Molecule ID: 126456530

IUPAC Name: (4R,5S,6S)-4,5,6-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid

Description: The molecule is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate.

SMILES: O=C(O)C1C[C@@H](O)[C@H](O)[C@](O)(COP(=O)(O)O)O1

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

InChI: InChI=1S/C7H13O10P/c8-3-1-4(6(10)11)17-7(12,5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4?,5+,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: -3.9