Molecule ID: 86289403

IUPAC Name: 3,6,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracen-1-olate

Description: The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.

SMILES: CCCCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O

SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]

InChI: InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 4.7