In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08029AA2
Common NamePIP2[3',4'](O-14:0/18:2(9Z,11Z))
Systematic Name1-tetradecyl-2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4-
bisphosphate
SynonymsPIP2[3',4'](O-32:2); PIP2(O-14:0_18:2)
Exact Mass
952.4479 (neutral)    Calculate m/z:
FormulaC41H79O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)-
InChIKeyFTJLKRMWAZBDDC-NCFGWCQNSA-N
InChIInChI=1S/C41H79O18P3/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/h13,15,17-18,34,36-41,43-45H,3-12,14,1
6,19-33H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/b15-13-,18-17-/t34-,36?,37?,
38?,39+,40?,41+/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\C=C/CCCCCC)=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)