Molecule ID: 441202

IUPAC Name: (3R,4S)-3,4-dihydroxy-5-oxo-6-phosphonooxyhexanoic acid

Description: The molecule is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).

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

SELFIES: [O][=C][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -3.5