Molecule ID: 132274114

IUPAC Name: (3S)-3-[(E)-octadec-11-enoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has a role as a human xenobiotic metabolite. It is an O-octadecenoylcarnitine and an O-acyl-D-carnitine. It derives from a trans-vaccenic acid.

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

SELFIES: [C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 7.9