Molecule ID: 9883304

IUPAC Name: 3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

Description: The molecule is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-).

SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O

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

InChI: InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 2.8