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	LMGP02059AA5
Common Name	LPE(18:3(9Z,12Z,15Z)/0:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	475.2699 (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	C23H42NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoacylglycerophosphoethanolamines [GP0205]
PubChem Compound ID (CID)	-
InChIKey	NTBBASCGALPTDC-WOBXFXBNSA-N
InChI	InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25 )21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/ b4-3-,7-6-,10-9-/t22-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCC/C=CC/C=CC/C=CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)