In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06019AAN
Common NamePI(10:0/17:2(9Z,12Z))
Systematic Name1-decanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(27:2); PI(10:0_17:2)
Exact Mass
736.4163 (neutral)    Calculate m/z:
FormulaC36H65O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)-
InChIKeyJAIDDSUXYSVZAO-GCMMQSHSSA-N
InChIInChI=1S/C36H65O13P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-30(38)48-28(26-4
6-29(37)24-22-20-18-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(3
6)43/h9,11,13-14,28,31-36,39-43H,3-8,10,12,15-27H2,1-2H3,(H,44,45)/b11-9-,14-13-
/t28-,31?,32-,33?,34?,35?,36-/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1
O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)