In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20029AAY
Common Name	PE(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(30:3(Ep,Ke,ring)); PE(10:0/20:3(Ep,Ke,ring))
Exact Mass	683.3798 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C35H58NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	MESPJJCECKBDPY-ACLRKHIFSA-N
InChI	InChI=1S/C35H58NO10P/c1-3-5-7-9-11-13-15-19-34(38)42-26-29(27-44-47(40,41)43-24- 23-36)45-35(39)20-16-18-32-33(46-32)25-30-28(21-22-31(30)37)17-14-12-10-8-6-4-2/ h12,14,21-22,25,28-29,32-33H,3-11,13,15-20,23-24,26-27,36H2,1-2H3,(H,40,41)/b14- 12-,30-25+/t28?,29-,32?,33?/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)