Molecule ID: 131801247

IUPAC Name: 2-hydroxy-4-[(4S)-3,4,5,7-tetrahydroxy-4H-chromen-2-yl]phenolate

Description: The molecule is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.

SMILES: [O-]c1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O)[C@H]2O

SELFIES: [O-1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C@H1][Ring1][S][O]

InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 1.4