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	LMGP02059AEG
Common Name	LPE(0:0/26:2(5E,9Z))
Systematic Name	2-(5Z,9E-hexacosadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	589.4107 (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	C31H60NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoacylglycerophosphoethanolamines [GP0205]
PubChem Compound ID (CID)	-
InChIKey	CHCPFFHSBVZAHS-UHNVYCRWSA-N
InChI	InChI=1S/C31H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-31(34)39-30(28-33)29-38-40(35,36)37-27-26-32/h17-18,21-22,30,33H,2-16,19- 20,23-29,32H2,1H3,(H,35,36)/b18-17-,22-21+/t30-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C/CC/C=CCCCCCCCCCCCCCCCC)=O)CO
MS Spectra	-
Status	Active (generated by computational methods)