In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08029CEE
Common NamePIP2[4',5'](O-16:1(9Z)/11:0)
Systematic Name1-(9Z-hexadecenyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
SynonymsPIP2[4',5'](O-27:1); PIP2(O-16:1_11:0)
Exact Mass
884.3853 (neutral)    Calculate m/z:
FormulaC36H71O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)-
InChIKeyYCKLUSHAWZHKIR-ODEJTSSLSA-N
InChIInChI=1S/C36H71O18P3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-49-27-29(51-30(
37)25-23-21-19-12-10-8-6-4-2)28-50-57(47,48)54-34-31(38)32(39)35(52-55(41,42)43)
36(33(34)40)53-56(44,45)46/h13-14,29,31-36,38-40H,3-12,15-28H2,1-2H3,(H,47,48)(H
2,41,42,43)(H2,44,45,46)/b14-13-/t29-,31?,32+,33?,34-,35?,36?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(
O)O)C1O)COCCCCCCCC/C=C\CCCCCC
MS Spectra-     
StatusActive (generated by computational methods)