Molecule ID: 54724815

IUPAC Name: methyl (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoate

Description: The molecule is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol.

SMILES: COC(=O)/C(C)=C(O)/C=C/C=C/C=C/C=C/C(C)=C/c1ccccc1

SELFIES: [C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C22H24O3/c1-18(17-20-14-10-8-11-15-20)13-9-6-4-5-7-12-16-21(23)19(2)22(24)25-3/h4-17,23H,1-3H3/b6-4+,7-5+,13-9+,16-12+,18-17+,21-19-

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 6.4