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	LMGP02029AGV
Common Name	PE(O-16:0/28:0)
Systematic Name	1-hexadecyl-2-octacosanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-44:0); PE(O-16:0/28:0)
Exact Mass	845.7237 (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	C49H100NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	LFHJODYTAGMCFI-QSCHNALKSA-N
InChI	InChI=1S/C49H100NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50)46-54-44-41-39-37-35-33 -31-18-16-14-12-10-8-6-4-2/h48H,3-47,50H2,1-2H3,(H,52,53)/t48-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)