Molecule ID: 71464570

IUPAC Name: 3-[(Z)-17-carboxyheptadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.

SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O

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

InChI: InChI=1S/C25H45NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h4-5,22H,6-21H2,1-3H3,(H-,27,28,29,30)/b5-4-

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 6.1