Molecule ID: 86289535

IUPAC Name: 2-(3,7-dimethylocta-1,6-dien-3-yl)-6,8-dihydroxy-3,4-dioxonaphthalen-1-olate

Description: The molecule is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.

SMILES: C=CC(C)(CCC=C(C)C)C1=C(O)c2c(O)cc([O-])cc2C(=O)C1=O

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

InChI: InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,24H,1,6,8H2,2-4H3/p-1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 5.3