Molecule ID: 71464511

IUPAC Name: 3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine having (13Z,16Z)-docosadienoyl 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: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(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][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C29H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 9.3