Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001516)

Reversed phase NEGATIVE ION MODE (Analysis AN002516)

Metabolite	Structure	F1	F2
amoxicillin	ME365912	0.56	2.78
salicyluric glucuronide	ME366088	1.97	0.03
azelate (C9-DC)	ME365919	0.10	1.91
undecanedioate (C11-DC)	ME366114	0.07	1.86
8-hydroxyoctanoate	ME365904	0.29	1.23
glucuronide of C14H26O4 (1)	ME365969	0.37	1.42
3-hydroxyhexanoate	ME365855	1.21	0.79
N-acetylphenylalanine	ME366031	1.21	0.78
tauro-beta-muricholate	ME366095	1.19	0.79
androstenediol (3beta,17beta) disulfate (2)	ME365915	1.20	0.79
phenylacetate	ME366071	1.20	0.80
glycocholate	ME365976	1.20	0.80
eugenol sulfate	ME365952	1.20	0.80
1-carboxyethylvaline	ME365808	1.20	0.80
3-(4-hydroxyphenyl)lactate	ME365846	1.20	0.80
isovalerylglycine	ME366008	1.17	0.80
2-hydroxy-3-methylvalerate	ME365829	1.19	0.81
cortisone	ME365933	1.18	0.81
dehydroepiandrosterone sulfate (DHEA-S)	ME365934	1.18	0.82
glyco-beta-muricholate	ME365972	1.18	0.82
octadecadienedioate (C18:2-DC)	ME366057	1.22	0.77
octadecanedioate (C18-DC)	ME366058	1.23	0.77
N-formylphenylalanine	ME366039	1.23	0.77
hexadecenedioate (C16:1-DC)	ME365988	1.23	0.77
beta-hydroxyisovalerate	ME365922	1.23	0.77
glycerol	ME365970	1.23	0.77
3-methyl-2-oxobutyrate	ME365865	1.25	0.75
4-methyl-2-oxopentanoate	ME365883	1.24	0.76
androsterone sulfate	ME365916	1.20	0.76
Fibrinopeptide A (8-16)	ME365959	1.22	0.72
1-carboxyethylleucine	ME365805	1.22	0.75
2-aminoadipate	ME365826	1.22	0.74
N-acetyltyrosine	ME366034	1.19	0.89
N2,N5-diacetylornithine	ME366047	1.13	0.87
isobutyrylglycine	ME366003	1.13	0.87
myristoleate (14:1n5)	ME366021	1.13	0.87
hydroxy-CMPF	ME365995	1.14	0.86
glycolithocholate sulfate	ME365981	1.14	0.86
gamma-glutamylvaline	ME365966	1.14	0.86
docosadienoate (22:2n6)	ME365938	1.14	0.86
4-hydroxyphenylpyruvate	ME365882	1.14	0.86
benzoate	ME365920	1.14	0.86
N-acetyl-beta-alanine	ME366025	1.13	0.86
phenylacetylglutamate	ME366072	1.13	0.86
tetradecanedioate (C14-DC)	ME366106	1.16	0.83
4-hydroxycoumarin	ME365878	1.16	0.83
glycoursodeoxycholate	ME365982	1.16	0.83
phenylacetylglutamine	ME366073	1.15	0.84
valerate (5:0)	ME366117	1.15	0.84
glyco-alpha-muricholate	ME365971	1.14	0.85
N6-acetyllysine	ME366051	1.15	0.85
indolelactate	ME365999	1.15	0.85
3-hydroxydodecanedioate	ME365854	1.15	0.85
eicosenoate (20:1)	ME365950	1.15	0.85
3-acetylphenol sulfate	ME365849	1.04	0.98
3-methoxytyramine sulfate	ME365863	1.03	0.98
N6-succinyladenosine	ME366053	1.03	0.98
linoleate (18:2n6)	ME366010	1.02	0.97
perfluorooctanoate (PFOA)	ME366068	1.03	0.97
myristate (14:0)	ME366020	1.03	0.97
margarate (17:0)	ME366014	1.03	0.97
5-oxoproline	ME365896	1.03	0.97
4-hydroxyphenylacetate	ME365880	1.03	0.97
3-hydroxy-2-ethylpropionate	ME365852	1.03	0.97
3-hydroxydecanoate	ME365853	1.03	0.97
phenol sulfate	ME366070	1.01	0.99
isovalerate (i5:0)	ME366007	1.01	0.99
gamma-glutamyltyrosine	ME365965	1.01	0.99
5,6-dihydrouridine	ME365890	1.01	0.99
4-vinylguaiacol sulfate	ME365886	1.01	0.99
5,6-dihydrouracil	ME365889	1.01	0.99
2-hydroxybehenate	ME365831	1.01	0.98
N4-acetyl-5-hydroxysulfamethoxazole	ME366048	1.01	0.98
palmitate (16:0)	ME366065	1.02	0.98
malate	ME366013	1.02	0.98
dodecenedioate (C12:1-DC)	ME365944	1.02	0.98
docosahexaenoate (DHA; 22:6n3)	ME365939	1.02	0.98
acisoga	ME365907	1.02	0.98
5,6-dihydrothymine	ME365888	1.02	0.98
3b-hydroxy-5-cholenoic acid	ME365868	1.02	0.98
3-indoxyl sulfate	ME365861	1.02	0.98
1-stearoyl-GPG (18:0)	ME365812	1.05	0.96
vanillylmandelate (VMA)	ME366120	1.04	0.96
stearate (18:0)	ME366089	1.04	0.96
nonadecanoate (19:0)	ME366054	1.04	0.96
linolenate [alpha or gamma; (18:3n3 or 6)]	ME366011	1.04	0.96
6-hydroxyindole sulfate	ME365900	1.04	0.96
4-acetylphenol sulfate	ME365875	1.04	0.96
3-(3-amino-3-carboxypropyl)uridine	ME365844	1.04	0.96
1,5-anhydroglucitol (1,5-AG)	ME365802	1.04	0.96
10-heptadecenoate (17:1n7)	ME365813	1.04	0.96
10-undecenoate (11:1n1)	ME365814	1.04	0.96
tridecenedioate (C13:1-DC)	ME366112	1.05	0.95
N-delta-acetylornithine	ME366036	1.05	0.95
eicosapentaenoate (EPA; 20:5n3)	ME365948	1.05	0.95
caprate (10:0)	ME365924	1.05	0.95
arachidate (20:0)	ME365917	1.05	0.95
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)	ME365824	1.05	0.95
adrenate (22:4n6)	ME365909	1.05	0.95
caprylate (8:0)	ME365926	1.04	0.95
pseudouridine	ME366082	1.04	0.95
phenol glucuronide	ME366069	1.06	0.97
threonylphenylalanine	ME366108	1.07	0.96
isoeugenol sulfate	ME366004	1.07	0.91
hexadecadienoate (16:2n6)	ME365986	1.09	0.91
oleoyl ethanolamide	ME366061	1.09	0.91
1-hydroxy-2-naphthalenecarboxylate	ME365809	1.08	0.91
hydroquinone sulfate	ME365994	1.08	0.91
tetradecadienedioate (C14:2-DC)	ME366104	1.08	0.92
N6-carbamoylthreonyladenosine	ME366052	1.08	0.92
erucate (22:1n9)	ME365951	1.08	0.92
docosapentaenoate (n3 DPA; 22:5n3)	ME365940	1.08	0.92
dihomo-linoleate (20:2n6)	ME365936	1.08	0.92
cis-4-decenoate (10:1n6)	ME365930	1.08	0.92
3beta,7alpha-dihydroxy-5-cholestenoate	ME365869	1.08	0.92
3-phenylpropionate (hydrocinnamate)	ME365867	1.08	0.92
oleate/vaccenate (18:1)	ME366060	1.06	0.94
N-acetylthreonine	ME366033	1.06	0.94
3-hydroxyoctanoate	ME365858	1.06	0.94
glycocholenate sulfate	ME365977	1.06	0.94
sulfate	ME366092	1.07	0.93
p-cresol sulfate	ME366064	1.07	0.93
palmitoleate (16:1n7)	ME366066	1.07	0.93
N-acetylleucine	ME366029	1.07	0.93
isoursodeoxycholate	ME366006	1.07	0.93
homovanillate (HVA)	ME365993	1.07	0.93
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	ME365851	1.07	0.93
5-hydroxyindole sulfate	ME365893	1.07	0.93
1-carboxyethyltyrosine	ME365807	1.06	0.92
9,10-DiHOME	ME365905	1.07	0.92
taurohyocholate	ME366101	1.08	0.87
vanillactate	ME366119	1.12	0.88
5-dodecenoate (12:1n7)	ME365891	1.11	0.88
hexanoylglycine	ME365990	1.11	0.87
2^-O-methyluridine	ME365822	1.11	0.89
16a-hydroxy DHEA 3-sulfate	ME365820	1.10	0.89
glycohyocholate	ME365979	1.10	0.89
indole-3-carboxylate	ME365997	1.09	0.90
tetradecadienoate (14:2)	ME366105	1.10	0.90
N-acetylvaline	ME366035	1.10	0.90
N4-acetylcytidine	ME366049	1.10	0.90
aconitate [cis or trans]	ME365908	1.10	0.90
glycochenodeoxycholate	ME365973	1.10	0.90
S-methylcysteine	ME366086	0.92	1.08
3beta-hydroxy-5-cholestenoate	ME365870	0.92	1.08
pantothenate	ME366067	0.92	1.08
glycolithocholate	ME365980	0.93	1.08
stearidonate (18:4n3)	ME366090	0.93	1.08
eicosanedioate (C20-DC)	ME365947	0.94	1.06
inosine	ME366002	0.94	1.06
Fibrinopeptide B (1-12)	ME365962	0.94	1.07
hippurate	ME365991	0.93	1.07
methylnaphthyl sulfate (2)	ME366018	0.93	1.07
isoleucylglycine	ME366005	0.90	1.07
methylnaphthyl sulfate (1)	ME366017	0.91	1.10
indoleacetate	ME365998	0.91	1.09
histidine	ME365992	0.91	1.09
7-hydroxyindole sulfate	ME365903	0.91	1.09
eicosenedioate (C20:1-DC)	ME365949	0.91	1.09
N-oleoylserine	ME366042	0.90	1.09
dodecadienoate (12:2)	ME365942	0.90	1.10
dodecanedioate (C12-DC)	ME365943	0.90	1.10
C-glycosyltryptophan	ME365923	0.96	1.04
3-(3-hydroxyphenyl)propionate	ME365845	0.96	1.04
2-hydroxyfluorene sulfate	ME365833	0.96	1.04
2-hydroxystearate	ME365837	0.96	1.04
docosapentaenoate (n6 DPA; 22:5n6)	ME365941	0.94	1.05
glu-gly-asn-val	ME365967	0.95	1.05
dopamine 4-sulfate	ME365946	0.95	1.05
4-hydroxyphenylacetylglutamine	ME365881	0.95	1.05
3-methyl catechol sulfate (1)	ME365864	0.95	1.05
2-hydroxynervonate	ME365834	0.95	1.05
2-hydroxydecanoate	ME365832	0.95	1.05
1-carboxyethylisoleucine	ME365804	0.95	1.05
2-ethylphenylsulfate	ME365828	0.95	1.05
O-sulfo-L-tyrosine	ME366056	0.97	1.03
3-hydroxylaurate	ME365857	0.97	1.03
N-acetylisoleucine	ME366028	0.97	1.03
heneicosapentaenoate (21:5n3)	ME365984	0.98	1.03
N-acetylaspartate (NAA)	ME366026	0.98	1.02
Fibrinopeptide B (1-11)	ME365961	0.98	1.02
androstenediol (3beta,17beta) disulfate (1)	ME365914	0.98	1.02
4-methylguaiacol sulfate	ME365885	0.98	1.02
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)	ME365850	0.98	1.02
3-hydroxypyridine sulfate	ME365860	0.98	1.02
5-hydroxyindoleacetate	ME365894	0.98	1.01
urate	ME366115	0.99	1.01
thyroxine	ME366111	0.99	1.01
N-formylmethionine	ME366038	0.99	1.01
N-acetylcarnosine	ME366027	0.99	1.01
dihomo-linolenate (20:3n3 or n6)	ME365937	0.99	1.01
2-hydroxypalmitate	ME365836	0.99	1.01
arachidonate (20:4n6)	ME365918	0.99	1.01
valylglycine	ME366118	0.99	1.00
S-adenosylhomocysteine (SAH)	ME366085	1.00	1.00
N-acetyl-aspartyl-glutamate (NAAG)	ME366024	1.00	1.00
caproate (6:0)	ME365925	1.00	1.00
4-acetamidobutanoate	ME365871	1.00	1.00
2-methoxyresorcinol sulfate	ME365840	1.00	1.00
3-methyl-2-oxovalerate	ME365866	1.00	1.00
1,7-dimethylurate	ME365803	0.81	1.49
N-palmitoylglycine	ME366043	0.86	1.14
propionylglycine	ME366080	0.85	1.15
4-vinylphenol sulfate	ME365887	0.85	1.15
N-acetyltaurine	ME366032	0.85	1.15
4-methylcatechol sulfate	ME365884	0.83	1.18
hypoxanthine	ME365996	0.82	1.18
alpha-hydroxycaproate	ME365910	0.83	1.16
4-ethylphenylsulfate	ME365877	0.84	1.17
2-methylcitrate/homocitrate	ME365841	0.83	1.17
6-bromotryptophan	ME365899	0.83	1.17
2^-deoxyuridine	ME365821	0.84	1.11
N-palmitoylserine	ME366044	0.84	1.10
thymol sulfate	ME366110	0.86	1.11
3-hydroxyhippurate	ME365856	0.85	1.12
N-linoleoylserine	ME366040	0.85	1.12
13-HODE + 9-HODE	ME365818	0.88	1.12
5-methyluridine (ribothymidine)	ME365895	0.88	1.12
uridine	ME366116	0.87	1.13
gamma-CEHC	ME365964	0.87	1.13
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	ME365902	0.87	1.13
cinnamoylglycine	ME365929	0.87	1.13
3-hydroxyoleate	ME365859	0.90	1.12
dopamine 3-O-sulfate	ME365945	0.89	1.11
acesulfame	ME365906	0.73	1.15
indolepropionylglycine	ME366001	0.72	1.15
2,3-dihydroxy-2-methylbutyrate	ME365823	0.82	1.13
xanthosine	ME366121	0.81	1.12
tartronate (hydroxymalonate)	ME366094	0.77	1.11
N-linoleoyltaurine	ME366041	0.79	1.13
1-palmitoyl-GPG (16:0)	ME365811	0.78	1.15
N-stearoyltaurine	ME366046	0.77	1.15
2-naphthol sulfate	ME365842	0.79	1.21
2,6-dihydroxybenzoic acid	ME365825	0.78	1.23
N-acetylmethionine	ME366030	0.78	1.22
N-stearoylserine	ME366045	0.74	1.22
N-acetyl-2-aminooctanoate	ME366023	0.75	1.26
pyridoxate	ME366083	0.76	1.24
2-hydroxyoctanoate	ME365835	0.76	1.24
guaiacol sulfate	ME365983	0.76	1.24
catechol sulfate	ME365927	0.68	1.33
5-hydroxyhexanoate	ME365892	0.66	1.33
heptanoate (7:0)	ME365985	0.67	1.33
beta-citrylglutamate	ME365921	0.64	1.36
o-cresol sulfate	ME366055	0.66	1.35
(2,4 or 2,5)-dimethylphenol sulfate	ME365800	0.73	1.28
thromboxane B2	ME366109	0.73	1.26
1-linoleoyl-GPG (18:2)	ME365810	0.66	1.29
pyrraline	ME366084	0.66	1.29
12,13-DiHOME	ME365815	0.69	1.31
2-aminophenol sulfate	ME365827	0.69	1.28
N-(2-furoyl)glycine	ME366022	0.68	1.28
12-HHTrE	ME365817	0.70	1.29
methyl glucopyranoside (alpha + beta)	ME366015	0.71	1.29
glucuronide of C12H22O4 (1)	ME365968	0.50	1.31
oxalate (ethanedioate)	ME366062	0.54	1.46
14-HDoHE/17-HDoHE	ME365819	0.61	1.36
indolepropionate	ME366000	0.61	1.39
3-methoxycatechol sulfate (1)	ME365862	0.58	1.39
12-HETE	ME365816	0.58	1.42
4-allylphenol sulfate	ME365876	0.58	1.42
2-methoxyacetaminophen glucuronide	ME365838	1.02	0.25
2-methoxyacetaminophen sulfate	ME365839	1.04	0.19
diclofenac	ME365935	1.00	NA
metronidazole	ME366019	1.00	NA
2-hydroxyacetaminophen sulfate	ME365830	1.09	0.13
3-(N-acetyl-L-cystein-S-yl) acetaminophen	ME365848	1.07	0.08
4-acetaminophen sulfate	ME365874	1.13	0.10
4-acetamidophenylglucuronide	ME365873	1.10	0.07
3-(methylthio)acetaminophen sulfate	ME365847	1.12	0.08
4-acetamidophenol	ME365872	1.11	0.08
propyl 4-hydroxybenzoate sulfate	ME366081	1.25	0.42
saccharin	ME366087	1.26	0.19
tetrahydrocortisol sulfate (1)	ME366107	1.31	0.28
Fibrinopeptide A (3-15)	ME365954	1.54	0.59
Fibrinopeptide A (4-15)	ME365956	1.43	0.46
Fibrinopeptide A (7-16)	ME365958	1.39	0.50
taurodeoxycholic acid 3-sulfate	ME366100	1.38	0.48
Fibrinopeptide A (2-15)	ME365953	1.44	0.60
phenyllactate (PLA)	ME366074	1.41	0.59
hexanoylglutamine	ME365989	1.42	0.57
lithocholate sulfate (1)	ME366012	1.42	0.57
pregnenediol disulfate (C21H34O8S2)	ME366075	1.45	0.54
corticosterone	ME365931	1.46	0.51
tyramine O-sulfate	ME366113	1.49	0.53
5alpha-pregnan-3beta,20alpha-diol disulfate	ME365897	1.48	0.52
kynurenate	ME366009	1.48	0.52
syringol sulfate	ME366093	1.20	0.69
tauroursodeoxycholate	ME366103	1.19	0.62
1,2,3-benzenetriol sulfate (2)	ME365801	1.37	0.75
Fibrinopeptide B (1-13)	ME365963	1.38	0.70
cortisol	ME365932	1.37	0.63
taurocholenate sulfate	ME366099	1.37	0.62
taurochenodeoxycholic acid 3-sulfate	ME366097	1.32	0.64
hexadecanedioate (C16-DC)	ME365987	1.34	0.66
taurolithocholate 3-sulfate	ME366102	1.34	0.65
glycodeoxycholate 3-sulfate	ME365978	1.35	0.63
1-carboxyethylphenylalanine	ME365806	1.35	0.65
glycochenodeoxycholate glucuronide (1)	ME365975	1.35	0.64
taurocholate	ME366098	1.31	0.67
glycochenodeoxycholate 3-sulfate	ME365974	1.31	0.69
taurochenodeoxycholate	ME366096	1.31	0.68
androstenediol (3alpha, 17alpha) monosulfate (3)	ME365913	1.27	0.68
p-cresol glucuronide	ME366063	1.26	0.72
alpha-hydroxyisocaproate	ME365911	1.29	0.70
6-oxopiperidine-2-carboxylate	ME365901	1.29	0.71
octadecenedioate (C18:1-DC)	ME366059	1.29	0.71
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	ME365898	1.59	0.28
4-hydroxyhippurate	ME365879	1.59	0.40
N4-acetylsulfamethoxazole	ME366050	1.60	0.34
pregnenetriol sulfate	ME366078	1.64	0.35
21-hydroxypregnenolone disulfate	ME365843	1.51	0.37
Fibrinopeptide A, des-ala(1)	ME365960	1.60	0.48
N-formylanthranilic acid	ME366037	1.55	0.43
cholate	ME365928	1.54	0.46
pregnenetriol disulfate	ME366077	1.52	0.47
Fibrinopeptide A (3-16)	ME365955	1.78	0.46
Fibrinopeptide A (5-16)	ME365957	1.80	0.44
methyl-4-hydroxybenzoate sulfate	ME366016	1.75	0.27
pregnenolone sulfate	ME366079	1.73	0.25
pregnenediol sulfate (C21H34O5S)	ME366076	1.70	0.29
sucrose	ME366091	1.67	0.31

Factors:

F1	INFECTION:Infected
F2	INFECTION:Non-infected

Data matrix