In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20029AAX
Common NamePE(10:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name1-decanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoethanolamine
SynonymsPE(30:2(Ep,Ke,OH,ring)); PE(10:0/20:2(Ep,Ke,OH,ring))
Exact Mass
701.3904 (neutral)    Calculate m/z:
FormulaC35H60NO11P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)-
InChIKeyKTOJMMHFPBMABI-ZJWZDPNBSA-N
InChIInChI=1S/C35H60NO11P/c1-3-5-7-9-11-13-15-19-34(39)43-25-27(26-45-48(41,42)44-22-
21-36)46-35(40)20-16-18-32-33(47-32)23-29-28(30(37)24-31(29)38)17-14-12-10-8-6-4
-2/h12,14,23,27-28,30,32-33,37H,3-11,13,15-22,24-26,36H2,1-2H3,(H,41,42)/b14-12-
,29-23+/t27-,28?,30?,32?,33?/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCC
CCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)