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	LMSP02019ABA
Common Name	Cer(d14:1(4E)/18:2(9E,11E))
Systematic Name	N-(9E,11E-octadecadienoyl)-4E-tetradecasphingenine
Synonyms	-
Exact Mass	505.4495 (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	C32H59NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	LLIXHDFTNIPKEF-PIZDYPTLSA-N
InChI	InChI=1S/C32H59NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29 -34)31(35)27-25-23-21-19-12-10-8-6-4-2/h13-16,25,27,30-31,34-35H,3-12,17-24,26,2 8-29H2,1-2H3,(H,33,36)/b14-13+,16-15+,27-25+/t30-,31+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCC/C=C/C=C/CCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)