Molecule ID: 4369556

IUPAC Name: (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxyethyl]oxane-2-carboxylic acid

Description: The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).

SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([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][Branch1][#C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][P]

InChI: InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: -3.9