Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010017
Common NameCer(d16:1/23:0)
Systematic NameN-(tricosanoyl)-hexadecasphing-4-enine
SynonymsCer[NS]
Exact Mass
607.5903 (neutral)    Calculate m/z:
FormulaC39H77NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID11273482
SWISSLIPIDS IDSLM:000487546
InChIKeyWYSRACVJQVNCRW-PQPBPFPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35
-39(43)40-37(36-41)38(42)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,
3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+/t37-,38+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
715.35Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP12.37Molar
Refractivity
190.15