Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003433)

HILIC POSITIVE ION MODE (Analysis AN005640)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13
Cyanocobalamin 147	ME898731	0.16	0.16	0.21	0.29	0.40	0.42	0.13	0.10	0.19	0.24	0.21	0.15	17.29
Cyanocobalamin 457	ME898732	0.12	0.09	0.14	0.20	0.23	0.27	0.10	0.10	0.06	0.09	0.09	0.06	17.61
Malonyl-CoA 303	ME898738	0.57	9.99	0.66	0.02	0.03	0.06	0.60	0.21	0.58	0.49	0.79	0.00	0.00
Malonyl-CoA 428	ME898739	0.49	8.14	0.55	0.02	0.02	0.05	0.48	0.17	0.48	0.37	0.56	NA	0.00
Sarcosine 44	ME898607	0.15	NA	0.13	0.16	0.10	0.10	9.80	NA	0.13	0.44	0.18	0.77	0.36
VY-3-135 355	ME898709	0.77	0.39	1.12	0.57	0.36	0.56	8.34	0.25	0.19	0.32	0.39	0.78	NA
VY-3-135 412	ME898708	0.62	0.57	1.65	0.40	0.59	0.52	7.37	0.40	0.48	0.43	0.59	0.33	0.06
Dimethylmalonate 101	ME898633	0.02	0.02	1.69	0.02	0.03	7.42	1.09	0.02	0.02	3.91	0.02	0.01	0.05
Cerulenin 207	ME898668	0.79	0.63	0.61	0.65	0.71	0.68	0.97	0.72	0.69	0.76	0.74	0.26	6.48
Thymidine 127	ME898671	0.75	0.71	0.82	0.71	0.73	0.87	0.46	0.63	0.60	0.80	0.34	0.41	9.01
GSK2194069 344	ME898707	0.00	4.17	0.00	0.00	3.24	0.00	0.00	0.00	4.25	0.00	0.00	0.00	0.00
O-Valeryl-L-carnitine 85	ME898675	2.64	1.69	1.58	0.26	0.24	0.31	2.81	0.24	0.26	0.24	3.99	0.04	0.00
Thymine 84	ME898627	1.17	1.25	1.09	1.03	0.81	1.42	0.94	0.72	0.79	0.90	0.65	0.24	3.70
Folic 295	ME898714	0.79	0.66	0.68	0.63	0.82	0.84	0.61	0.53	0.65	0.68	0.47	1.79	5.05
Pyridoxine 134	ME898652	0.78	0.76	0.67	0.68	0.74	0.71	0.62	0.65	0.72	0.65	0.60	2.04	4.00
Pyridoxine 152	ME898651	0.74	0.77	0.64	0.65	0.73	0.70	0.62	0.66	0.71	0.64	0.59	2.05	4.15
Picolinic 96	ME898626	0.56	1.02	0.51	0.66	0.80	0.95	0.85	0.70	1.05	0.55	0.70	1.81	3.43
Niaciamide 106	ME898624	0.85	0.94	0.78	0.68	0.88	0.86	0.79	0.78	0.88	0.80	0.57	1.50	3.76
Niaciamide 80	ME898623	0.78	1.02	0.80	0.67	0.85	0.84	0.76	0.84	0.92	0.84	0.54	1.63	3.32
Picolinic 78 POS	ME898625	0.73	0.95	0.73	0.62	0.78	0.85	0.68	0.76	0.82	0.79	0.53	1.80	3.60
pABA 120	ME898639	0.08	0.20	0.21	1.12	1.62	2.25	0.17	0.26	0.20	0.61	0.06	3.48	0.82
LW6 135	ME898710	0.84	0.24	0.38	0.17	0.81	0.69	0.85	1.02	1.30	0.83	0.69	2.24	1.93
Cysteine 76	ME898622	0.76	1.08	0.78	0.86	1.31	1.14	0.82	0.59	1.13	0.64	0.44	2.21	0.40
Penicillin G 289 POS	ME898687	0.69	0.73	0.67	0.58	0.81	0.91	0.68	0.57	0.61	0.58	0.56	3.47	0.00
Hypoxanthine 110	ME898637	0.14	0.21	0.42	2.65	3.27	4.33	0.11	0.28	0.21	1.36	0.01	0.07	1.79
Hypoxanthine 67	ME898638	0.06	0.20	0.39	2.62	3.15	4.16	0.14	0.26	0.23	1.32	0.01	0.08	1.42
Fasnall 218	ME898688	0.13	0.16	0.15	3.93	3.26	3.56	0.00	0.97	1.06	1.10	0.00	0.00	0.00
Guanine 135	ME898646	0.30	0.14	0.48	3.11	3.18	4.21	0.33	0.74	0.34	1.18	0.30	0.00	0.01
Ethanolamine 29	ME898604	0.82	1.23	0.71	1.82	2.00	3.54	0.96	0.71	0.65	0.80	0.75	0.08	0.07
Ethanolamine 44	ME898603	0.79	1.28	0.69	1.70	1.96	3.72	0.85	0.72	0.66	0.76	0.76	0.13	0.05
O-Pentadecyloyl-L-carnitine 85	ME898697	1.22	0.16	0.80	2.24	1.89	2.15	1.72	1.24	0.67	0.95	1.22	0.04	0.00
O-Palmitoleoyl-L-carnitine 85	ME898699	1.26	0.08	0.59	2.82	2.40	2.18	1.25	1.08	0.66	0.74	1.25	0.01	0.00
O-Palmitoyl-L-carnitine 85	ME898700	1.43	0.06	0.64	2.47	2.54	2.15	1.26	1.11	0.60	0.85	1.21	0.01	0.00
O-Margaroyl-L-carnitine 85	ME898702	0.86	0.12	0.50	2.95	2.65	2.83	1.02	0.98	0.65	0.77	0.98	0.01	0.00
O-Oleoyl-L-carnitine 85	ME898703	0.80	0.09	0.41	3.20	3.83	2.08	0.72	0.88	0.77	0.67	0.85	0.01	0.00
O-Stearoyl-L-carnitine 85	ME898706	0.96	0.12	0.53	2.82	3.38	2.25	0.93	0.81	0.80	0.80	0.92	0.01	0.00
O-Acyl(17:1)-L-carnitine 85	ME898701	0.91	0.22	0.54	3.05	2.86	2.18	1.11	0.93	0.69	0.75	0.98	0.04	0.01
O-Paullinoyl-L-carnitine 85	ME898716	0.78	0.31	0.52	3.20	3.19	1.90	0.83	0.86	0.65	0.89	1.12	0.04	0.00
Cytidine 112	ME898672	0.69	0.93	0.62	1.96	3.37	2.81	0.49	0.79	0.66	0.76	0.57	0.01	NA
Choline 60	ME898613	0.37	0.48	0.76	2.56	2.31	2.34	0.43	0.98	1.05	1.45	0.33	0.32	0.94
Adenine 119	ME898636	0.50	0.70	0.77	2.11	2.89	1.87	0.73	1.15	1.04	1.85	0.52	0.04	0.15
AMP 136	ME898691	0.84	0.92	1.09	1.95	2.74	1.89	1.11	0.88	0.77	1.42	0.74	0.00	0.00
O-Erucioyl-L-carnitine 85	ME898720	0.82	0.46	0.80	2.35	2.63	1.78	1.04	0.93	0.82	1.33	1.24	0.07	0.00
Acetylcholine 87	ME898640	1.13	0.81	2.58	0.78	0.67	0.82	0.65	1.71	1.16	3.82	0.16	0.01	0.02
Cysteine PAR POS	ME898621	0.44	0.29	2.06	0.84	0.35	0.59	1.02	3.30	2.69	0.74	0.19	0.80	0.13
Doxycycline 321	ME898715	0.50	NA	NA	2.01	1.29	NA	1.24	1.51	0.75	0.74	0.53	1.00	NA
TVB-3166 342	ME898696	0.71	0.74	NA	1.56	0.38	0.58	1.19	0.84	1.12	1.31	1.39	1.52	NA
LW6 180	ME898711	0.62	NA	0.62	0.80	1.15	1.61	0.62	1.04	0.62	0.77	NA	0.99	1.65
Histidine 110 POS	ME898647	0.26	0.60	0.95	1.86	2.35	1.34	0.52	1.05	1.61	2.15	0.16	0.32	1.28
Histidine 83	ME898648	0.25	0.57	0.96	2.04	2.29	1.27	0.53	1.03	1.62	2.17	0.15	0.31	1.24
Lysine 84	ME898643	0.46	0.42	0.77	2.13	1.86	1.78	0.45	0.81	0.87	1.70	0.26	0.76	1.94
Kynurenic 144 POS	ME898657	0.70	0.71	0.89	1.32	1.18	1.10	0.51	1.45	1.32	1.61	0.42	0.98	1.70
Threonine 102	ME898620	0.57	0.59	0.98	1.58	1.50	1.12	0.74	0.95	1.02	1.66	0.51	0.85	2.14
Threonine 74 POS	ME898619	0.56	0.58	0.97	1.58	1.44	1.14	0.75	0.93	0.99	1.66	0.52	0.89	2.16
Glutamine 130	ME898642	0.51	0.60	0.94	1.47	1.34	1.15	0.63	1.09	1.16	1.46	0.53	1.16	1.21
Glutamine 84	ME898641	0.57	0.70	1.00	1.46	1.36	1.15	0.78	1.07	1.08	1.44	0.57	1.16	1.27
Valine 55	ME898618	0.50	0.51	1.05	1.82	1.60	1.19	0.68	1.12	1.09	1.79	0.47	0.72	1.63
Valine 72	ME898617	0.52	0.53	1.07	1.76	1.61	1.21	0.70	1.08	1.11	1.75	0.47	0.73	1.59
Tyrosine 123	ME898656	0.56	0.55	1.00	1.85	1.63	1.15	0.67	1.07	1.08	1.82	0.56	0.79	1.23
Tyrosine 136	ME898655	0.55	0.55	1.04	1.82	1.58	1.17	0.71	1.05	1.03	1.72	0.57	0.81	1.37
VY-7-137 233	ME898724	0.97	0.60	0.95	0.76	1.04	1.12	0.72	0.72	2.97	0.67	0.70	0.37	NA
Serine 60	ME898614	0.70	0.69	1.17	1.59	1.42	1.13	1.17	1.19	1.13	1.89	0.89	0.52	0.46
Tryptophan 118	ME898665	0.55	0.56	1.05	1.95	1.68	1.22	0.77	1.13	1.11	1.94	0.57	0.37	0.60
O-Formyl-L-carnitine 145	ME898659	0.58	0.60	1.12	1.98	1.71	1.31	0.81	1.22	1.20	1.93	0.61	0.41	0.65
Tryptophan 146	ME898664	0.59	0.59	1.14	1.99	1.74	1.29	0.82	1.20	1.15	1.97	0.60	0.40	0.66
Methionine 104	ME898644	0.68	0.71	1.11	1.73	1.56	1.31	0.88	1.15	1.17	1.64	0.73	0.61	0.69
Methionine 61	ME898645	0.63	0.66	1.09	1.83	1.65	1.33	0.83	1.12	1.11	1.75	0.70	0.60	0.64
Isoleucine 69	ME898631	0.52	0.51	0.93	1.96	1.78	1.48	0.63	1.03	1.06	1.75	0.66	0.74	0.79
Leucine 86	ME898632	0.56	0.54	1.00	1.88	1.72	1.41	0.68	1.10	1.15	1.76	0.63	0.74	0.66
VY-7-137 508	ME898723	0.84	0.80	1.06	1.69	1.50	1.38	0.98	1.35	1.74	1.68	0.84	0.23	0.02
Ornithine 70	ME898635	0.79	0.87	1.03	1.90	1.70	1.83	0.91	1.16	1.02	1.52	0.64	0.48	0.00
Citrulline 113	ME898654	0.76	0.86	1.20	2.07	1.81	1.49	0.73	1.29	1.27	1.68	0.63	0.24	0.05
Citrulline 70	ME898653	0.74	0.81	1.19	2.00	1.75	1.40	0.84	1.29	1.33	1.79	0.60	0.28	0.06
TVB-3166 116	ME898695	1.03	0.95	1.42	1.09	1.91	0.98	1.62	0.98	1.45	0.67	0.93	0.44	0.13
Cerulenin 89	ME898669	0.86	0.83	0.78	1.01	1.17	1.08	1.64	1.00	1.04	1.12	1.08	0.18	0.19
Sarcosine 30	ME898608	1.21	1.07	0.71	1.25	1.17	1.25	0.92	0.78	1.11	1.21	1.05	0.00	NA
Citraconic 113	ME898629	1.27	1.18	0.94	1.23	1.25	1.14	1.17	1.44	1.24	1.10	1.13	0.55	0.08
Pyroglutamic 84	ME898628	1.36	1.43	1.21	1.13	1.13	1.24	1.17	1.11	1.00	1.12	1.42	0.45	0.16
Glycine PAR POS	ME898605	1.26	1.05	1.49	1.38	1.30	0.86	1.37	1.38	1.29	1.53	1.05	0.12	0.20
Alanine 30	ME898609	1.33	1.17	1.18	1.34	1.28	1.37	1.02	1.27	1.21	1.33	1.15	0.00	0.01
Alanine PAR POS	ME898606	1.40	1.27	1.20	1.48	1.40	1.27	1.03	1.38	1.36	1.40	1.11	0.01	0.06
O-Acetyl-L-carnitine 145	ME898663	1.12	1.13	1.57	1.41	1.19	1.17	0.95	1.39	1.06	1.68	0.66	0.00	0.00
O-Acetyl-L-carnitine 85	ME898662	1.23	1.25	1.47	1.49	1.33	1.31	1.13	1.42	1.21	1.58	0.91	0.00	0.00
Proline 70	ME898616	1.14	1.11	1.05	1.54	1.45	1.24	0.79	1.33	1.32	1.47	0.64	0.48	0.45
Uracil 70	ME898615	0.92	1.44	1.32	0.95	1.35	1.45	0.89	1.23	1.33	1.43	0.84	0.29	0.22
N,N-Dimethylglycine 58	ME898612	1.15	1.12	1.28	1.31	1.28	1.81	1.35	0.86	0.85	1.47	1.31	0.25	0.03
Asparagine 87	ME898634	0.84	0.73	1.27	1.57	1.36	1.14	1.45	1.05	0.96	1.63	1.12	0.58	0.09
trans-4-Hydroxyproline 68	ME898630	0.90	0.91	1.10	1.42	1.34	1.09	1.20	0.97	1.02	1.44	0.98	0.98	0.00
Puro Heavy 121	ME898719	1.12	2.00	0.74	1.01	0.82	1.30	0.71	1.32	1.26	0.88	1.10	0.71	0.66
TVB-2640 412	ME898712	1.13	1.54	0.74	0.89	1.26	1.23	0.80	1.35	1.22	0.58	1.06	0.49	0.87
Urea 44	ME898602	1.40	1.37	0.92	0.83	0.95	1.14	1.19	0.80	0.88	0.74	1.54	1.28	0.02
Methotrexate 308	ME898717	1.07	0.73	1.10	0.50	0.68	0.60	1.23	0.66	1.14	1.15	1.71	1.03	0.94
Rotenone 213	ME898698	1.12	0.81	1.35	0.71	0.91	1.12	1.47	0.93	0.74	1.30	1.42	0.82	0.65
Kynurenic 162	ME898658	1.01	1.25	1.07	0.77	0.80	0.81	1.15	1.07	1.06	1.10	0.86	1.35	0.91
Thiamine 122	ME898677	1.21	1.15	1.34	0.82	0.78	0.94	1.35	1.16	1.09	1.00	1.22	0.66	1.46
Adenosylcobalamin 341	ME898734	0.88	0.73	0.36	1.15	1.25	0.19	0.89	1.60	1.54	0.53	1.38	NA	NA
O-Pelargonyl-L-carnitine 85	ME898682	0.93	1.18	0.63	1.85	1.57	0.67	0.90	2.01	1.72	0.91	1.16	0.10	0.14
Carnitine 102	ME898650	1.26	2.01	0.76	0.83	1.02	0.91	0.69	1.42	2.37	0.68	1.06	0.00	NA
Carnitine 85	ME898649	1.42	2.20	0.85	0.91	1.15	1.02	0.78	1.54	2.51	0.75	1.19	0.00	0.00
Guanosine 152	ME898680	1.70	2.02	1.16	0.79	0.84	0.72	1.34	1.91	1.64	0.74	1.44	0.01	0.02
N-Acetyl-L-methionine 144	ME898660	2.39	2.52	1.21	0.58	0.48	0.29	1.03	2.08	1.74	0.83	1.13	0.01	0.03
NADH 348	ME898728	1.85	1.55	0.70	0.86	0.72	0.26	0.80	1.32	1.58	0.79	0.56	NA	NA
NADH 649	ME898727	2.42	2.10	0.85	1.12	0.93	0.33	1.02	1.67	2.19	1.04	0.67	0.00	0.00
Inosine 137	ME898678	1.42	1.64	1.03	1.02	1.01	1.24	1.47	1.29	1.17	0.75	2.07	0.01	0.29
O-Tridecyloyl-L-carnitine 85	ME898692	1.64	0.81	1.08	1.04	0.73	0.74	2.10	1.46	0.94	0.68	1.98	0.56	0.02
Adenosylcobalamin 147	ME898733	1.73	1.33	0.81	1.28	1.24	0.48	1.52	2.04	1.30	0.52	1.87	0.07	0.09
O-Undecyloyl-L-carnitine 85	ME898686	1.64	1.06	0.97	1.17	0.86	0.64	1.75	1.76	1.23	0.92	1.94	0.12	0.03
Methylcobalamin 147	ME898729	1.45	1.59	1.18	0.88	0.91	0.89	1.75	1.33	0.97	1.47	1.05	0.09	0.97
O-Enanthyl-L-carnitine 85	ME898679	1.27	2.17	1.56	0.77	0.82	0.91	1.39	1.23	1.59	0.97	0.98	0.32	0.01
Beta-Alanine 30	ME898610	1.57	1.54	1.53	0.90	0.88	0.82	1.34	1.62	1.50	1.24	0.67	0.02	0.06
GABA 87	ME898611	2.02	1.94	1.61	0.74	0.69	0.76	1.02	1.63	1.42	1.57	0.92	0.00	0.00
Acetyl-CoA 303	ME898736	1.03	1.18	1.33	1.08	0.94	0.75	0.83	1.39	1.19	2.00	1.26	0.00	0.00
Acetyl-CoA 428	ME898737	0.93	1.10	1.18	0.94	0.83	0.68	0.79	1.25	1.08	1.74	1.15	NA	0.00
Formyl-CoA 428	ME898735	1.87	1.16	1.62	1.11	1.12	0.60	0.98	1.37	1.32	1.77	1.36	0.02	0.02
Biotin 209 POS	ME898674	1.46	1.37	1.42	1.09	1.01	0.76	1.00	1.64	1.53	1.50	1.37	0.08	0.02
Biotin 227	ME898673	1.34	1.44	1.36	1.10	1.04	0.76	1.08	1.54	1.55	1.44	1.43	0.13	0.01
ADP 97	ME898705	1.20	1.30	1.07	0.83	0.80	0.48	1.15	1.07	1.00	0.90	1.22	NA	NA
NAD+ 428	ME898726	1.42	1.33	1.35	0.73	0.63	0.43	1.36	1.15	0.99	1.09	1.52	0.00	0.00
Pantothenic 202	ME898667	1.49	1.48	1.41	0.94	0.84	0.61	1.39	1.39	1.34	1.02	1.69	0.12	0.72
ADP 136	ME898704	1.49	1.68	1.40	1.05	1.11	0.67	1.51	1.37	1.30	1.22	1.52	0.00	0.00
NAD+ 524	ME898725	1.72	1.56	1.59	0.90	0.76	0.51	1.56	1.42	1.22	1.32	1.79	0.00	0.00
N-Acetyl-L-methionine 133	ME898661	2.50	2.16	1.66	1.16	0.75	0.61	0.44	1.09	0.83	0.68	1.23	0.31	0.34
O-Propionyl-L-carnitine 85	ME898666	2.35	2.72	1.27	0.25	0.28	0.13	2.10	0.79	1.06	0.48	2.88	0.01	0.00
ATP 136	ME898721	2.19	1.98	1.33	0.46	0.36	0.18	1.75	1.60	1.46	0.91	2.11	0.00	0.00
GSH 76	ME898683	2.10	1.89	1.38	0.54	0.43	0.28	1.83	1.31	1.28	0.93	2.36	0.00	0.00
ATP 232	ME898722	1.79	1.53	1.07	0.34	0.27	0.13	1.39	1.24	1.15	0.71	1.72	NA	0.00
GSH 290	ME898684	1.75	1.59	1.11	0.40	0.30	0.19	1.46	1.00	0.99	0.69	2.17	NA	0.06
O-Butyryl-L-carnitine 85	ME898670	2.57	0.12	1.85	0.46	0.22	0.28	3.05	1.68	0.49	0.88	2.73	0.00	0.00
Octanoyl-CoA 428	ME898740	1.85	0.61	0.93	0.64	0.91	0.57	1.10	2.37	1.23	1.68	0.99	0.07	0.07
O-Caproyl-L-carnitine 85	ME898676	1.90	0.33	1.15	0.69	0.51	0.54	2.20	2.68	1.42	0.89	2.00	0.01	0.00
O-Caprylyl-L-carnitine 85	ME898681	1.57	0.57	1.03	0.73	0.79	0.53	1.69	2.91	1.49	1.04	1.63	0.04	0.23
Myristoyl-CoA 428	ME898741	2.50	0.37	1.31	0.73	0.83	0.50	1.91	1.42	0.56	1.11	1.77	0.00	0.01
O-Lauroyl-L-carnitine 85	ME898690	1.58	0.10	0.98	2.10	1.22	0.94	2.04	2.01	0.60	0.79	1.91	0.03	0.00
O-Myristoyl-L-carnitine 85	ME898694	2.03	0.05	1.10	1.63	1.18	1.36	1.96	1.82	0.49	0.88	1.81	0.01	0.00
O-Capryl-L-carnitine 85	ME898685	1.65	0.26	1.04	1.34	0.92	0.69	2.33	2.02	0.92	0.95	2.11	0.03	0.02
O-Lauroleoyl-L-carnitine 85	ME898689	1.72	0.32	0.95	1.42	0.97	0.88	2.68	1.48	0.68	0.69	2.43	0.04	0.01
O-Myristoleoyl-L-carnitine 85	ME898693	1.77	0.18	0.87	1.71	1.07	1.07	1.99	1.65	0.74	0.67	2.57	0.03	0.00

Factors:

F1	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:1 uM Fasnall
F2	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:1 uM Fasnall + 1 uM GSK2194069
F3	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:1 uM Fasnall + 5 mM DMM
F4	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:40 uM Fasnall
F5	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:40 uM Fasnall + 1 uM GSK2194069
F6	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:40 uM Fasnall + 5 mM DMM
F7	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:5 mM DMM
F8	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:5 uM Fasnall
F9	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:5 uM Fasnall + 1 uM GSK2194069
F10	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:5 uM Fasnall + 5 mM DMM
F11	Sample source:BT-474 breast cancer cells \| Sample Type:Intracellular \| Drug Treatment:Control
F12	Sample source:NA \| Sample Type:Medium \| Drug Treatment:NA
F13	Sample source:NA \| Sample Type:QC \| Drug Treatment:NA

Data matrix