Molecule ID: 25244634

IUPAC Name: [[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methoxy-oxidophosphoryl] phosphate

Description: The molecule is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CC/C=C(\C)CCC=C(C)C

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@H1][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@][Ring1][=N][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 7.6