Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002978)

Reversed phase NEGATIVE ION MODE (Analysis AN004893)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
5-methyluridine (ribothymidine)	ME774719	0.33	0.33	0.33	0.33	0.33	0.33
4-ethylphenyl sulfate	ME774713	2.78	0.16	2.42	0.27	0.30	0.65
oleate/vaccenate (18:1)	ME774836	0.25	0.21	0.22	0.64	5.60	0.24
4-methylcatechol sulfate	ME774717	0.47	0.33	0.41	1.20	1.14	1.94
1-methyl-beta-carboline-3-carboxylic acid	ME774678	0.11	0.05	0.10	0.76	0.54	2.45
isoursodeoxycholate	ME774789	2.78	0.18	2.70	0.18	0.18	0.19
m-tyramine sulfate	ME774794	0.82	0.36	0.86	1.89	0.88	1.31
pyroglutamylvaline	ME774854	0.46	0.11	0.48	0.97	1.07	1.90
octadecenedioate (C18:1-DC)	ME774835	3.14	0.27	1.50	0.18	0.57	0.18
val-val-ala	ME774878	2.37	0.11	2.53	0.69	0.33	0.07
N-oleoylserine	ME774826	0.70	0.70	0.70	0.70	1.34	0.70
pterin	ME774852	0.71	1.11	0.71	0.71	0.98	1.79
uridine	ME774874	0.04	0.03	0.03	0.00	0.14	0.52
HEPES	ME774775	3.25	0.18	3.29	0.00	0.00	0.00
beta-citrylglutamate	ME774736	2.57	0.03	2.92	0.10	0.09	0.22
methylthioadenosine sulfoxide	ME774797	0.12	0.55	0.12	0.47	0.72	0.14
uridine 2^-monophosphate (2^-UMP)*	ME774875	2.49	0.18	1.94	0.44	0.02	1.14
pantothenate (Vitamin B5)	ME774844	0.80	1.27	0.75	1.22	1.25	0.51
taurocholate	ME774864	3.10	0.20	2.61	0.20	0.20	0.40
indolelactate	ME774783	0.93	0.01	0.75	3.92	3.83	0.41
glucuronide of C10H18O2 (8)*	ME774765	0.29	0.29	0.29	1.79	2.03	0.31
2^-deoxyinosine	ME774697	0.99	0.99	0.99	0.99	1.05	0.99
2-palmitoyl-galactosylglycerol (16:0)*	ME774689	1.12	0.99	0.99	0.99	0.99	0.99
guanosine	ME774771	0.02	0.01	0.01	0.01	0.01	0.34
(3^-5^)-guanylyladenosine*	ME774667	0.68	1.61	0.62	0.04	0.04	0.33
3-hydroxyoctanoate	ME774704	0.44	0.38	0.44	1.41	1.38	1.31
N-lactoyl tyrosine	ME774822	1.78	0.05	1.66	1.84	1.26	0.54
isovalerate (C5)	ME774790	0.04	0.03	0.22	0.15	0.30	5.21
glycohyocholate	ME774770	2.28	0.03	2.34	0.03	0.03	0.98
glycochenodeoxycholate	ME774768	2.14	0.06	2.07	0.02	0.02	1.06
butyrylglutamine/isobutyrylglutamine	ME774739	0.38	0.71	0.38	1.21	1.13	1.41
gamma-glutamyltyrosine	ME774764	0.15	0.06	0.14	2.71	2.64	0.38
2^-deoxyuridine	ME774698	3.67	0.18	4.38	0.01	0.01	0.01
6-phosphogluconate	ME774725	1.01	0.91	1.38	0.91	0.91	0.91
xanthosine	ME774881	0.18	0.18	0.18	0.18	0.18	2.72
isovalerylglycine	ME774791	0.21	0.33	0.20	1.69	1.66	1.10
glycocholate	ME774769	1.23	0.32	0.93	0.32	0.42	1.96
ethyl beta-glucopyranoside	ME774761	0.24	0.44	0.20	0.11	1.51	1.86
3-hydroxydecanoate	ME774701	0.86	0.95	0.84	0.97	0.99	1.16
6-oxolithocholate	ME774723	2.16	0.36	1.97	0.36	0.36	0.62
kynurenate	ME774793	1.34	0.38	1.16	0.75	0.61	1.07
sebacate (C10-DC)	ME774858	1.41	1.31	1.30	0.74	0.81	0.74
N-acetylthreonine	ME774805	0.23	0.14	0.24	0.28	0.42	7.16
(3^-5^)-adenylyladenosine*	ME774660	1.07	2.59	1.01	0.21	0.21	0.23
butyrate/isobutyrate (4:0)	ME774738	0.07	0.06	0.22	0.02	0.61	1.94
deoxycholate	ME774755	2.23	0.59	2.06	0.51	1.31	0.84
tyrosylglycine	ME774872	2.35	0.44	1.22	0.14	1.16	0.02
phenylacetylmethionine	ME774847	0.54	0.54	0.54	0.76	0.54	4.92
N-lactoyl phenylalanine	ME774821	1.08	0.03	0.97	2.25	1.87	0.55
eicosenoate (20:1n9 or 1n11)	ME774759	1.36	0.32	0.48	1.10	1.53	0.45
dihomolinolenate (20:3n3 or 3n6)	ME774757	1.84	0.28	0.28	0.28	0.28	0.28
13-HODE + 9-HODE	ME774686	2.19	0.02	1.34	0.04	0.21	0.00
(3^-5^)-uridylylguanosine	ME774672	0.84	1.30	0.73	0.18	0.18	1.42
(3^-5^)-adenylylcytidine	ME774661	1.02	1.15	0.95	0.34	0.34	1.51
N-delta-acetylornithine	ME774813	0.20	0.12	0.21	0.69	0.63	6.15
S-methylcysteine	ME774857	1.00	1.00	1.00	1.00	1.00	1.00
1-palmitoyl-GPE (16:0)	ME774682	0.99	0.99	0.99	0.99	0.99	0.99
N-formylkynurenine	ME774814	1.02	1.36	1.15	0.35	0.45	0.57
2^-deoxyguanosine	ME774696	3.32	0.16	2.92	0.14	2.27	0.14
N-lactoyl valine	ME774823	1.00	0.05	0.93	1.91	1.96	0.71
malate	ME774795	1.13	1.46	1.08	0.82	0.83	0.95
N-acetylvaline	ME774808	0.35	0.28	0.37	1.14	1.03	3.38
arachidonate (20:4n6)	ME774734	2.01	0.15	1.03	0.31	0.60	0.41
soyasaponin I	ME774859	0.66	0.66	0.66	1.26	1.92	0.66
N-carbamoylvaline	ME774812	0.30	0.35	0.31	1.54	1.43	1.47
N-butyryl-leucine	ME774810	0.29	0.52	0.27	1.56	1.58	1.26
(3^-5^)-adenylylguanosine*	ME774662	1.81	1.53	1.63	0.29	0.29	1.15
N-acetylkynurenine (2)	ME774800	0.98	0.98	0.98	0.98	0.98	0.98
N-octanoylglycine	ME774825	0.49	0.57	0.49	0.49	0.73	2.29
N-lactoyl leucine	ME774820	2.06	0.04	1.71	1.67	1.51	0.42
(3^-5^)-uridylyluridine	ME774673	0.85	1.05	0.82	0.01	0.01	3.09
N-lactoyl histidine	ME774818	0.94	0.08	0.73	1.62	5.71	0.19
threonylphenylalanine	ME774867	0.11	0.15	0.07	0.80	0.66	0.07
S-adenosylhomocysteine (SAH)	ME774856	0.09	0.10	0.09	0.09	0.09	0.09
pyridoxate	ME774853	0.73	0.18	0.68	1.06	1.11	1.46
glutamine conjugate of C6H10O2 (2)*	ME774766	0.59	0.20	0.75	0.62	0.59	2.24
alpha-hydroxyisocaproate	ME774732	1.63	0.05	1.40	3.33	2.00	0.92
C-glycosyltryptophan	ME774741	1.12	0.89	1.53	0.89	0.89	0.89
hexanoylglutamine	ME774779	0.69	0.69	0.69	0.69	0.70	1.65
1-(1-enyl-stearoyl)-GPE (P-18:0)*	ME774675	0.99	0.99	0.99	0.99	0.99	0.99
cholate	ME774745	0.68	0.14	0.62	1.21	1.09	1.43
catechol sulfate	ME774743	1.24	0.02	1.03	0.92	0.95	1.44
(3^-5^)-uridylyladenosine	ME774670	0.27	1.99	0.29	0.07	0.07	0.54
(3^-5^)-cytidylyladenosine	ME774664	0.25	1.68	0.27	0.12	0.12	1.52
(3^-5^)-guanylyluridine	ME774669	0.44	1.00	0.44	0.28	0.28	2.17
tyramine O-sulfate	ME774871	0.86	0.38	0.88	1.45	0.90	1.80
3-hydroxyhexanoate	ME774702	0.29	0.36	0.29	1.54	1.43	1.31
soyasaponin III	ME774861	0.40	0.40	0.40	1.40	2.55	0.40
phosphoenolpyruvate (PEP)	ME774850	0.72	0.72	0.72	0.72	0.72	3.53
N-butyryl-phenylalanine	ME774811	0.19	0.34	0.19	1.60	1.57	1.37
O-sulfo-tyrosine	ME774833	0.68	0.40	1.39	1.90	0.45	1.67
1-oleoylglycerol (18:1)	ME774681	0.59	0.59	0.59	4.34	0.59	0.59
N-propionylmethionine	ME774827	0.51	1.30	0.49	1.56	0.07	3.20
taurohyocholate*	ME774865	1.92	0.51	1.97	0.51	0.51	0.73
chenodeoxycholate	ME774744	2.45	0.04	2.16	0.01	0.03	0.57
guanosine 2^-monophosphate (2^-GMP)*	ME774772	1.31	0.33	1.19	0.32	1.00	1.22
N-isobutyryl-phenylalanine	ME774817	0.22	0.39	0.22	1.55	1.49	1.49
hexadecenedioate (C16:1-DC)*	ME774778	1.24	0.91	1.32	0.91	0.91	0.91
N-butyryl-isoleucine	ME774809	0.26	0.45	0.25	1.33	1.66	1.46
inosine	ME774785	0.01	0.01	0.01	0.01	0.01	0.10
hexadecatrienoate (16:3n3)	ME774777	0.97	0.97	0.97	0.97	0.97	0.97
12-ketolithocholate	ME774685	2.42	0.28	2.45	0.28	0.28	0.30
(3^-5^)-adenylyluridine	ME774663	0.76	2.15	0.77	0.29	0.29	1.93
(2 or 3)-decenoate (10:1n7 or n8)	ME774659	0.81	1.15	0.89	1.27	0.95	0.83
thymine	ME774869	1.21	0.15	1.24	1.60	1.86	1.79
thymidine	ME774868	3.47	0.19	3.33	0.00	0.00	0.01
N-succinyl-phenylalanine	ME774828	0.14	0.27	0.14	1.35	1.62	1.97
N6-succinyladenosine	ME774832	0.24	2.17	0.24	0.24	0.24	1.45
3-indoxyl sulfate	ME774706	3.70	0.05	3.16	0.05	0.05	0.15
(3^-5^)-cytidylylcytidine*	ME774665	1.22	0.84	1.24	0.12	0.12	1.97
1-oleoyl-GPI (18:1)	ME774680	0.91	0.91	0.91	0.91	0.91	0.91
2-hydroxy-3-methylvalerate	ME774687	2.77	0.15	2.44	0.31	0.30	3.08
N-acetylphenylalanine	ME774803	0.27	0.38	0.26	1.25	1.17	2.46
(3^-5^)-guanylylcytidine	ME774668	0.62	1.07	0.60	0.07	0.07	1.20
3-hydroxyhippurate	ME774703	0.34	0.34	0.34	1.96	1.40	0.85
arachidate (20:0)	ME774733	0.30	0.17	0.26	0.21	0.22	7.87
octadecanedioate (C18)	ME774834	0.66	1.33	0.54	0.90	2.27	0.42
N-octanoylglutamine	ME774824	0.72	0.72	0.72	0.78	1.00	1.59
palmitoleate (16:1n7)	ME774842	0.83	0.75	0.83	0.78	0.85	0.85
N-formylmethionine	ME774815	1.26	0.37	1.09	2.69	0.05	2.75
1-stearoyl-GPI (18:0)	ME774683	0.51	0.36	0.36	0.36	0.36	0.36
1-stearoyl-GPS (18:0)*	ME774684	0.57	0.57	0.57	0.57	0.57	0.57
valerate (5:0)	ME774879	0.32	0.32	0.32	0.32	0.32	1.16
soyasaponin II	ME774860	0.50	0.50	0.50	1.49	2.32	0.50
phenyllactate (PLA)	ME774849	0.51	0.01	0.41	4.96	3.22	0.61
phenylacetylphenylalanine	ME774848	0.10	0.10	0.10	1.14	0.92	5.51
N6-acetyllysine	ME774831	0.67	0.55	0.69	1.25	1.07	1.81
isoleucylglycine	ME774788	0.76	0.22	0.04	1.90	0.23	0.13
1-linoleoyl-GPE (18:2)*	ME774677	1.43	0.54	0.54	0.54	0.54	0.54
glycerol	ME774767	1.77	0.56	1.73	0.10	0.66	0.08
N-acetylmethionine	ME774802	1.38	0.29	1.45	0.45	0.00	4.89
methyl-4-hydroxybenzoate sulfate	ME774796	1.80	0.83	1.43	0.83	0.83	0.83
N-acetylleucine	ME774801	0.20	0.38	0.19	1.01	0.98	3.83
gamma-glutamyltryptophan	ME774763	0.41	0.38	0.38	1.22	1.49	2.36
4-hydroxyphenylacetate	ME774714	0.46	0.34	0.39	0.47	2.03	4.46
(3^-5^)-uridylylcytidine*	ME774671	0.61	0.99	0.54	0.26	0.26	1.54
4-allylcatechol sulfate	ME774711	1.44	0.80	1.23	0.80	1.32	0.83
TMP	ME774870	1.97	0.06	1.92	0.05	0.51	2.11
pseudouridine	ME774851	0.68	0.45	0.69	3.12	2.27	0.85
N-formylphenylalanine	ME774816	0.20	0.31	0.20	1.50	1.46	1.17
N-acetyltryptophan	ME774806	0.22	0.23	0.27	1.46	1.72	1.96
isobutyrylglycine (C4)	ME774787	0.22	0.29	0.20	1.51	1.47	1.09
4-quinolinecarboxylic acid	ME774718	0.13	0.55	0.18	0.33	0.27	0.16
indoleacetate	ME774782	2.43	0.23	2.27	0.57	2.19	1.18
2^-O-methyluridine	ME774699	0.75	0.34	0.75	3.46	1.91	0.64
3^-AMP	ME774710	0.87	0.61	0.76	0.44	0.54	2.84
oleoyl ethanolamide	ME774837	1.65	0.62	1.27	0.62	0.74	0.62
2-palmitoyl-GPC (16:0)*	ME774690	0.99	0.99	0.99	0.99	0.99	0.99
3-indoleglyoxylic acid	ME774705	2.80	0.46	2.32	0.24	0.29	0.32
benzoate	ME774735	0.73	0.26	0.83	0.88	0.86	1.31
sulfate*	ME774862	0.21	0.40	0.21	2.11	1.98	0.84
N-acetyltaurine	ME774804	1.02	0.45	1.20	0.45	0.45	4.08
7-HOCA	ME774726	1.63	0.79	1.16	0.79	0.79	0.79
ala-leu-ala	ME774731	0.26	0.26	0.26	0.31	0.34	0.26
p-cresol sulfate	ME774840	2.95	0.07	2.51	0.24	0.25	0.48
N-acetylcitrulline	ME774798	0.39	0.14	0.12	0.54	2.22	0.31
p-cresol glucuronide*	ME774839	3.48	0.08	3.05	0.06	0.06	0.13
taurochenodeoxycholate	ME774863	2.54	0.08	2.31	0.08	0.08	0.78
caproate (6:0)	ME774742	0.16	0.12	0.13	0.21	0.58	2.08
guanosine 3^-monophosphate (3^-GMP)	ME774773	0.77	0.46	0.73	0.42	1.04	3.31
6-oxopiperidine-2-carboxylate	ME774724	0.68	0.66	0.67	1.31	0.98	1.33
4-methyl-2-oxopentanoate	ME774716	3.61	0.46	3.70	1.22	0.10	0.44
3-phenylpropionate (hydrocinnamate)	ME774708	0.82	0.36	0.70	1.36	1.06	1.37
2-methylcitrate/homocitrate	ME774688	0.62	1.02	0.67	0.59	0.56	1.53
(3^-5^)-cytidylyluridine*	ME774666	0.77	0.64	0.73	0.11	0.11	3.92
taurohyodeoxycholic acid	ME774866	2.40	0.03	2.41	0.02	0.02	0.85
isovalerylphenylalanine	ME774792	0.14	0.24	0.14	1.27	1.31	3.23
gamma-glutamylphenylalanine	ME774762	0.29	0.10	0.26	2.49	2.41	0.52
ala-ile-ala	ME774730	1.28	0.22	1.24	0.38	0.93	0.42
6-keto prostaglandin F1alpha	ME774722	1.17	0.94	1.17	0.94	0.94	0.94
aconitate [cis or trans]	ME774728	0.12	0.10	0.10	1.39	1.47	4.34
cortisol	ME774748	1.42	0.89	1.22	0.89	0.89	0.89
1-(1-enyl-palmitoyl)-GPE (P-16:0)*	ME774674	0.41	0.32	0.70	0.32	0.32	0.32
phenol sulfate	ME774845	3.35	0.06	2.83	0.09	0.17	0.33
oxalate (ethanedioate)	ME774838	0.65	1.04	0.64	0.76	0.78	0.96
indolepropionate	ME774784	1.35	0.92	1.17	0.92	0.92	0.92
N-acetylisoleucine	ME774799	0.21	0.27	0.18	1.52	1.36	3.01
Isobar: hexose diphosphates	ME774786	0.14	0.02	0.16	8.64	0.59	0.10
3-(4-hydroxyphenyl)lactate (HPLA)	ME774700	1.14	0.04	0.91	4.00	1.86	1.85
N-lactoyl isoleucine	ME774819	0.74	0.03	0.76	2.34	2.15	0.64
4-hydroxyphenylpyruvate	ME774715	2.39	0.43	3.25	1.79	0.07	1.76
butyrylglycine (C4)	ME774740	0.40	0.31	0.43	1.70	1.59	1.44
N-acetyltyrosine	ME774807	0.28	0.60	0.28	1.00	1.34	1.54
N2-acetyllysine	ME774829	0.04	0.07	0.04	0.19	0.21	8.45
citrate	ME774747	0.08	0.07	0.07	2.10	2.71	0.62
heptanoate (7:0)	ME774776	0.57	0.61	0.60	0.57	0.57	2.56
hippurate	ME774780	0.85	0.85	0.85	1.02	0.93	0.85
phenylacetate	ME774846	0.05	0.02	0.05	0.12	0.81	8.16
valylglycine	ME774880	2.28	0.26	0.16	0.53	0.27	0.04
cinnamoylglycine	ME774746	0.29	0.29	0.29	1.93	1.81	0.94
cyclo(his-pro)	ME774749	0.22	0.16	0.21	1.60	1.58	1.68
1-arachidonoyl-GPE (20:4n6)*	ME774676	0.95	0.95	0.95	0.95	0.95	0.95
3-methyl-2-oxovalerate	ME774707	3.52	0.67	3.93	0.30	0.16	0.75
daidzin	ME774754	0.77	0.77	0.77	0.77	1.59	0.77
2^-AMP	ME774694	1.75	0.63	1.71	0.12	0.51	1.15
2^-deoxyadenosine 5^-monophosphate	ME774695	1.29	0.05	1.33	0.05	2.23	2.63
5-oxoproline	ME774720	0.68	0.62	0.65	1.32	0.97	1.20
7-ketodeoxycholate	ME774727	2.63	0.23	2.54	0.23	0.23	0.41
enterolactone sulfate	ME774760	0.08	0.08	0.08	1.41	2.18	1.64
4-ethylcatechol sulfate	ME774712	0.04	0.04	0.04	2.01	2.06	1.48
3-phosphoglycerate	ME774709	0.63	0.06	1.12	2.10	0.06	3.65
urate	ME774873	0.99	0.99	0.99	0.99	0.99	1.05
1-oleoyl-GPE (18:1)	ME774679	0.99	0.99	0.99	0.99	0.99	0.99
histidine	ME774781	1.27	0.62	1.34	1.55	1.25	0.03
p-hydroxybenzaldehyde	ME774841	1.20	0.21	1.26	0.88	0.69	0.20
dihydroferulate	ME774758	0.24	0.24	0.24	6.34	1.71	0.25
daidzein	ME774753	0.01	0.00	0.01	3.32	3.76	0.00
uridine 3^-monophosphate (3^-UMP)	ME774876	1.09	0.23	1.03	0.21	0.59	3.74
dihomolinoleate (20:2n6)	ME774756	2.30	0.22	0.39	0.22	0.22	0.22
pantoate	ME774843	1.09	0.38	1.10	0.51	0.68	1.12

Factors:

F1	Sample type:G. vaginalis biofilm #1
F2	Sample type:G. vaginalis biofilm #2
F3	Sample type:G. vaginalis suspension
F4	Sample type:L. crispatus biofilm
F5	Sample type:L. crispatus suspension
F6	Sample type:L. iners suspension

Data matrix