Molecule ID: 72715834

IUPAC Name: 8-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-8-oxooctanoate

Description: The molecule is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine.

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

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/p-1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 2.3