Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003434)

(Analysis AN005641)

Metabolite	Structure	F1	F2	F3	F4	F5
Glucono-1,5-lactone 129	ME898819	1.12	0.35	1.78	0.53	3.60
Phenylalanine 147	ME898799	1.53	1.27	1.23	0.56	4.96
Phenylalanine 72	ME898800	1.38	1.10	1.13	0.53	4.83
Ascorbic 157	ME898816	0.59	1.12	0.50	0.96	5.28
Riboflavin 243	ME898877	0.69	0.57	0.67	0.99	5.18
Glucose 59	ME898821	0.60	0.57	1.41	0.77	5.31
Glucose 89	ME898825	0.62	0.59	1.43	0.76	5.09
Asparagine 113	ME898777	0.86	0.40	1.04	0.96	5.65
Glucose 71	ME898822	0.59	0.55	1.39	0.75	5.78
Tartrazine 2- 211	ME898846	2.03	3.64	0.40	0.20	7.18
HEPES 107	ME898848	0.00	0.00	0.01	0.00	10.95
Butyric PAR	ME898749	0.98	0.94	0.65	0.36	7.56
myo-Inositol 161	ME898823	1.14	1.25	0.74	0.77	7.83
Pyruvic 32	ME898748	0.54	0.64	0.43	1.16	9.12
Glutamic 102	ME898790	0.94	1.08	0.82	0.65	10.10
Glutamic 128	ME898791	0.97	1.14	0.89	0.57	10.23
Cystine 120	ME898849	1.70	0.57	0.55	0.76	9.67
Cystine 74	ME898850	1.69	0.56	0.56	0.78	9.36
Oxaloacetic 87	ME898776	5.90	0.61	0.31	0.51	0.14
3-Hydroxybutyric 17	ME898756	4.77	2.29	0.43	0.28	0.02
3-Hydroxybutyric 59	ME898758	5.09	2.70	0.47	0.21	NA
Glucose 6-phosphate 139	ME898858	3.81	1.04	0.43	0.56	NA
N-Acetylglycine 74	ME898763	3.56	2.99	1.17	0.14	0.02
Myristic PAR	ME898845	3.18	2.16	0.89	0.56	0.09
Palmitoleic PAR	ME898853	3.11	2.63	1.08	0.37	0.01
3-Hydroxyisobutyric 73	ME898759	2.87	1.72	1.29	0.46	0.00
Palmitic PAR	ME898854	2.60	2.18	0.96	0.66	0.06
2-Hydroxybutyric 17	ME898755	3.51	1.28	1.60	0.29	NA
2-Hydroxybutyric 57	ME898757	2.73	1.65	1.78	0.15	0.11
Cholic 343	ME898881	3.26	1.89	1.73	0.03	0.00
3PGA 97	ME898834	2.14	3.85	0.83	0.55	0.10
NADP+ 620	ME898896	2.16	4.90	0.95	0.25	0.19
NAD+ 540	ME898892	1.50	2.32	1.99	0.11	0.01
PEP 79	ME898802	1.60	3.32	1.67	0.23	0.02
HMG-CoA 408	ME898918	0.75	3.02	0.88	0.65	0.91
Succinyl-CoA 408	ME898917	1.14	2.99	0.79	0.84	0.40
NADP+ 134	ME898897	0.63	1.93	0.82	NA	NA
NADP+ 408	ME898898	1.23	2.67	0.41	0.15	NA
FAICAR 79	ME898876	0.61	0.31	0.17	1.91	0.26
Fasnall 178	ME898864	0.03	0.00	0.04	2.28	0.01
fMet 128	ME898818	0.23	0.19	0.29	2.07	0.01
Lipoic 137	ME898842	0.56	NA	1.68	NA	1.32
Propionyl-CoA 408	ME898910	0.93	0.89	1.62	0.63	1.24
Cellobiose 161	ME898867	0.71	0.41	1.72	0.78	1.69
Trehalose 59	ME898869	0.53	0.48	1.41	0.90	2.27
Fructose-1,6-bisphosphate 97	ME898865	0.71	0.40	0.85	1.24	1.59
Mannitol 89	ME898828	0.67	0.33	1.07	1.29	1.48
Sorbitol 71	ME898829	0.62	0.32	1.05	1.31	1.64
Citraconic 85	ME898773	0.58	0.55	0.53	1.43	1.42
Homocysteic 80	ME898831	0.62	0.48	0.69	1.46	1.18
Ascorbic 79	ME898817	0.65	0.22	0.39	1.40	1.65
Penicillin G 289	ME898863	0.70	0.61	0.50	1.35	1.80
Formic PAR	ME898742	0.92	1.06	1.15	0.89	2.48
Benzoic 77	ME898768	0.65	0.63	0.78	1.11	2.85
Maleic 71	ME898761	0.77	0.64	0.62	1.03	2.66
Acetic PAR	ME898743	2.71	0.62	0.81	0.86	1.51
Acetic PAR ATTN	ME898744	2.74	0.66	0.86	0.83	1.23
Xanthosine 151	ME898860	1.83	0.30	2.53	0.07	0.00
CDP	ME898878	1.38	1.81	0.38	1.33	0.51
Phosphocreatine 79	ME898843	2.15	2.21	0.47	1.11	0.01
alpha-Cyclodextrin 161	ME898921	1.74	1.64	0.59	0.53	NA
S-2-hydroxyisocaproic 113	ME898779	1.95	1.28	0.63	0.56	0.20
Glycerol 1-phosphate 79	ME898807	1.18	1.61	1.49	0.75	0.06
UDP-glucose 323	ME898887	1.36	2.17	1.24	0.79	0.00
Ethanolamine phosphate 63	ME898785	1.20	1.65	1.20	0.89	0.02
Ethanolamine phosphate 79	ME898784	1.32	1.89	1.07	0.95	0.05
UDP-glucose 273	ME898888	1.25	1.89	1.13	0.72	NA
Stearic PAR	ME898859	2.11	1.55	1.34	0.62	0.14
Deoxyuridine 111	ME898844	1.73	1.91	1.34	0.67	0.01
FAD 79	ME898903	1.88	1.74	1.23	0.74	0.02
N-Acetylleucine 130	ME898810	2.25	1.93	1.47	0.45	0.04
O-Phospho-L-serine 97	ME898832	2.18	2.18	1.21	0.49	0.32
Succinic 73	ME898764	1.48	0.19	1.84	0.70	0.01
Succinic 99	ME898765	1.49	0.19	1.83	0.71	0.02
UDP-N-acetyl-D-glucosamine 79	ME898889	1.56	1.27	1.51	0.71	0.02
Uric 124	ME898803	1.59	1.18	1.51	0.72	0.00
Uric 96	ME898804	1.40	1.06	1.37	0.64	NA
Lactic 71	ME898752	1.33	1.01	1.53	0.80	0.00
Lactic 87	ME898751	1.41	1.16	1.59	0.72	0.00
FAD 517	ME898904	1.60	1.45	1.04	0.72	NA
O-Acetylserine 116	ME898789	1.57	1.37	1.26	0.87	0.02
EDTA 273	ME898861	1.47	1.31	1.33	0.85	0.00
Taurine 80	ME898769	1.46	1.37	1.25	0.90	0.00
Citric/Isocitric 173	ME898839	1.83	0.78	1.21	0.90	0.02
Xanthine 108	ME898792	1.90	0.37	1.52	0.78	0.00
DHAP 79	ME898805	1.90	0.81	1.55	0.68	0.00
DHAP 97	ME898806	1.82	0.61	1.60	0.46	NA
Phenyllactic 147	ME898801	1.40	0.86	1.63	0.65	0.17
Uridine 111	ME898851	1.46	0.63	1.75	0.70	0.00
Glucose 1-phosphate 151	ME898856	1.65	1.06	1.68	0.53	0.36
N-Formylleucine 114	ME898795	1.76	0.86	1.38	0.77	0.41
NADH 408	ME898894	1.55	1.05	2.01	0.26	0.09
Hippuric 134	ME898820	1.98	0.91	1.90	0.40	0.06
Methylmalonic 55	ME898766	2.42	0.99	1.77	0.26	0.11
Methylmalonic 73	ME898767	2.35	0.70	1.78	0.28	0.15
NADPH 328	ME898900	1.92	0.60	0.71	NA	NA
Glucose 6-phosphate 97	ME898857	2.71	1.34	0.58	1.07	0.03
Malonic 59	ME898754	2.56	1.09	1.00	0.72	0.52
S-2-hydroxyisocaproic 85	ME898778	2.44	1.30	1.08	0.76	0.16
cis-Aconitic 111	ME898812	2.86	1.14	1.06	0.72	0.00
cis-Aconitic 85	ME898811	2.82	1.12	1.03	0.73	0.07
Isocitric 117	ME898837	2.46	0.87	1.02	0.82	0.01
Isocitric 73	ME898836	2.43	0.86	1.08	0.86	0.01
Citric 87	ME898835	2.53	0.86	1.24	0.69	0.04
Citric/Isocitric 111	ME898838	2.39	0.96	1.25	0.73	0.02
Acetyl-CoA 408	ME898908	NA	0.58	1.31	0.17	NA
Butyryl-CoA 408	ME898912	NA	0.56	1.36	0.62	NA
Coenzyme A 408	ME898902	0.25	0.33	1.93	0.18	NA
Acetyl-CoA 461	ME898909	0.88	0.23	1.51	0.06	NA
NAD+ 273	ME898893	0.47	0.72	1.39	NA	NA
Indole-3-carboxylic 116	ME898796	1.37	1.43	1.52	0.66	0.69
NADPH 408	ME898899	1.16	1.64	1.56	0.54	0.89
Formyl-CoA 408	ME898905	0.87	1.64	1.05	0.87	0.81
Sunset Yellow 2- 171	ME898840	1.45	1.51	1.04	0.84	0.76
[D3] Acetic PAR	ME898745	1.59	0.92	1.03	0.98	0.88
Valeric PAR	ME898753	1.40	1.13	0.73	1.08	1.51
Acetyl-CoA 79	ME898907	0.82	1.36	1.87	0.55	0.12
Coenzyme A 79	ME898901	1.01	1.21	1.74	0.54	0.39
Sucrose 89	ME898868	0.36	0.51	1.50	1.07	0.08
N-Acetyl-L-aspartic 88	ME898813	1.17	1.24	1.40	0.89	0.01
AMP 79	ME898870	1.08	1.22	1.31	0.98	0.00
IMP 79	ME898872	1.03	1.22	1.31	0.99	0.01
Malonyl-CoA 408	ME898915	0.63	1.30	1.18	1.06	0.24
GSSG 179	ME898891	0.78	1.08	1.15	1.18	0.01
GSSG 306	ME898890	0.85	1.19	1.17	1.13	0.02
N-Acetylcysteine 84	ME898797	0.68	0.54	1.56	0.95	0.30
Formyl-CoA 79	ME898906	0.86	0.76	1.65	0.78	0.24
Glycerol 3-phosphate 79	ME898809	0.82	0.79	1.56	0.95	0.00
Mannose 59	ME898826	0.66	0.75	1.72	0.93	NA
Mannose 95	ME898827	0.66	0.79	1.65	0.91	NA
Methylcrotonyl-CoA 79	ME898913	0.79	0.60	1.15	1.20	0.11
AMP 193	ME898871	0.93	1.03	1.23	0.85	NA
N-Acetyl-L-aspartic 156	ME898814	0.78	0.83	1.23	0.93	NA
Glucose 1-phosphate 79	ME898855	1.12	0.59	1.46	0.91	NA
Fumaric 71	ME898760	1.02	0.83	1.38	1.01	0.02
Malic 115	ME898782	0.97	0.78	1.35	1.05	0.02
Malic 71	ME898783	0.96	0.79	1.36	1.05	0.01
UDP 79	ME898880	0.70	0.91	0.48	1.67	0.11
Ethyl sulfate 80	ME898771	0.79	0.92	0.71	1.20	NA
Methylcrotonyl-CoA 408	ME898914	0.74	0.91	0.71	1.28	NA
GMP 79	ME898875	0.86	1.18	0.81	1.36	0.08
UDP 111	ME898879	0.86	1.08	0.63	1.50	0.07
Mevalonate pyrophosphate 79	ME898862	0.61	0.47	0.49	1.74	0.17
dGDP 79	ME898882	0.48	0.43	0.65	1.71	0.02
UTP 79	ME898886	0.39	0.56	0.73	1.62	0.09
Lauroyl-CoA 408	ME898920	0.50	0.68	0.75	1.35	0.34
Myristoyl-CoA 408	ME898923	0.38	0.51	0.84	1.29	0.38
Palmitoyl-CoA (16:0) 79	ME898925	0.78	0.68	0.68	1.34	0.31
Butyryl-CoA 79	ME898911	0.67	0.69	0.79	1.50	0.10
Ethyl sulfate 97	ME898770	0.71	0.48	0.87	1.40	0.18
Ketoglutaric 101	ME898787	0.87	0.57	0.87	1.40	0.25
Palmitoleyl-CoA (16:1) 79	ME898924	0.38	0.62	0.64	1.39	NA
Glyoxylic 45	ME898746	0.58	0.51	0.66	1.33	0.13
Propionic PAR	ME898747	0.70	0.55	0.53	1.41	0.11
Fructose 89	ME898824	1.09	0.81	1.18	1.08	1.01
Saccharin 42	ME898830	0.92	0.98	1.05	0.96	1.02
Pemetrexed 297	ME898883	0.59	0.58	0.82	1.10	0.79
Oleoyl-CoA (18:1) 79	ME898926	0.74	1.01	0.89	1.24	0.97
Itaconic 41	ME898775	0.90	0.71	0.82	1.18	0.90
Oxalic 61	ME898750	0.75	0.74	0.82	1.14	1.06
Citrulline 131	ME898815	1.34	0.73	1.12	1.13	0.01
Orotic 111	ME898793	1.23	0.90	0.74	1.38	0.03
Itaconic 85	ME898774	1.24	0.50	1.12	1.04	0.53
Ketoglutaric 57	ME898788	1.06	0.61	1.29	1.00	0.48
Octanoic PAR	ME898786	1.00	0.83	0.58	1.39	0.61
C75 209	ME898852	1.29	1.07	0.92	1.07	0.53
Orotic 67	ME898794	1.08	0.79	0.91	1.26	0.40
Folic 311	ME898885	0.01	0.01	0.01	0.01	28.26
Lipoic 171	ME898841	0.33	0.20	0.21	0.10	26.51
HEPES 80	ME898847	0.00	0.00	0.00	0.00	19.99
Phenol Red 93	ME898873	0.00	0.00	0.00	0.00	17.97
Pyroglutamic 82	ME898772	0.96	2.94	0.40	0.28	14.59
Aspartic 115	ME898781	0.37	0.47	0.48	0.79	14.40
Aspartic 88	ME898780	0.36	0.49	0.46	0.80	14.96

Factors:

F1	Sample source:BT-474 Xenograft in an NSG mouse \| Sample Type:Tumor \| Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus
F2	Sample source:BT-474 Xenograft in an NSG mouse \| Sample Type:Tumor \| Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus
F3	Sample source:Murine plasma - Pharmacokinetics experiment \| Sample Type:Plasma \| Drug Treatment:10 mg/kg Fasnall
F4	Sample source:Murine plasma spiked with Fasnall \| Sample Type:Plasma-based standard \| Drug Treatment:NA
F5	Sample source:NA \| Sample Type:QC \| Drug Treatment:NA

Data matrix