Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010020
Common NameCer(d18:1/17:0)
Systematic NameN-(heptadecanoyl)-sphing-4-enine
SynonymsCer[NS]
Exact Mass
551.5277 (neutral)    Calculate m/z:
FormulaC35H69NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID44584335
SWISSLIPIDS IDSLM:000395710
CAYMAN ID22532
InChIKeyICWGMOFDULMCFL-QKSCFGQVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37
)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-3
2H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
646.15Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP10.81Molar
Refractivity
171.68