In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06039DEQ
Common NamePI(P-14:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name1-(1Z-tetradecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-
phosphoinositol
SynonymsPI(P-34:4); PI(P-14:0/20:4)
Exact Mass
814.4996 (neutral)    Calculate m/z:
FormulaC43H75O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositols [GP0603]
PubChem Compound ID (CID)-
InChIKeyXSXPOVULLMFYTC-RYKBCHRTSA-N
InChIInChI=1S/C43H75O12P/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/h11,13,17-18,20-21,24,26,31,33,36,38-43,45-49H,3-10,12,14
-16,19,22-23,25,27-30,32,34-35H2,1-2H3,(H,50,51)/b13-11-,18-17-,21-20-,26-24-,33
-31-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C
(O)C(O)C1O)CO/C=C\CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)