In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08029AA4
Common NamePIP2[3',4'](O-14:0/18:3(6Z,9Z,12Z))
Systematic Name1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-3,4-
bisphosphate
SynonymsPIP2[3',4'](O-32:3); PIP2(O-14:0_18:3)
Exact Mass
950.4323 (neutral)    Calculate m/z:
FormulaC41H77O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)-
InChIKeyGAJFXDMXZFZHBK-CJACNXRRSA-N
InChIInChI=1S/C41H77O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(42)56-34(
32-54-31-29-27-25-23-21-16-14-12-10-8-6-4-2)33-55-62(52,53)59-39-36(43)37(44)40(
57-60(46,47)48)41(38(39)45)58-61(49,50)51/h11,13,17-18,20,22,34,36-41,43-45H,3-1
0,12,14-16,19,21,23-33H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/b13-11-,18-17
-,22-20-/t34-,36?,37?,38?,39+,40?,41+/m1/s1
SMILES[C@]([H])(OC(CCCC/C=C\C/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)COCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)