In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08029ABC
Common NamePIP2[3',4'](O-14:0/20:1(13E))
Systematic Name1-tetradecyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
SynonymsPIP2[3',4'](O-34:1); PIP2(O-14:0_20:1)
Exact Mass
982.4949 (neutral)    Calculate m/z:
FormulaC43H85O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)-
InChIKeyCNQBAUDLTKWYKF-VYCBFRAUSA-N
InChIInChI=1S/C43H85O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(44)
58-36(34-56-33-31-29-27-25-23-16-14-12-10-8-6-4-2)35-57-64(54,55)61-41-38(45)39(
46)42(59-62(48,49)50)43(40(41)47)60-63(51,52)53/h13,15,36,38-43,45-47H,3-12,14,1
6-35H2,1-2H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/b15-13+/t36-,38?,39?,40?,41+,42
?,43+/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC/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)