Molecule ID: 118796906

IUPAC Name: 3-[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.

SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H](O)CC(=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@@H1][Branch1][C][O][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/C27H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,24-25,29H,5-8,11,14-23H2,1-4H3/b10-9-,13-12-/t24-,25?/m1/s1

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 6.9