phosphatidyl (3,5) inositol bisphosphate   Click here for help

GtoPdb Ligand ID: 2794

Synonyms: phosphatidylinositol 3,5-bisphosphate | PI(3,5)P2
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 8
Rotatable bonds 42
Topological polar surface area 332
Molecular weight 970.46
XLogP 8.2
No. Lipinski's rules broken 4
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(OP(=O)(O)O)C(C(C1O)OP(=O)(O)O)O)O
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC1[C@H](O)[C@H](OP(=O)(O)O)C([C@@H]([C@H]1O)OP(=O)(O)O)O)O
InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1
InChI Key UZMPYXSDDZXMAI-OHKKONBVSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Synonyms Click here for help
phosphatidylinositol 3,5-bisphosphate | PI(3,5)P2
Database Links Click here for help
CAS Registry No. 214282-36​-7
GtoPdb PubChem SID 178100233
PubChem CID 643961
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