Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001400)

Reversed phase NEGATIVE ION MODE (Analysis AN002341)

Metabolite	Structure	F1	F2
amoxicillin	ME320981	0.56	2.78
salicyluric glucuronide	ME321157	1.97	0.03
azelate (C9-DC)	ME320988	0.10	1.91
undecanedioate (C11-DC)	ME321183	0.07	1.86
8-hydroxyoctanoate	ME320973	0.29	1.23
glucuronide of C14H26O4 (1)	ME321038	0.37	1.42
3-hydroxyhexanoate	ME320924	1.21	0.79
N-acetylphenylalanine	ME321100	1.21	0.78
tauro-beta-muricholate	ME321164	1.19	0.79
androstenediol (3beta,17beta) disulfate (2)	ME320984	1.20	0.79
phenylacetate	ME321140	1.20	0.80
glycocholate	ME321045	1.20	0.80
eugenol sulfate	ME321021	1.20	0.80
1-carboxyethylvaline	ME320877	1.20	0.80
3-(4-hydroxyphenyl)lactate	ME320915	1.20	0.80
isovalerylglycine	ME321077	1.17	0.80
2-hydroxy-3-methylvalerate	ME320898	1.19	0.81
cortisone	ME321002	1.18	0.81
dehydroepiandrosterone sulfate (DHEA-S)	ME321003	1.18	0.82
glyco-beta-muricholate	ME321041	1.18	0.82
octadecadienedioate (C18:2-DC)	ME321126	1.22	0.77
octadecanedioate (C18-DC)	ME321127	1.23	0.77
N-formylphenylalanine	ME321108	1.23	0.77
hexadecenedioate (C16:1-DC)	ME321057	1.23	0.77
beta-hydroxyisovalerate	ME320991	1.23	0.77
glycerol	ME321039	1.23	0.77
3-methyl-2-oxobutyrate	ME320934	1.25	0.75
4-methyl-2-oxopentanoate	ME320952	1.24	0.76
androsterone sulfate	ME320985	1.20	0.76
Fibrinopeptide A (8-16)	ME321028	1.22	0.72
1-carboxyethylleucine	ME320874	1.22	0.75
2-aminoadipate	ME320895	1.22	0.74
N-acetyltyrosine	ME321103	1.19	0.89
N2,N5-diacetylornithine	ME321116	1.13	0.87
isobutyrylglycine	ME321072	1.13	0.87
myristoleate (14:1n5)	ME321090	1.13	0.87
hydroxy-CMPF	ME321064	1.14	0.86
glycolithocholate sulfate	ME321050	1.14	0.86
gamma-glutamylvaline	ME321035	1.14	0.86
docosadienoate (22:2n6)	ME321007	1.14	0.86
4-hydroxyphenylpyruvate	ME320951	1.14	0.86
benzoate	ME320989	1.14	0.86
N-acetyl-beta-alanine	ME321094	1.13	0.86
phenylacetylglutamate	ME321141	1.13	0.86
tetradecanedioate (C14-DC)	ME321175	1.16	0.83
4-hydroxycoumarin	ME320947	1.16	0.83
glycoursodeoxycholate	ME321051	1.16	0.83
phenylacetylglutamine	ME321142	1.15	0.84
valerate (5:0)	ME321186	1.15	0.84
glyco-alpha-muricholate	ME321040	1.14	0.85
N6-acetyllysine	ME321120	1.15	0.85
indolelactate	ME321068	1.15	0.85
3-hydroxydodecanedioate	ME320923	1.15	0.85
eicosenoate (20:1)	ME321019	1.15	0.85
3-acetylphenol sulfate	ME320918	1.04	0.98
3-methoxytyramine sulfate	ME320932	1.03	0.98
N6-succinyladenosine	ME321122	1.03	0.98
linoleate (18:2n6)	ME321079	1.02	0.97
perfluorooctanoate (PFOA)	ME321137	1.03	0.97
myristate (14:0)	ME321089	1.03	0.97
margarate (17:0)	ME321083	1.03	0.97
5-oxoproline	ME320965	1.03	0.97
4-hydroxyphenylacetate	ME320949	1.03	0.97
3-hydroxy-2-ethylpropionate	ME320921	1.03	0.97
3-hydroxydecanoate	ME320922	1.03	0.97
phenol sulfate	ME321139	1.01	0.99
isovalerate (i5:0)	ME321076	1.01	0.99
gamma-glutamyltyrosine	ME321034	1.01	0.99
5,6-dihydrouridine	ME320959	1.01	0.99
4-vinylguaiacol sulfate	ME320955	1.01	0.99
5,6-dihydrouracil	ME320958	1.01	0.99
2-hydroxybehenate	ME320900	1.01	0.98
N4-acetyl-5-hydroxysulfamethoxazole	ME321117	1.01	0.98
palmitate (16:0)	ME321134	1.02	0.98
malate	ME321082	1.02	0.98
dodecenedioate (C12:1-DC)	ME321013	1.02	0.98
docosahexaenoate (DHA; 22:6n3)	ME321008	1.02	0.98
acisoga	ME320976	1.02	0.98
5,6-dihydrothymine	ME320957	1.02	0.98
3b-hydroxy-5-cholenoic acid	ME320937	1.02	0.98
3-indoxyl sulfate	ME320930	1.02	0.98
1-stearoyl-GPG (18:0)	ME320881	1.05	0.96
vanillylmandelate (VMA)	ME321189	1.04	0.96
stearate (18:0)	ME321158	1.04	0.96
nonadecanoate (19:0)	ME321123	1.04	0.96
linolenate [alpha or gamma; (18:3n3 or 6)]	ME321080	1.04	0.96
6-hydroxyindole sulfate	ME320969	1.04	0.96
4-acetylphenol sulfate	ME320944	1.04	0.96
3-(3-amino-3-carboxypropyl)uridine	ME320913	1.04	0.96
1,5-anhydroglucitol (1,5-AG)	ME320871	1.04	0.96
10-heptadecenoate (17:1n7)	ME320882	1.04	0.96
10-undecenoate (11:1n1)	ME320883	1.04	0.96
tridecenedioate (C13:1-DC)	ME321181	1.05	0.95
N-delta-acetylornithine	ME321105	1.05	0.95
eicosapentaenoate (EPA; 20:5n3)	ME321017	1.05	0.95
caprate (10:0)	ME320993	1.05	0.95
arachidate (20:0)	ME320986	1.05	0.95
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)	ME320893	1.05	0.95
adrenate (22:4n6)	ME320978	1.05	0.95
caprylate (8:0)	ME320995	1.04	0.95
pseudouridine	ME321151	1.04	0.95
phenol glucuronide	ME321138	1.06	0.97
threonylphenylalanine	ME321177	1.07	0.96
isoeugenol sulfate	ME321073	1.07	0.91
hexadecadienoate (16:2n6)	ME321055	1.09	0.91
oleoyl ethanolamide	ME321130	1.09	0.91
1-hydroxy-2-naphthalenecarboxylate	ME320878	1.08	0.91
hydroquinone sulfate	ME321063	1.08	0.91
tetradecadienedioate (C14:2-DC)	ME321173	1.08	0.92
N6-carbamoylthreonyladenosine	ME321121	1.08	0.92
erucate (22:1n9)	ME321020	1.08	0.92
docosapentaenoate (n3 DPA; 22:5n3)	ME321009	1.08	0.92
dihomo-linoleate (20:2n6)	ME321005	1.08	0.92
cis-4-decenoate (10:1n6)	ME320999	1.08	0.92
3beta,7alpha-dihydroxy-5-cholestenoate	ME320938	1.08	0.92
3-phenylpropionate (hydrocinnamate)	ME320936	1.08	0.92
oleate/vaccenate (18:1)	ME321129	1.06	0.94
N-acetylthreonine	ME321102	1.06	0.94
3-hydroxyoctanoate	ME320927	1.06	0.94
glycocholenate sulfate	ME321046	1.06	0.94
sulfate	ME321161	1.07	0.93
p-cresol sulfate	ME321133	1.07	0.93
palmitoleate (16:1n7)	ME321135	1.07	0.93
N-acetylleucine	ME321098	1.07	0.93
isoursodeoxycholate	ME321075	1.07	0.93
homovanillate (HVA)	ME321062	1.07	0.93
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	ME320920	1.07	0.93
5-hydroxyindole sulfate	ME320962	1.07	0.93
1-carboxyethyltyrosine	ME320876	1.06	0.92
9,10-DiHOME	ME320974	1.07	0.92
taurohyocholate	ME321170	1.08	0.87
vanillactate	ME321188	1.12	0.88
5-dodecenoate (12:1n7)	ME320960	1.11	0.88
hexanoylglycine	ME321059	1.11	0.87
2^-O-methyluridine	ME320891	1.11	0.89
16a-hydroxy DHEA 3-sulfate	ME320889	1.10	0.89
glycohyocholate	ME321048	1.10	0.89
indole-3-carboxylate	ME321066	1.09	0.90
tetradecadienoate (14:2)	ME321174	1.10	0.90
N-acetylvaline	ME321104	1.10	0.90
N4-acetylcytidine	ME321118	1.10	0.90
aconitate [cis or trans]	ME320977	1.10	0.90
glycochenodeoxycholate	ME321042	1.10	0.90
S-methylcysteine	ME321155	0.92	1.08
3beta-hydroxy-5-cholestenoate	ME320939	0.92	1.08
pantothenate	ME321136	0.92	1.08
glycolithocholate	ME321049	0.93	1.08
stearidonate (18:4n3)	ME321159	0.93	1.08
eicosanedioate (C20-DC)	ME321016	0.94	1.06
inosine	ME321071	0.94	1.06
Fibrinopeptide B (1-12)	ME321031	0.94	1.07
hippurate	ME321060	0.93	1.07
methylnaphthyl sulfate (2)	ME321087	0.93	1.07
isoleucylglycine	ME321074	0.90	1.07
methylnaphthyl sulfate (1)	ME321086	0.91	1.10
indoleacetate	ME321067	0.91	1.09
histidine	ME321061	0.91	1.09
7-hydroxyindole sulfate	ME320972	0.91	1.09
eicosenedioate (C20:1-DC)	ME321018	0.91	1.09
N-oleoylserine	ME321111	0.90	1.09
dodecadienoate (12:2)	ME321011	0.90	1.10
dodecanedioate (C12-DC)	ME321012	0.90	1.10
C-glycosyltryptophan	ME320992	0.96	1.04
3-(3-hydroxyphenyl)propionate	ME320914	0.96	1.04
2-hydroxyfluorene sulfate	ME320902	0.96	1.04
2-hydroxystearate	ME320906	0.96	1.04
docosapentaenoate (n6 DPA; 22:5n6)	ME321010	0.94	1.05
glu-gly-asn-val	ME321036	0.95	1.05
dopamine 4-sulfate	ME321015	0.95	1.05
4-hydroxyphenylacetylglutamine	ME320950	0.95	1.05
3-methyl catechol sulfate (1)	ME320933	0.95	1.05
2-hydroxynervonate	ME320903	0.95	1.05
2-hydroxydecanoate	ME320901	0.95	1.05
1-carboxyethylisoleucine	ME320873	0.95	1.05
2-ethylphenylsulfate	ME320897	0.95	1.05
O-sulfo-L-tyrosine	ME321125	0.97	1.03
3-hydroxylaurate	ME320926	0.97	1.03
N-acetylisoleucine	ME321097	0.97	1.03
heneicosapentaenoate (21:5n3)	ME321053	0.98	1.03
N-acetylaspartate (NAA)	ME321095	0.98	1.02
Fibrinopeptide B (1-11)	ME321030	0.98	1.02
androstenediol (3beta,17beta) disulfate (1)	ME320983	0.98	1.02
4-methylguaiacol sulfate	ME320954	0.98	1.02
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)	ME320919	0.98	1.02
3-hydroxypyridine sulfate	ME320929	0.98	1.02
5-hydroxyindoleacetate	ME320963	0.98	1.01
urate	ME321184	0.99	1.01
thyroxine	ME321180	0.99	1.01
N-formylmethionine	ME321107	0.99	1.01
N-acetylcarnosine	ME321096	0.99	1.01
dihomo-linolenate (20:3n3 or n6)	ME321006	0.99	1.01
2-hydroxypalmitate	ME320905	0.99	1.01
arachidonate (20:4n6)	ME320987	0.99	1.01
valylglycine	ME321187	0.99	1.00
S-adenosylhomocysteine (SAH)	ME321154	1.00	1.00
N-acetyl-aspartyl-glutamate (NAAG)	ME321093	1.00	1.00
caproate (6:0)	ME320994	1.00	1.00
4-acetamidobutanoate	ME320940	1.00	1.00
2-methoxyresorcinol sulfate	ME320909	1.00	1.00
3-methyl-2-oxovalerate	ME320935	1.00	1.00
1,7-dimethylurate	ME320872	0.81	1.49
N-palmitoylglycine	ME321112	0.86	1.14
propionylglycine	ME321149	0.85	1.15
4-vinylphenol sulfate	ME320956	0.85	1.15
N-acetyltaurine	ME321101	0.85	1.15
4-methylcatechol sulfate	ME320953	0.83	1.18
hypoxanthine	ME321065	0.82	1.18
alpha-hydroxycaproate	ME320979	0.83	1.16
4-ethylphenylsulfate	ME320946	0.84	1.17
2-methylcitrate/homocitrate	ME320910	0.83	1.17
6-bromotryptophan	ME320968	0.83	1.17
2^-deoxyuridine	ME320890	0.84	1.11
N-palmitoylserine	ME321113	0.84	1.10
thymol sulfate	ME321179	0.86	1.11
3-hydroxyhippurate	ME320925	0.85	1.12
N-linoleoylserine	ME321109	0.85	1.12
13-HODE + 9-HODE	ME320887	0.88	1.12
5-methyluridine (ribothymidine)	ME320964	0.88	1.12
uridine	ME321185	0.87	1.13
gamma-CEHC	ME321033	0.87	1.13
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	ME320971	0.87	1.13
cinnamoylglycine	ME320998	0.87	1.13
3-hydroxyoleate	ME320928	0.90	1.12
dopamine 3-O-sulfate	ME321014	0.89	1.11
acesulfame	ME320975	0.73	1.15
indolepropionylglycine	ME321070	0.72	1.15
2,3-dihydroxy-2-methylbutyrate	ME320892	0.82	1.13
xanthosine	ME321190	0.81	1.12
tartronate (hydroxymalonate)	ME321163	0.77	1.11
N-linoleoyltaurine	ME321110	0.79	1.13
1-palmitoyl-GPG (16:0)	ME320880	0.78	1.15
N-stearoyltaurine	ME321115	0.77	1.15
2-naphthol sulfate	ME320911	0.79	1.21
2,6-dihydroxybenzoic acid	ME320894	0.78	1.23
N-acetylmethionine	ME321099	0.78	1.22
N-stearoylserine	ME321114	0.74	1.22
N-acetyl-2-aminooctanoate	ME321092	0.75	1.26
pyridoxate	ME321152	0.76	1.24
2-hydroxyoctanoate	ME320904	0.76	1.24
guaiacol sulfate	ME321052	0.76	1.24
catechol sulfate	ME320996	0.68	1.33
5-hydroxyhexanoate	ME320961	0.66	1.33
heptanoate (7:0)	ME321054	0.67	1.33
beta-citrylglutamate	ME320990	0.64	1.36
o-cresol sulfate	ME321124	0.66	1.35
(2,4 or 2,5)-dimethylphenol sulfate	ME320869	0.73	1.28
thromboxane B2	ME321178	0.73	1.26
1-linoleoyl-GPG (18:2)	ME320879	0.66	1.29
pyrraline	ME321153	0.66	1.29
12,13-DiHOME	ME320884	0.69	1.31
2-aminophenol sulfate	ME320896	0.69	1.28
N-(2-furoyl)glycine	ME321091	0.68	1.28
12-HHTrE	ME320886	0.70	1.29
methyl glucopyranoside (alpha + beta)	ME321084	0.71	1.29
glucuronide of C12H22O4 (1)	ME321037	0.50	1.31
oxalate (ethanedioate)	ME321131	0.54	1.46
14-HDoHE/17-HDoHE	ME320888	0.61	1.36
indolepropionate	ME321069	0.61	1.39
3-methoxycatechol sulfate (1)	ME320931	0.58	1.39
12-HETE	ME320885	0.58	1.42
4-allylphenol sulfate	ME320945	0.58	1.42
2-methoxyacetaminophen glucuronide	ME320907	1.02	0.25
2-methoxyacetaminophen sulfate	ME320908	1.04	0.19
diclofenac	ME321004	1.00	NA
metronidazole	ME321088	1.00	NA
2-hydroxyacetaminophen sulfate	ME320899	1.09	0.13
3-(N-acetyl-L-cystein-S-yl) acetaminophen	ME320917	1.07	0.08
4-acetaminophen sulfate	ME320943	1.13	0.10
4-acetamidophenylglucuronide	ME320942	1.10	0.07
3-(methylthio)acetaminophen sulfate	ME320916	1.12	0.08
4-acetamidophenol	ME320941	1.11	0.08
propyl 4-hydroxybenzoate sulfate	ME321150	1.25	0.42
saccharin	ME321156	1.26	0.19
tetrahydrocortisol sulfate (1)	ME321176	1.31	0.28
Fibrinopeptide A (3-15)	ME321023	1.54	0.59
Fibrinopeptide A (4-15)	ME321025	1.43	0.46
Fibrinopeptide A (7-16)	ME321027	1.39	0.50
taurodeoxycholic acid 3-sulfate	ME321169	1.38	0.48
Fibrinopeptide A (2-15)	ME321022	1.44	0.60
phenyllactate (PLA)	ME321143	1.41	0.59
hexanoylglutamine	ME321058	1.42	0.57
lithocholate sulfate (1)	ME321081	1.42	0.57
pregnenediol disulfate (C21H34O8S2)	ME321144	1.45	0.54
corticosterone	ME321000	1.46	0.51
tyramine O-sulfate	ME321182	1.49	0.53
5alpha-pregnan-3beta,20alpha-diol disulfate	ME320966	1.48	0.52
kynurenate	ME321078	1.48	0.52
syringol sulfate	ME321162	1.20	0.69
tauroursodeoxycholate	ME321172	1.19	0.62
1,2,3-benzenetriol sulfate (2)	ME320870	1.37	0.75
Fibrinopeptide B (1-13)	ME321032	1.38	0.70
cortisol	ME321001	1.37	0.63
taurocholenate sulfate	ME321168	1.37	0.62
taurochenodeoxycholic acid 3-sulfate	ME321166	1.32	0.64
hexadecanedioate (C16-DC)	ME321056	1.34	0.66
taurolithocholate 3-sulfate	ME321171	1.34	0.65
glycodeoxycholate 3-sulfate	ME321047	1.35	0.63
1-carboxyethylphenylalanine	ME320875	1.35	0.65
glycochenodeoxycholate glucuronide (1)	ME321044	1.35	0.64
taurocholate	ME321167	1.31	0.67
glycochenodeoxycholate 3-sulfate	ME321043	1.31	0.69
taurochenodeoxycholate	ME321165	1.31	0.68
androstenediol (3alpha, 17alpha) monosulfate (3)	ME320982	1.27	0.68
p-cresol glucuronide	ME321132	1.26	0.72
alpha-hydroxyisocaproate	ME320980	1.29	0.70
6-oxopiperidine-2-carboxylate	ME320970	1.29	0.71
octadecenedioate (C18:1-DC)	ME321128	1.29	0.71
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	ME320967	1.59	0.28
4-hydroxyhippurate	ME320948	1.59	0.40
N4-acetylsulfamethoxazole	ME321119	1.60	0.34
pregnenetriol sulfate	ME321147	1.64	0.35
21-hydroxypregnenolone disulfate	ME320912	1.51	0.37
Fibrinopeptide A, des-ala(1)	ME321029	1.60	0.48
N-formylanthranilic acid	ME321106	1.55	0.43
cholate	ME320997	1.54	0.46
pregnenetriol disulfate	ME321146	1.52	0.47
Fibrinopeptide A (3-16)	ME321024	1.78	0.46
Fibrinopeptide A (5-16)	ME321026	1.80	0.44
methyl-4-hydroxybenzoate sulfate	ME321085	1.75	0.27
pregnenolone sulfate	ME321148	1.73	0.25
pregnenediol sulfate (C21H34O5S)	ME321145	1.70	0.29
sucrose	ME321160	1.67	0.31

Factors:

F1	INFECTION:Infected
F2	INFECTION:Non-infected

Data matrix