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	LMSP02019BKG
Common Name	Cer(d18:1(4E)/38:0)
Systematic Name	N-(octatriacontanoyl)-4E-sphingenine
Synonyms	-
Exact Mass	845.8564 (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	C56H111NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	MOKOJQURZPWOAF-ZUBCIKDGSA-N
InChI	InChI=1S/C56H111NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47- 45-43-41-39-16-14-12-10-8-6-4-2/h49,51,54-55,58-59H,3-48,50,52-53H2,1-2H3,(H,57, 60)/b51-49+/t54-,55+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)