-aminobutyrateME2296801.360.621.02
cortisolME2297911.400.571.01
stearidonate (18:4n3)ME2299241.390.591.02
docosadienoate (22:2n6)ME2298001.250.531.22
dodecanedioateME2298051.220.481.30
3-hydroxysebacateME2297111.240.281.17
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)ME2297031.500.261.23
biliverdinME2297801.320.361.32
hexadecanedioateME2298371.440.351.21
eicosenoate (20:1)ME2298101.350.421.23
10-nonadecenoate (19:1n9)ME2296671.370.421.21
linolenate [alpha or gamma; (18:3n3 or 6)]ME2298551.380.421.19
octadecanedioateME2298901.080.471.43
sebacate (decanedioate)ME2299221.240.311.45
5alpha-androstan-3beta,17beta-diol monosulfate (2)ME2297511.320.920.74
I-urobilinogenME2298431.210.840.74
4-androsten-3beta,17beta-diol disulfate (1)ME2297281.211.060.73
eugenol sulfateME2298151.161.120.58
N-acetylcitrullineME2298660.781.261.05
17alpha-hydroxypregnenolone sulfateME2296770.821.210.98
1-methylxanthineME2296550.811.180.99
butyrylglycineME2297810.891.200.98
2-linoleoylglycerol (18:2)ME2296900.881.150.97
isobutyrylglycineME2298480.901.130.98
alpha-hydroxycaproateME2297661.001.080.93
pregnen-diol disulfateME2299120.991.070.94
2-methoxyacetaminophen sulfateME2296920.991.030.96
xanthosineME2299470.991.060.97
1-linoleoyl-GPA (18:2)ME2296500.951.060.99
eicosanodioateME2298080.911.081.01
1-linolenoylglycerol (18:3)ME2296490.931.110.96
1-dihomo-linolenylglycerol (20:3)ME2296450.931.090.98
1-linoleoylglycerol (18:2)ME2296520.931.090.99
2-methoxyacetaminophen glucuronideME2296910.860.971.08
dopamine sulfate (2)ME2298060.871.081.06
indolelactateME2298461.041.080.88
tricosenoate (23:1)ME2299381.091.060.86
2-hydroxy-3-methylvalerateME2296831.071.060.87
4-hydroxyphenylpyruvateME2297361.081.040.87
phenyllactate (PLA)ME2299051.111.100.79
1-palmitoyl-GPG (16:0)ME2296621.061.070.82
4-androsten-3beta,17beta-diol monosulfate (1)ME2297301.101.080.83
3-phenylpropionate (hydrocinnamate)ME2297190.831.130.81
tauroursodeoxycholateME2299330.841.180.80
2-hydroxydecanoateME2296850.921.240.85
pipecolateME2299080.931.230.85
2-hydroxyoctanoateME2296870.971.200.83
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)ME2297580.951.210.84
paraxanthineME2299020.911.160.90
cysteine s-sulfateME2297930.951.180.87
prolineME2299140.981.150.87
1-methylurateME2296541.041.210.76
1-oleoyl-GPI (18:1)ME2296581.041.120.84
4-androsten-3beta,17beta-diol monosulfate (2)ME2297311.011.180.82
S-adenosylhomocysteine (SAH)ME2299191.030.531.12
erucate (22:1n9)ME2298121.150.581.27
1-docosahexaenoylglycerol (22:6)ME2296471.220.641.14
15-methylpalmitateME2296731.220.601.18
linoleoyl ethanolamideME2298561.210.621.17
N-linoleoylglycineME2298801.120.591.15
13-methylmyristateME2296721.110.711.18
nonadecanoate (19:0)ME2298861.110.701.19
10-undecenoate (11:1n1)ME2296681.120.681.20
5alpha-androstan-3alpha,17beta-diol monosulfate (2)ME2297481.130.671.18
acisogaME2297631.140.611.20
stearate (18:0)ME2299231.170.661.17
17-methylstearateME2296761.150.651.21
N-palmitoylglycineME2298821.150.651.20
azelate (nonanedioate)ME2297751.060.631.31
suberate (octanedioate)ME2299251.030.601.35
cytidineME2297940.960.811.23
hypoxanthineME2298421.050.691.26
arachidate (20:0)ME2297721.000.751.25
5alpha-androstan-3alpha,17beta-diol disulfateME2297461.060.731.21
5-hydroxyhexanoateME2297431.020.731.20
4-androsten-3alpha,17alpha-diol monosulfate (2)ME2297260.880.951.21
N-formylphenylalanineME2298790.980.891.11
phosphoethanolamineME2299070.970.891.14
4-androsten-3alpha,17alpha-diol monosulfate (3)ME2297270.960.951.09
pregn steroid monosulfateME2299090.940.941.12
2-palmitoylglycerol (16:0)ME2296971.041.000.96
lactateME2298521.070.960.97
N-acetylphenylalanineME2298731.080.950.97
1-palmitoylglycerol (16:0)ME2296641.040.960.99
palmitic amideME2298981.050.970.98
1-oleoylglycerol (18:1)ME2296591.030.951.01
1-oleoyl-GPA (18:1)ME2296571.050.951.02
pregnenolone sulfateME2299130.951.011.04
inosineME2298471.000.961.04
phosphateME2299061.010.971.02
1-(1-enyl-stearoyl)-GPE (P-18:0)ME2296421.020.961.02
2-stearoyl-GPE (18:0)ME2296981.010.961.03
1-palmitoleoylglycerol (16:1)ME2296600.980.991.04
2-palmitoleoylglycerol (16:1)ME2296960.980.981.04
benzoateME2297761.000.991.00
N-acetyltryptophanME2298750.991.001.02
uracilME2299401.050.921.01
caprate (10:0)ME2297831.080.901.02
caproate (6:0)ME2297841.070.901.02
2-arachidonoylglycerol (20:4)ME2296821.130.910.96
2-methylcitrate/homocitrateME2296941.120.910.98
1-dihomo-linoleoylglycerol (20:2)ME2296461.110.930.96
aspartateME2297741.100.940.96
1-palmitoyl-GPA (16:0)ME2296611.100.930.98
caprylate (8:0)ME2297851.100.910.98
N-acetyltyrosineME2298761.130.880.98
6-oxopiperidine-2-carboxylic acidME2297571.120.871.01
N-acetylhistidineME2298691.100.891.01
oxalate (ethanedioate)ME2298941.110.891.00
guanosineME2298361.150.960.89
alpha-hydroxyisovalerateME2297681.190.950.87
dehydroisoandrosterone sulfate (DHEA-S)ME2297951.170.960.87
1,3-dimethylurateME2296391.130.920.91
21-hydroxypregnenolone disulfateME2296991.100.960.94
gamma-glutamylmethionineME2298191.100.970.92
N-acetyltaurineME2298741.100.980.92
gamma-glutamylisoleucineME2298181.150.801.05
uridineME2299421.140.791.07
palmitoyl ethanolamideME2299001.160.761.08
C-glycosyltryptophanME2297821.160.751.09
N-acetylmethionineME2298721.170.751.08
N6-carbamoylthreonyladenosineME2298841.150.771.08
2-hydroxystearateME2296891.140.771.09
malateME2298571.130.771.10
xanthineME2299461.160.731.11
1,5-anhydroglucitol (1,5-AG)ME2296401.150.721.13
9-hydroxystearateME2297611.150.721.12
2-hydroxypalmitateME2296881.150.731.12
glycocholenate sulfateME2298291.140.731.12
pantothenateME2299011.090.771.13
5-bromotryptophanME2297411.120.761.11
pseudouridineME2299171.120.761.12
5-oxoprolineME2297451.080.811.11
N-acetyl-beta-alanineME2298651.080.811.12
N6-succinyladenosineME2298851.110.801.06
5-methyluridine (ribothymidine)ME2297441.100.821.07
N-acetylisoleucineME2298701.110.831.06
N-acetylglutamineME2298671.020.911.06
DSGEGDFXAEGGGVRME2298071.030.861.11
thyroxineME2299371.070.871.06
2-oleoylglycerol (18:1)ME2296951.060.871.07
laurate (12:0)ME2298531.060.871.07
1-methylhistidineME2296531.220.731.04
vanillylmandelate (VMA)ME2299451.210.761.03
3-methyl-2-oxovalerateME2297161.200.751.05
O-sulfo-L-tyrosineME2298891.190.761.06
N6-acetyllysineME2298831.160.821.02
N-acetylleucineME2298711.180.811.02
N-acetylvalineME2298771.180.801.02
N-formylmethionineME2298781.190.791.03
pentadecanoate (15:0)ME2299031.180.781.04
gamma-glutamyltryptophanME2298201.190.771.01
urateME2299411.190.791.01
4-acetamidobutanoateME2297211.180.830.99
4-androsten-3beta,17beta-diol disulfate (2)ME2297291.170.830.99
andro steroid monosulfate (1)ME2297701.130.831.01
dihomo-linolenate (20:3n3 or n6)ME2297981.140.841.01
3b-hydroxy-5-cholenoic acidME2297201.210.740.91
2-aminoadipateME2296791.260.820.92
glycerophosphoinositolME2298231.240.830.93
3-(4-hydroxyphenyl)lactateME2297011.210.810.98
androsterone sulfateME2297711.230.810.96
S-methylcysteineME2299201.220.820.96
1-stearoyl-GPI (18:0)ME2296651.230.790.99
arachidonate (20:4n6)ME2297731.240.790.97
1-linoleoyl-GPI (18:2)ME2296511.250.800.96
aconitate [cis or trans]ME2297641.240.800.96
5alpha-androstan-3beta,17beta-diol disulfateME2297501.270.840.88
1,7-dimethylurateME2296411.230.860.88
theophyllineME2299351.250.860.87
5alpha-androstan-3alpha,17beta-diol monosulfate (1)ME2297471.210.900.87
methyl glucopyranoside (alpha + beta)ME2298601.190.870.88
3-methoxycatechol sulfate (2)ME2297131.230.911.02
1,2,3-benzenetriol sulfate (2)ME2296371.230.910.94
sulfateME2299271.190.860.95
gamma-glutamyltyrosineME2298211.170.870.96
1-arachidonylglycerol (20:4)ME2296441.170.880.95
1-palmitoyl-GPI (16:0)ME2296631.180.870.95
saccharinME2299211.600.910.38
glycolithocholate sulfateME2298341.420.940.58
cinnamoylglycineME2297891.540.840.51
4-hydroxychlorothalonilME2297331.610.800.60
ibuprofenME2298441.660.820.64
glycochenodeoxycholate glucuronide (2)ME2298261.410.340.35
umbelliferone sulfateME2299391.970.420.32
4-allylphenol sulfateME2297251.910.470.62
taurolithocholate 3-sulfateME2299321.750.540.47
pregnanolone/allopregnanolone sulfateME2299110.230.761.59
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)ME2297540.301.131.87
5alpha-pregnan-3(alpha or beta),20beta-diol disulfateME2297520.360.781.85
5alpha-pregnan-3beta,20beta-diol monosulfate (1)ME2297550.300.871.99
12-HETEME2296700.701.061.25
5alpha-pregnan-3beta,20alpha-diol disulfateME2297530.561.071.37
4-hydroxyhippurateME2297340.810.731.52
pregnanediol-3-glucuronideME2299100.560.871.63
methyl-4-hydroxybenzoate sulfateME2298611.370.111.60
propyl 4-hydroxybenzoate sulfateME2299161.270.081.32
9,10-DiHOMEME2297600.750.291.96
12,13-DiHOMEME2296690.810.461.74
13-HODE + 9-HODEME2296710.980.361.65
catechol sulfateME2297860.272.400.16
sucroseME2299260.152.430.30
gamma-CEHC glucuronideME2298170.971.01NA
omeprazoleME229893NA1.240.03
3-hydroxyhippurateME2297060.221.350.12
N-(2-furoyl)glycineME2298640.131.290.10
glycolithocholateME2298330.261.88NA
ursodeoxycholateME2299430.241.750.10
4-methylcatechol sulfateME2297380.271.940.36
3-hydroxypyridine sulfateME2297100.381.690.36
O-methylcatechol sulfateME2298880.421.780.31
acesulfameME2297620.762.200.24
glycodeoxycholateME2298300.761.970.32
glycocholateME2298280.421.890.69
glycoursodeoxycholateME2298350.671.720.52
hippurateME2298380.731.750.51
3-indoxyl sulfateME2297120.631.830.58
4-vinylphenol sulfateME2297390.641.800.54
beta-hydroxyisovalerateME2297770.651.830.52
6-hydroxyindole sulfateME2297560.571.940.53
glycochenodeoxycholateME2298240.621.870.50
p-cresol sulfateME2298950.611.910.48
deoxycholateME2297961.251.520.23
chenodeoxycholateME2297880.951.710.34
phenol sulfateME2299041.041.370.59
glycochenodeoxycholate glucuronide (1)ME2298250.901.470.43
gamma-CEHCME2298160.941.470.59
glycodeoxycholate sulfateME2298310.941.470.54
4-ethylphenylsulfateME2297320.531.510.91
glycohyocholateME2298320.461.381.01
isoeugenol sulfateME2298490.471.340.84
o-cresol sulfateME2298870.521.240.93
2-hydroxyacetaminophen sulfateME2296840.781.360.69
3-methylxanthineME2297180.821.390.75
3-methylhistidineME2297170.801.310.89
1,3,7-trimethylurateME2296380.741.340.80
1-myristoylglycerol (14:0)ME2296560.751.380.87
glycochenodeoxycholate sulfateME2298270.731.520.75
indoleacetateME2298450.731.540.73
taurocholateME2299290.691.430.75
taurodeoxycholateME2299310.671.470.72
taurochenodeoxycholateME2299280.771.540.57
7-methylurateME2297590.691.560.62
pyridoxateME2299180.701.630.68
isovalerylglycineME2298510.611.160.82
3-(N-acetyl-L-cystein-S-yl) acetaminophenME2297020.621.220.77
propionylglycineME2299150.671.190.74
3,7-dimethylurateME2297000.651.330.54
hydroquinone sulfateME2298410.581.300.61
2-aminophenol sulfateME2296810.331.140.71
3-methyl catechol sulfate (1)ME2297140.261.530.47
p-cresol-glucuronideME2298960.241.560.54
4-acetamidophenolME2297220.221.440.78
4-acetaminophen sulfateME2297240.291.460.72
4-acetamidophenylglucuronideME2297230.361.470.63
4-hydroxyphenylacetateME2297350.371.360.73
1-hydroxy-2-naphthalenecarboxylateME229648NA0.021.33
2-hydroxyhippurate (salicylurate)ME2296860.350.202.49
2-methoxyresorcinol sulfateME2296930.310.962.66

Factors:

F1Type:Control
F2Type:Crohn disease
F3Type:Ulcerative Colitis
Data matrix
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