Molecule ID: 119035

IUPAC Name: 3-hydroxy-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.

SMILES: COC1=C(O)C(=O)C(C)=CC1=O

SELFIES: [C][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][Ring1][=Branch2][=O]

InChI: InChI=1S/C8H8O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,11H,1-2H3

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 0.5