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	LMSP02019AXH
Common Name	Cer(d16:1(4E)/11:0)
Systematic Name	N-(undecanoyl)-4E-hexadecasphingenine
Synonyms	-
Exact Mass	439.4025 (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	C27H53NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	ZBWSEIVTONEVSK-XQAXIDAFSA-N
InChI	InChI=1S/C27H53NO3/c1-3-5-7-9-11-13-14-15-16-18-20-22-26(30)25(24-29)28-27(31)23 -21-19-17-12-10-8-6-4-2/h20,22,25-26,29-30H,3-19,21,23-24H2,1-2H3,(H,28,31)/b22- 20+/t25-,26+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)