Molecule ID: 11988272

IUPAC Name: (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

Description: The molecule is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.

SMILES: CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2

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

InChI: InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 0.9