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	LMSP02019CDD
Common Name	Cer(d21:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-4E-heneicosasphingenine
Synonyms	-
Exact Mass	901.9190 (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	C60H119NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	LDHXWYAXCSJOJI-DGCKRIHISA-N
InChI	InChI=1S/C60H119NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53- 51-49-47-45-43-41-20-18-16-14-12-10-8-6-4-2/h53,55,58-59,62-63H,3-52,54,56-57H2, 1-2H3,(H,61,64)/b55-53+/t58-,59+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCC CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)