Molecule ID: 129320471

IUPAC Name: [4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl dihydrogen phosphate

Description: The molecule is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).

SMILES: CC(C)CCCCC(=O)C1=C(COP(=O)(O)O)COC1=O

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

InChI: InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 0.4