In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AAF
Common NamePI(O-14:0/14:1(9Z))
Systematic Name1-tetradecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(O-28:1); PI(O-14:0/14:1)
Exact Mass
738.4683 (neutral)    Calculate m/z:
FormulaC37H71O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyCMLBSXBLWKAJBI-DBYUQKOWSA-N
InChIInChI=1S/C37H71O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-46-28-30(48-31(38)26-2
4-22-20-18-16-14-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(3
7)43/h10,12,30,32-37,39-43H,3-9,11,13-29H2,1-2H3,(H,44,45)/b12-10-/t30-,32?,33-,
34?,35?,36?,37-/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCC
CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)