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	LMSP03029BKX
Common Name	CerPE(d17:1(4E)/16:0)
Systematic Name	N-(hexadecanoyl)-4E-heptadecasphingenine-1-phosphoethanolamine
Synonyms	-
Exact Mass	646.5050 (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	C35H71N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	CJFISKVXKIBZFE-FEBLJDHQSA-N
InChI	InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)37-33(32-43- 44(40,41)42-31-30-36)34(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,33-34,38 H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)