Molecule ID: 53477825

IUPAC Name: 3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite.

SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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/C29H47NO4/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/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 7.5