In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AA9
Common NamePI(O-14:0/20:0)
Systematic Name1-tetradecyl-2-eicosanoyl-sn-glycero-3-phosphoinositol
SynonymsPI(O-34:0); PI(O-14:0/20:0)
Exact Mass
824.5779 (neutral)    Calculate m/z:
FormulaC43H85O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyDPISKOAXNMXPLZ-PBYYAGTFSA-N
InChIInChI=1S/C43H85O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(44)5
4-36(34-52-33-31-29-27-25-23-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(4
6)38(45)40(47)42(43)49/h36,38-43,45-49H,3-35H2,1-2H3,(H,50,51)/t36-,38?,39-,40?,
41?,42?,43-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)C
OCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)