In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08039AAG
Common NamePIP2[3',4'](P-16:0/15:0)
Systematic Name1-(1Z-hexadecenyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol-3,4-
bisphosphate
SynonymsPIP2[3',4'](P-31:0); PIP2(P-16:0_15:0)
Exact Mass
940.4479 (neutral)    Calculate m/z:
FormulaC40H79O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)-
InChIKeyATNNEBLMOIRFJR-ALKMFWEJSA-N
InChIInChI=1S/C40H79O18P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-53-31-33(55-34(
41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-54-61(51,52)58-38-35(42)36(43)39(56-
59(45,46)47)40(37(38)44)57-60(48,49)50/h28,30,33,35-40,42-44H,3-27,29,31-32H2,1-
2H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/b30-28-/t33-,35?,36?,37?,38+,39?,40+/m1/
s1
SMILES[C@]([H])(OC(CCCCCCCCCCCCCC)=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)