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	LMSP02019BBZ
Common Name	Cer(d17:1(8E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-heptadecasphingenine
Synonyms	-
Exact Mass	467.4338 (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	C29H57NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	WZWQLGWGQNIVBA-DXIRENTMSA-N
InChI	InChI=1S/C29H57NO3/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(32)27(26-31)30-29(33 )25-23-21-19-16-12-10-8-6-4-2/h15,17,27-28,31-32H,3-14,16,18-26H2,1-2H3,(H,30,33 )/b17-15+/t27-,28+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)