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	LMSP03029BWH
Common Name	PE-Cer(d18:1(4E)/16:0)
Systematic Name	N-(hexadecanoyl)-4E-sphingenine-1-phosphoethanolamine
Synonyms	-
Exact Mass	660.5206 (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	C36H73N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	JTVNQMOIYKXJKF-WSYRTZMQSA-N
InChI	InChI=1S/C36H73N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45( 41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,34-35 ,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)