Molecule ID: 86289425

IUPAC Name: 2-[(2S)-1,4-dihydroxybutan-2-yl]-3,6,8-trihydroxy-9,10-dioxoanthracen-1-olate

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

SMILES: O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc(O)c([C@@H](CO)CCO)c2O

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

InChI: InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/p-1/t7-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 1.7