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	LMGP02059AAD
Common Name	LPE(13:0/0:0)
Systematic Name	1-tridecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	411.2386 (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	C18H38NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoacylglycerophosphoethanolamines [GP0205]
PubChem Compound ID (CID)	-
InChIKey	IJTWJFQIBBDJJI-QGZVFWFLSA-N
InChI	InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23 )25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)