Molecule ID: 121225552

IUPAC Name: (4R)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

Description: The molecule is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.

SMILES: O=C1C[C@@](O)(CO)CC([O-])=C1O

SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]

InChI: InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: -1.1