Molecule ID: 53477823

IUPAC Name: 3-(2,6-dimethylheptanoyloxy)-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester.

SMILES: CC(C)CCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][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/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 3.7