In-Silico Structure Database (LMISSD)

Common Name
PIP2[3',4'](O-20:1(11Z)/18:2(6Z,9Z))
Systematic Name
1-(11Z-eicosenyl)-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
LM ID
LMGP08029ATF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1034.526184
Formula
C47H89O18P3
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]

String Representations

InChiKey (Click to copy)
BWFSMILUCMKGNC-UYGPIWQGSA-N
InChi (Click to copy)
InChI=1S/C47H89O18P3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-60-38-40(62-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)39-61-68(58,59)65-45-42(49)43(50)46(63-66(52,53)54)47(44(45)51)64-67(55,56)57/h17-19,22,26,28,40,42-47,49-51H,3-16,20-21,23-25,27,29-39H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/b19-17-,22-18-,28-26-/t40-,42?,43?,44?,45+,46?,47+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COCCCCCCCCCC/C=C\CCCCCCCC

References

Other Databases