Molecule

hexanoyl-L-carnitine

AlkaPlorer ID: AK553132

Synonym: None

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

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

InChI: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1

InChIKey: VVPRQWTYSNDTEA-LLVKDONJSA-N

PubChem CID: 3246938

LOTUS: LTS0223391

SuperNatural Ⅲ: SN0401322-01

NPASS: NPC324591

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pseudo-nitzschia multistriata	Pseudo-nitzschia	Bacillariaceae	Bacillariales	Bacillariophyceae	Bacillariophyta	None	Eukaryota

Molecule Weight: 259.34599999999995

TPSA？: 66.43

MolLogP？: 0.3247000000000011

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
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	398.1	nM	None

AKRT ID	Reaction	Reaction Link ID
AKRT007924	CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CCCCCC(=O)[32S].C[N+](C)(C)CC(O)CC(=O)O	None
AKRT007925	CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)CC(O)CC(=O)O	enzymemap_31693
AKRT007926	CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)C[C@H](O)CC(=O)O	enzymemap_28754
AKRT007935	CCCCCC(=O)[32S].C[N+](C)(C)CC(O)CC(=O)O>>CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	None
AKRT007943	CCCCCC(=O)[CoA].C[N+](C)(C)CC(O)CC(=O)O>>CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	enzymemap_31693
AKRT007944	CCCCCC(=O)[CoA].C[N+](C)(C)C[C@H](O)CC(=O)O>>CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	44972
AKRT024924	[CoA].CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CCCCCC(=O)[CoA]	enzymemap_28754