PIP2   

GtoPdb Ligand ID: 2387

Synonyms: phosphatidylinositol-4,5-bisphosphate | PIP2
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 19
Hydrogen bond donors 8
Rotatable bonds 44
Topological polar surface area 332
Molecular weight 1022.49
XLogP 9.87
No. Lipinski's rules broken 4
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(OC1C(O)C(O)C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
InChI InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-,20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1
InChI Key IGQSAMXNWMLOOS-GGDMTQDZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Synonyms
phosphatidylinositol-4,5-bisphosphate | PIP2
Database Links
GtoPdb PubChem SID 135651544
PubChem CID 5311358
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