In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059AAY
Common NamePI(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoinositol
SynonymsPI(30:3(Ep,Ke,ring)); PI(10:0/20:3(Ep,Ke,ring))
Exact Mass
802.3905 (neutral)    Calculate m/z:
FormulaC39H63O15P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyCLSMZIBKJYRLNL-XVTVYOPUSA-N
InChIInChI=1S/C39H63O15P/c1-3-5-7-9-11-13-15-19-32(41)50-24-27(25-51-55(48,49)54-39-3
7(46)35(44)34(43)36(45)38(39)47)52-33(42)20-16-18-30-31(53-30)23-28-26(21-22-29(
28)40)17-14-12-10-8-6-4-2/h12,14,21-23,26-27,30-31,34-39,43-47H,3-11,13,15-20,24
-25H2,1-2H3,(H,48,49)/b14-12-,28-23+/t26?,27-,30?,31?,34?,35-,36?,37?,38?,39-/m1
/s1
SMILES[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H
](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)