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	LMGP02029AUQ
Common Name	PE(O-20:0/29:0)
Systematic Name	1-eicosyl-2-nonacosanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-49:0); PE(O-20:0/29:0)
Exact Mass	915.8020 (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	C54H110NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	SPSQVMRYTOYVKU-IONAWPRUSA-N
InChI	InChI=1S/C54H110NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33- 35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55)51-59-49-46-44-42-40 -38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h53H,3-52,55H2,1-2H3,(H,57,58)/t53-/m1 /s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)