In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20029AAV
Common NamePE(10:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name1-decanoyl-2-PGE2-sn-glycero-3-phosphoethanolamine
SynonymsPE(30:2(OH2,Ke,ring)); PE(10:0/20:2(OH2,Ke,ring))
Exact Mass
703.4061 (neutral)    Calculate m/z:
FormulaC35H62NO11P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)-
InChIKeyDCNAKUMZWPKGNF-LWZZAXNXSA-N
InChIInChI=1S/C35H62NO11P/c1-3-5-7-8-9-10-15-19-34(40)44-26-29(27-46-48(42,43)45-24-2
3-36)47-35(41)20-16-12-11-14-18-30-31(33(39)25-32(30)38)22-21-28(37)17-13-6-4-2/
h11,14,21-22,28-31,33,37,39H,3-10,12-13,15-20,23-27,36H2,1-2H3,(H,42,43)/b14-11-
,22-21+/t28-,29+,30+,31+,33+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)
CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)