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	LMSP03029AA8
Common Name	PE-Cer(d14:0/18:2(2E,4E))
Systematic Name	N-(2E,4E-octadecadienoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	630.4737 (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	C34H67N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	YRUGSPLLWYDVJI-SNPPVHEISA-N
InChI	InChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32( 31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h22,24,26,28,32-33 ,37H,3-21,23,25,27,29-31,35H2,1-2H3,(H,36,38)(H,39,40)/b24-22+,28-26+/t32-,33+/m 0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(/C=C/C=C/CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)