Molecule ID: 5460331

IUPAC Name: (2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)heptanoylamino]butanoic acid

Description: The molecule is an organic disulfide and a S-substituted coenzyme M. It derives from an O-phospho-L-threonine. It is a conjugate acid of a CoM-S-S-CoB(4-).

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

SELFIES: [C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][C][C][C][C][C][S][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -1.1