In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AAC
Common NamePI(O-14:0/12:0)
Systematic Name1-tetradecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
SynonymsPI(O-26:0); PI(O-14:0/12:0)
Exact Mass
712.4527 (neutral)    Calculate m/z:
FormulaC35H69O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyHPASMAIBTGZQQC-PXIBLHIZSA-N
InChIInChI=1S/C35H69O12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-44-26-28(46-29(36)24-2
2-20-18-16-12-10-8-6-4-2)27-45-48(42,43)47-35-33(40)31(38)30(37)32(39)34(35)41/h
28,30-35,37-41H,3-27H2,1-2H3,(H,42,43)/t28-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCC
CCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)