Molecule ID: 53477839

IUPAC Name: 3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-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,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite.

SMILES: CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/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/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 6.7