presqualene diphosphate   

GtoPdb Ligand ID: 3053

Abbreviated name: Z-PSDP
Synonyms: presqualene pyrophosphate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 132.91
Molecular weight 586.32
XLogP 7.58
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCCC(=CC1C(C1(C)CCC=C(CCC=C(C)C)C)COP(=O)(OP(=O)(O)O)O)C)CCC=C(C)C
Isomeric SMILES C/C(=C\CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(/CCC=C(C)C)\C)COP(=O)(OP(=O)(O)O)O)/C)/CCC=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)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
InChI Key ATZKAUGGNMSCCY-VYCBRMPGSA-N
Classification
Compound class Metabolite or derivative
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]methyl phosphono hydrogen phosphate
Synonyms
presqualene pyrophosphate
Database Links
CAS Registry No. 29849-75-0 (source: Scifinder)
ChEBI CHEBI:15442
ChEMBL Ligand CHEMBL1213010
GtoPdb PubChem SID 135651549
PubChem CID 5280592
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