Molecule ID: 44715161

IUPAC Name: 2,4-dihydroxy-6-(4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde

Description: The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde, a beta-hydroxy ketone and a secondary alcohol.

SMILES: Cc1c(O)cc(CC(=O)CC(C)O)c(C=O)c1O

SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch1][N][C][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][S][O]

InChI: InChI=1S/C13H16O5/c1-7(15)3-10(16)4-9-5-12(17)8(2)13(18)11(9)6-14/h5-7,15,17-18H,3-4H2,1-2H3

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 0.9