PIP3   Click here for help

GtoPdb Ligand ID: 2353

Synonyms: phosphatidylinositol-3,4,5-trisphosphate
Compound class: Metabolite
Comment: There is some ambiguity in the literature and on online resources as to the exact structure and stereochemistry of this compound. Other representations include CID 24755492, and CID 53477782.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 22
Hydrogen bond donors 9
Rotatable bonds 15
Topological polar surface area 388.34
Molecular weight 643.97
XLogP -8.19
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OC(OC(=O)C)COP(=O)(OC1C(O)C(OP(=O)(O)O)C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O
Isomeric SMILES CC(=O)OC(OC(=O)C)COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
InChI InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9-,10+,11-,12-/m0/s1
InChI Key RQQIRMLGKSPXSE-UQPICLANSA-N
Classification Click here for help
Compound class Metabolite
Synonyms Click here for help
phosphatidylinositol-3,4,5-trisphosphate
Database Links Click here for help
ChEBI CHEBI:16618
GtoPdb PubChem SID 135651543
PubChem CID 53477782
Search Google for chemical match using the InChIKey RQQIRMLGKSPXSE-UQPICLANSA-N
Search Google for chemicals with the same backbone RQQIRMLGKSPXSE
UniChem Compound Search for chemical match using the InChIKey RQQIRMLGKSPXSE-UQPICLANSA-N
UniChem Connectivity Search for chemical match using the InChIKey RQQIRMLGKSPXSE-UQPICLANSA-N
Wikipedia Phosphatidylinositol_(3,4,5)-trisphosphate