Molecule ID: 90658186

IUPAC Name: (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).

SMILES: O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1

SELFIES: [O][=C][Branch1][C][O][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring1]

InChI: InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/t3-,4+,5+,6+,7+,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: -4.6