Molecule ID: 25245608

IUPAC Name: (2S,3R)-3-phosphonatooxy-2-(7-sulfanylheptanoylamino)butanoate

Description: The molecule is trianion of coenzyme B. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a coenzyme B.

SMILES: C[C@@H](OP(=O)([O-])O)[C@H](N=C([O-])CCCCCCS)C(=O)[O-]

SELFIES: [C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Branch1][=N][N][=C][Branch1][C][O-1][C][C][C][C][C][C][S][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: 0.1