Molecule ID: 129320424

IUPAC Name: [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl dihydrogen phosphate

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

SMILES: CC(C)CCCCC(=O)C1C(=O)OC[C@H]1COP(=O)(O)O

SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/t10-,12?/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.0