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	LMSP02019AAB
Common Name	Cer(d14:1(4E)/10:0)
Systematic Name	N-(decanoyl)-4E-tetradecasphingenine
Synonyms	-
Exact Mass	397.3556 (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	C24H47NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	OVAIEMMWSVRGJA-ABZSSTOSSA-N
InChI	InChI=1S/C24H47NO3/c1-3-5-7-9-11-12-14-15-17-19-23(27)22(21-26)25-24(28)20-18-16 -13-10-8-6-4-2/h17,19,22-23,26-27H,3-16,18,20-21H2,1-2H3,(H,25,28)/b19-17+/t22-, 23+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)