Molecule ID: 71464574

IUPAC Name: 3-(17-carboxyheptadecanoyloxy)-4-(trimethylazaniumyl)butanoate

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

SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=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/C25H47NO6/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/h22H,4-21H2,1-3H3,(H-,27,28,29,30)

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 7.0