Molecule ID: 5281976

IUPAC Name: [(E)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate

Description: The molecule is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-).

SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CO

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

InChI: InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -2.4