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	LMSP03029BMB
Common Name	CerPE(d17:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-4E-heptadecasphingenine-1-phosphoethanolamine
Synonyms	-
Exact Mass	716.5832 (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	C40H81N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	FQWHEILARFKOCP-JXGHDCMNSA-N
InChI	InChI=1S/C40H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40( 44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/ h31,33,38-39,43H,3-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b33-31+/t38-,39+/m0 /s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)