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	LMSP02019CLX
Common Name	Cer(d22:1(4E)/35:0)
Systematic Name	N-(pentatriacontanoyl)-4E-docosasphingenine
Synonyms	-
Exact Mass	859.8720 (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	C57H113NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	HIEWXLUDGQKNRI-NNGFEOIASA-N
InChI	InChI=1S/C57H113NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42- 40-38-36-20-18-16-14-12-10-8-6-4-2/h50,52,55-56,59-60H,3-49,51,53-54H2,1-2H3,(H, 58,61)/b52-50+/t55-,56+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)