Molecule ID: 9828689

IUPAC Name: 7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-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-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid.

SMILES: NC(Cc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1)C(=O)O

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

InChI: InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)

Molecular Properties:
- Polar Surface Area: 273.0 Ų
- LogP: 0.1