Molecule ID: 6440900

IUPAC Name: (5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one

Description: The molecule is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol.

SMILES: O=C1C=C(CO)/C(=C\CO)O1

SELFIES: [O][=C][C][=C][Branch1][Ring1][C][O][/C][=Branch1][Ring2][=C][\C][O][O][Ring1][#Branch2]

InChI: InChI=1S/C7H8O4/c8-2-1-6-5(4-9)3-7(10)11-6/h1,3,8-9H,2,4H2/b6-1+

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: -1.5