Molecule

L-octanoylcarnitine

AlkaPlorer ID: AK325257

Synonym: None

IUPAC Name: (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate

SMILES: CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1

InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N

PubChem CID: 11953814

SuperNatural Ⅲ: SN0058460-01

NPASS: NPC70410

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Clematis chinensis	Clematis	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ephedra sinica	Ephedra	Ephedraceae	Ephedrales	Gnetopsida	Streptophyta	Viridiplantae	Eukaryota
Vincetoxicum pycnostelma	Vincetoxicum	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Curcuma longa	Curcuma	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Curcuma aromatica	Curcuma	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Angelica pubescens	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bupleurum chinense	Bupleurum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hericium erinaceus	Hericium	Hericiaceae	Russulales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Zingiber officinale	Zingiber	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus mume	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sophora flavescens	Sophora	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 287.4

TPSA？: 66.43

MolLogP？: 1.1049000000000002

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cytochrome P450 1A2	AC50	31622.78	nM	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None

AKRT ID	Reaction	Reaction Link ID
AKRT008098	CCCCCCCC(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)O>>CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	MNXR129494
AKRT008114	CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CCCCCCCC(=O)O	enzymemap_52289
AKRT008115	CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CCCCCCCC(=O)[32S].C[N+](C)(C)C[C@H](O)CC(=O)O	None
AKRT008116	CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)C[C@H](O)CC(=O)O	enzymemap_28745
AKRT008121	CCCCCCCC(=O)[32S].C[N+](C)(C)C[C@H](O)CC(=O)O>>CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	None
AKRT008130	CCCCCCCC(=O)[CoA].C[N+](C)(C)C[C@H](O)CC(=O)O>>CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CARNITINE-O-OCTANOYLTRANSFERASE-RXN
AKRT024926	[CoA].CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CCCCCCCC(=O)[CoA]	enzymemap_28745