In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08019AA4
Common NamePIP2[3',4'](10:0/18:3(6Z,9Z,12Z))
Systematic Name1-decanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-3,4-
bisphosphate
SynonymsPIP2[3',4'](28:3); PIP2(10:0_18:3)
Exact Mass
908.3489 (neutral)    Calculate m/z:
FormulaC37H67O19P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub ClassDiacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)-
InChIKeyHGJZPVCUVURWKB-HLSKRUHISA-N
InChIInChI=1S/C37H67O19P3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)53-29(
27-51-30(38)25-23-21-19-10-8-6-4-2)28-52-59(49,50)56-35-32(40)33(41)36(54-57(43,
44)45)37(34(35)42)55-58(46,47)48/h11-12,14-15,17-18,29,32-37,40-42H,3-10,13,16,1
9-28H2,1-2H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/b12-11-,15-14-,18-17-/t29-,32?,
33?,34?,35+,36?,37+/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)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)