In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08039ABE
Common NamePIP2[3',4'](P-16:0/20:2(11Z,14Z))
Systematic Name1-(1Z-hexadecenyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol-3,4-
bisphosphate
SynonymsPIP2[3',4'](P-36:2); PIP2(P-16:0_20:2)
Exact Mass
1006.4949 (neutral)    Calculate m/z:
FormulaC45H85O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)-
InChIKeyQFTSPKOTBSEIMS-DJVRHLQMSA-N
InChIInChI=1S/C45H85O18P3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)
60-38(36-58-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-59-66(56,57)63-43-40(
47)41(48)44(61-64(50,51)52)45(42(43)49)62-65(53,54)55/h11,13,17,19,33,35,38,40-4
5,47-49H,3-10,12,14-16,18,20-32,34,36-37H2,1-2H3,(H,56,57)(H2,50,51,52)(H2,53,54
,55)/b13-11-,19-17-,35-33-/t38-,40?,41?,42?,43+,44?,45+/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)
O)C(OP(=O)(O)O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)