In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AAS
Common NamePI(O-14:0/18:1(17Z))
Systematic Name1-tetradecyl-2-(13Z-octadecenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(O-32:1); PI(O-14:0/18:1)
Exact Mass
794.5309 (neutral)    Calculate m/z:
FormulaC41H79O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyRIOCYBWTJQFYDA-VDOCXDGISA-N
InChIInChI=1S/C41H79O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(42)52-34(3
2-50-31-29-27-25-23-21-16-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(4
3)38(45)40(41)47/h3,34,36-41,43-47H,1,4-33H2,2H3,(H,48,49)/t34-,36?,37-,38?,39?,
40?,41-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCCCCCCC=C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO
CCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)