Molecule ID: 5491366

IUPAC Name: 3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid

Description: The molecule is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol.

SMILES: O=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)c(-c3cc(CCO)ccc3O)c(O)c(O)c1C2=O

SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=Branch2][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring2][C][C][O][=C][C][=C][Ring1][=Branch2][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=O]

InChI: InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: 3.0