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	LMGP02029AUT
Common Name	PE(O-20:0/32:0)
Systematic Name	1-eicosyl-2-dotriacontanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-52:0); PE(O-20:0/32:0)
Exact Mass	957.8489 (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	C57H116NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	CTWIBVXTBZSEDJ-LXXIDKMWSA-N
InChI	InChI=1S/C57H116NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32- 33-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58)54-62-52-49 -47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h56H,3-55,58H2,1-2H3,(H,60,61 )/t56-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)