Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Multi-omics based identification of specific biochemical changes associated with PfKelch13-mutant artemisinin resistant Plasmodium (Study ST000546)

HILIC NEGATIVE ION MODE (Analysis AN000833)

Metabolite	Structure	F1	F2	F3	F4
Raffinose	ME160934	0.33	0.73	0.30	2.23
PE(P-38:4)	ME160948	0.40	0.35	0.26	2.49
Dide-O-methylsimmondsin	ME160943	0.34	0.41	0.31	2.46
D-Glucosamine	ME160981	0.30	0.37	0.33	2.51
Allogibberic acid	ME161003	0.36	0.34	0.32	2.49
sn-Glycerol 3-phosphate	ME160994	0.33	0.35	0.31	2.51
D-Gluconic acid	ME161038	0.35	0.37	0.37	2.44
Citrate	ME161081	0.39	0.32	0.36	2.45
octulose 8-phosphate	ME161125	0.35	0.30	0.40	2.46
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate	ME161124	0.33	0.33	0.45	2.42
Psychosine	ME161033	0.27	0.39	0.42	2.44
D-Xylonate	ME161104	0.26	0.23	0.27	2.68
D-Sorbitol	ME161021	0.27	0.30	0.29	2.60
Taurine	ME161035	0.28	0.31	0.33	2.56
PE(P-40:4)	ME160969	0.49	0.35	0.29	2.40
UDP-glucuronate	ME161103	0.53	0.31	0.36	2.35
4-oxo-4-(3-pyridyl)-butanoate	ME161140	0.41	0.32	0.49	2.34
D-Erythrose	ME161130	0.35	0.39	0.54	2.30
Imidazole-4-acetaldehyde	ME161054	0.45	0.46	0.49	2.20
Asp-Trp-Asp-Gln	ME161008	0.40	0.48	0.45	2.25
2-Dehydro-3-deoxy-D-gluconate	ME161044	0.41	0.43	0.43	2.30
3-beta-D-Galactosyl-sn-glycerol	ME161025	0.40	0.43	0.43	2.30
Phosphocreatine	ME160942	0.38	0.49	0.34	2.33
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid	ME161068	0.47	0.38	0.40	2.31
Betaine	ME160982	0.39	0.42	0.38	2.36
N-Acetyl-D-glucosaminate	ME161050	0.43	0.38	0.36	2.37
LysoPA(18:0)	ME160945	0.55	0.53	0.38	2.15
Orotidine	ME160998	0.53	0.53	0.44	2.12
2,3-Bisphospho-D-glycerate	ME161071	0.61	0.42	0.45	2.14
Cyclic 2,3-bisphospho-D-glycerate	ME161110	0.58	0.38	0.46	2.19
5-Acetyl-2,4-dimethyloxazole	ME161041	0.74	0.65	0.63	1.74
L-Aspartate	ME161049	0.71	0.65	0.65	1.75
PE(31:4)	ME160987	0.73	0.72	0.63	1.69
(Z)-4-Hydroxyphenylacetaldehyde-oxime	ME161030	0.74	0.70	0.66	1.68
Fumarate	ME161079	0.68	0.60	0.65	1.81
Sulfate	ME161089	0.71	0.58	0.68	1.77
PA(18:1(9Z)/0:0)	ME161036	0.59	0.69	0.65	1.80
PI(36:4)	ME161026	0.66	0.65	0.61	1.81
[PS(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	ME160971	0.72	0.73	0.55	1.75
Gln-Leu-Lys-Tyr	ME160949	0.76	0.67	0.49	1.81
cis-(homo)3aconitate	ME160963	0.73	0.66	0.53	1.81
PS(40:5)	ME160962	0.73	0.67	0.51	1.82
4-Amino-4-deoxychorismate	ME161051	0.71	0.62	0.60	1.81
PA(36:3)	ME160991	0.71	0.65	0.56	1.81
PA(34:2)	ME161010	0.72	0.62	0.56	1.83
(R,R)-Tartaric acid	ME161000	0.73	0.61	0.55	1.83
D-Xylonolactone	ME161016	0.86	0.58	0.49	1.80
4-Hydroxyphenylacetylglycine	ME161077	0.77	0.55	0.59	1.82
Phosphoenolpyruvate	ME161043	0.78	0.56	0.56	1.83
Orthophosphate	ME160974	0.75	0.59	0.49	1.88
3-Phospho-D-glycerate	ME161018	0.81	0.54	0.51	1.86
nonulose 9-phosphate	ME161022	0.78	0.55	0.51	1.87
LysoPA(16:0)	ME161028	0.53	0.54	0.52	2.06
N-Acetyl-D-glucosamine 6-phosphate	ME161017	0.56	0.56	0.53	2.02
D-Sedoheptulose 7-phosphate	ME161085	0.65	0.45	0.51	2.04
melibionate	ME161067	0.61	0.49	0.51	2.04
Phosphoramidate	ME160977	0.61	0.54	0.45	2.05
Bergaptol	ME160960	0.66	0.56	0.45	2.00
Cholesterolsulfate	ME161031	0.64	0.54	0.50	1.99
sn-glycero-3-Phosphoethanolamine	ME161027	0.63	0.53	0.51	2.00
4-Methyl-2-oxopentanoate	ME160995	0.62	0.66	0.56	1.88
LysoPE(20:4)	ME161072	0.63	0.57	0.59	1.91
deacetylcolchicine	ME160947	0.71	0.59	0.43	1.95
Gravacridonetriol glucoside	ME160950	0.62	0.62	0.47	1.96
PS(38:4)	ME160961	0.65	0.60	0.46	1.96
PA(36:4)	ME160968	0.63	0.63	0.50	1.93
PE(38:5)	ME160951	0.66	0.63	0.47	1.93
PE(36:3)	ME161002	0.68	0.58	0.52	1.91
[SP] Sphing-4-enine-1-phosphate	ME160978	0.69	0.57	0.49	1.86
7-Methyl-3-oxooctanoyl-CoA	ME161069	0.72	0.52	0.55	1.91
D-Glucuronate	ME161048	0.72	0.51	0.50	1.96
Asn-Met-Thr-Asp	ME161128	0.59	0.55	0.73	1.84
Sanguinarine	ME161070	0.53	0.58	0.60	1.97
D-Glycerate	ME161107	0.48	0.52	0.65	2.02
[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid	ME161093	0.50	0.53	0.63	2.00
Icosadienoic acid	ME161148	1.02	0.62	1.05	1.46
(S)-Lactate	ME161098	0.61	0.81	0.93	1.49
Melibiitol	ME161066	0.63	0.78	0.79	1.60
PS(18:0)	ME161092	0.74	0.73	0.81	1.55
2-Oxoglutarate	ME160937	0.92	1.03	0.64	1.31
[FA (20:1)] 11Z-eicosenoic acid	ME161005	0.93	0.87	0.75	1.34
1-18:2-2-18:2-monogalactosyldiacylglycerol	ME161020	0.84	0.91	0.83	1.31
[PE(18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	ME160986	0.89	0.96	0.81	1.26
2-C-Methyl-D-erythritol 4-phosphate	ME161101	1.00	0.66	0.79	1.41
Benzyl sulfate	ME161120	0.87	0.71	0.88	1.38
LysoPE(22:5)	ME161105	0.90	0.73	0.85	1.39
FA (19:1)	ME161102	0.79	0.78	0.90	1.40
L-Cysteate	ME161129	0.80	0.70	0.92	1.44
CMP-2-aminoethylphosphonate	ME161042	0.81	0.83	0.77	1.45
UDP-N-acetyl-D-galactosamine	ME161014	0.84	0.86	0.78	1.39
PI(34:2)	ME161039	0.87	0.77	0.73	1.47
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine	ME161045	0.95	0.76	0.75	1.40
LysoPE(18:2)	ME161144	0.75	0.72	1.09	1.33
[FA (18:1)] 9Z-octadecenoic acid	ME161109	0.91	0.83	0.99	1.20
LysoPE(18:0)	ME161116	0.92	0.81	1.00	1.20
Sambutoxin	ME161134	0.86	0.73	0.98	1.32
D-Fructose	ME161080	0.92	0.78	0.90	1.30
[FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid	ME161075	0.88	0.84	0.90	1.28
LacCer(d32:1)	ME160935	0.88	0.94	0.49	1.51
Sucrose monopalmitate	ME160936	0.93	1.09	0.61	1.57
D-Ribose 5-phosphate	ME161040	1.00	0.50	0.50	1.75
FA(16:0)	ME161088	0.96	0.47	0.52	1.79
PE(30:4)	ME160985	0.79	0.79	0.69	1.55
ancymidol	ME161023	0.81	0.74	0.69	1.57
[PA(16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate	ME161013	0.81	0.76	0.69	1.56
3-Oxopropanoate	ME161086	0.84	0.61	0.71	1.63
N-D-Glucosylarylamine	ME161009	0.81	0.68	0.64	1.65
FA (20:0)	ME161012	0.90	0.63	0.55	1.69
Acetyl phosphate	ME160938	0.88	0.78	0.49	1.64
FA hydroxy(10:0)	ME160944	0.96	0.71	0.51	1.62
Met-Thr-Asp	ME161006	1.11	0.62	0.57	1.52
Miroestrol	ME160999	0.96	0.71	0.63	1.53
1-Sinapoyl-D-glucose	ME161138	0.87	0.86	1.20	1.06
FA (20:4)	ME161121	0.98	0.86	1.10	1.05
[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid	ME161099	0.91	0.94	1.05	1.07
Icosatrienoic acid	ME161106	0.96	0.89	1.04	1.09
(S)-Malate	ME161100	1.10	0.88	1.01	1.00
Glycochenodeoxycholate	ME161073	1.06	0.89	0.96	1.08
Ser-Ser-Ser	ME161074	1.06	0.88	0.95	1.08
Kinobscurinone	ME161057	0.98	1.04	1.02	0.97
N-Acetyl-D-mannosaminolactone	ME161113	0.96	0.98	1.17	0.92
6-Phospho-D-gluconate	ME161083	1.32	0.78	0.85	1.04
Pyridoxine phosphate	ME160967	1.32	0.94	0.77	0.91
Cholate	ME160983	1.12	1.05	0.85	1.02
PI(38:5)	ME161001	1.15	0.98	0.85	1.01
PS(38:5)	ME160954	1.21	0.96	0.72	1.08
PS(38:6)	ME160956	1.08	1.03	0.75	1.11
Hydroxymethylphosphonate	ME161011	1.22	0.86	0.75	1.13
UDP-glucose	ME161034	1.20	0.79	0.74	1.20
D-Mannitol 1-phosphate	ME161024	1.00	0.86	0.82	1.24
[PI(18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1^-myo-inositol)	ME161019	1.10	0.81	0.76	1.25
Cys-Leu-Cys-Tyr	ME161007	1.29	0.98	0.90	0.50
LysoPE(20:5)	ME161111	1.19	0.96	1.15	0.69
PI(36:3)	ME161078	1.12	0.99	1.05	0.88
2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan	ME161076	1.13	1.02	1.10	0.81
Phenolsulfonphthalein	ME161052	1.16	1.05	1.07	0.79
3-Cyano-L-alanine	ME160952	1.13	1.29	0.96	0.72
Glycerol	ME160959	1.09	1.25	0.91	0.81
PS(36:4)	ME160997	1.18	1.10	0.91	0.85
D-Glucose 6-phosphate	ME160984	1.24	1.14	0.96	0.74
PE(14:0/20:2(11Z,14Z))	ME160970	1.19	1.21	0.96	0.73
5-L-Glutamylglycine	ME160993	1.06	1.33	1.10	0.63
[PE(18:1/16:0)] 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	ME160989	0.99	1.25	1.05	0.78
Phosphodimethylethanolamine	ME160953	1.26	1.20	0.86	0.03
Asn-Ser	ME160979	1.03	1.10	0.87	NA
PG(54:0)	ME160939	1.07	1.16	0.77	NA
Asp-Phe-Pro-Tyr	ME160958	1.36	0.92	0.71	NA
Asp-Ser-Tyr-Tyr	ME161094	1.31	0.79	0.89	NA
ADP-ribose	ME161055	1.17	0.94	0.89	NA
PG(40:5)	ME161037	1.14	0.94	0.92	NA
Val-Pro	ME161060	0.91	1.06	1.03	NA
N-Succinyl-L-glutamate	ME161056	0.88	1.07	1.05	NA
[PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1^-myo-inositol)	ME161053	0.86	1.08	1.07	NA
Asp-Gln	ME161084	0.74	1.06	1.19	NA
gamma-L-Glutamyl-D-alanine	ME161058	0.78	1.13	1.09	NA
Histidinyl-Asparagine	ME161046	0.75	1.16	1.09	NA
Ala-Lys-Asp-Pro	ME160964	0.72	1.32	0.96	NA
Met-Met-Ala	ME160990	0.73	1.28	0.99	NA
N-Acetyl-L-citrulline	ME160976	0.73	1.28	0.99	NA
CMP	ME160946	0.94	1.24	0.80	NA
[PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1^-myo-inositol)	ME160966	0.90	1.18	0.92	NA
Ala-Glu-Ala-Glu	ME160975	0.82	1.24	0.94	NA
Ile-Thr	ME160973	0.86	1.23	0.91	NA
Arg-Cys-Cys-Tyr	ME161150	1.17	0.65	1.18	NA
L-Cysteine	ME161143	1.13	0.74	1.13	NA
2-16:0-lysoPG	ME161149	0.87	0.80	1.33	NA
PG(34:3)	ME161142	0.86	0.86	1.27	NA
LysoPE(18:3)	ME161146	0.92	0.81	1.26	NA
1-thio-beta-D-glucose	ME161147	0.90	0.83	1.27	NA
[PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1^-sn-glycerol)	ME161145	0.89	0.82	1.29	NA
Phaeantharine	ME161126	0.82	0.99	1.19	NA
AMCC	ME161135	0.86	0.90	1.24	NA
[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1^-sn-glycerol)	ME161132	0.85	0.93	1.22	NA
N-Amidino-L-glutamate	ME161096	1.03	0.93	1.04	NA
PG(40:6)	ME161064	1.02	0.97	1.00	NA
Sinalbin	ME161091	1.08	0.90	1.02	NA
Gln-Met-Met-Thr	ME161119	1.05	0.86	1.08	NA
Ile-His-Val	ME161118	1.09	0.86	1.05	NA
PG(38:6)	ME161095	0.91	0.98	1.11	NA
D-4^-Phosphopantothenate	ME161114	0.98	0.92	1.10	NA
Glycyl-Serine	ME161115	0.95	0.92	1.12	NA
PG(36:5)	ME161108	0.93	0.95	1.12	NA
PG(33:1)	ME161127	1.00	0.86	1.13	NA
1-Deoxy-D-altro-heptulose 7-phosphate	ME161141	0.97	0.84	1.19	NA
PG(36:3)	ME161137	0.93	0.87	1.20	NA
Ala-Gly-Tyr	ME161059	1.27	1.17	1.19	0.06
PG(34:2)	ME161136	1.10	1.07	1.46	0.05
PG(36:4)	ME161131	1.00	1.02	1.31	0.03
2-Oxoglutaramate	ME161063	1.03	1.43	1.54	0.25
L-beta-aspartyl-L-serine	ME161062	0.89	1.64	1.59	0.17
Cys-Lys-Ser-Ser	ME160957	1.06	1.64	1.20	0.32
(S)-ATPA	ME160972	1.13	1.60	1.25	0.27
Hydantoin-5-propionate	ME160940	1.28	1.76	1.15	0.10
Ala-Ser	ME160980	1.06	1.75	1.40	0.09
N2-Succinyl-L-ornithine	ME160992	1.21	1.67	1.38	0.05
N-Acetylmethionine	ME161087	1.13	1.25	1.44	0.39
Sulfoacetaldehyde	ME161133	1.16	1.14	1.50	0.40
PG(34:1)	ME161139	1.23	1.18	1.62	0.23
PG(36:2)	ME161122	1.34	1.26	1.58	0.11
(S)-Dihydroorotate	ME161123	1.47	1.20	1.53	0.10
Orotate(Fragment)	ME161112	1.36	1.23	1.40	0.26
Maleamate	ME161090	1.52	1.13	1.24	0.33
PI(36:2)	ME161047	1.31	1.24	1.23	0.41
PIP(36:1)	ME161082	1.30	1.17	1.31	0.42
PG(36:1)	ME161061	1.40	1.23	1.26	0.33
PS(18:0/18:1(9Z))	ME161029	1.40	1.22	1.15	0.41
PS(34:1)	ME160955	1.30	1.31	0.96	0.57
Cyclic ADP-ribose	ME160996	1.32	1.21	1.02	0.59
N-Acetyl-L-glutamate	ME161015	1.36	1.20	1.06	0.54
[PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	ME161032	1.33	1.23	1.10	0.51
HEPES	ME161097	1.39	1.04	1.20	0.53
PE(36:1)	ME161065	1.20	1.16	1.20	0.59
Succinyladenosine	ME161117	1.19	1.04	1.28	0.49
PI(36:1)	ME161004	1.52	1.38	1.20	0.17
L-prolyl-L-glycine	ME160941	1.26	1.44	0.94	0.36
PI(40:5)	ME160988	1.52	1.25	1.04	0.40
PS(34:2)	ME160965	1.41	1.20	0.90	0.23

Factors:

F1	Artemisinin resistant:Resistant \| PfKelch13 mutation:C580Y
F2	Artemisinin resistant:Resistant \| PfKelch13 mutation:R539T
F3	Artemisinin resistant:Sensitive \| PfKelch13 mutation:WT
F4	Artemisinin resistant:Uinfected red blood cells \| PfKelch13 mutation:Control

Data matrix