Molecule ID: 124079400

IUPAC Name: 5-hydroxy-2-(2-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate

Description: The molecule is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.

SMILES: CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1][=O]

InChI: InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 7.0