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	LMGP02019ETM
Common Name	PE(27:0/27:0)
Systematic Name	1-2-di-heptacosanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(54:0); PE(27:0/27:0)
Exact Mass	999.8595 (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	C59H118NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	XZKLPZJETISTRV-ODEQYEIHSA-N
InChI	InChI=1S/C59H118NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-58(61)65-55-57(56-67-69(63,64)66-54-53-60)68-59(62)52-50-48-46-44 -42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57H,3-56,60H2,1-2H3 ,(H,63,64)/t57-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)