Molecule ID: 25203213

IUPAC Name: 4-(3,5-dihydroxy-7-oxochromen-2-yl)-2,6-dihydroxyphenolate

Description: The molecule is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin.

SMILES: O=c1cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc-2c([O-])c1

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

InChI: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,17-21H/p-1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 0.9