In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029ABE
Common NamePI(O-14:0/20:2(11Z,14Z))
Systematic Name1-tetradecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(O-34:2); PI(O-14:0/20:2)
Exact Mass
820.5466 (neutral)    Calculate m/z:
FormulaC43H81O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyWOTSXRFJIDOELG-SSDXKJOISA-N
InChIInChI=1S/C43H81O12P/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/h11,13,17-18,36,38-43,45-49H,3-10,12,14-16,19-35H2,1-2H3,
(H,50,51)/b13-11-,18-17-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O
)C1O)COCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)