Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02020020
Common NameCer(d18:0/13:0)
Systematic NameN-(tridecanoyl)-sphinganine
SynonymsCer[NdS]
Exact Mass
497.4808 (neutral)    Calculate m/z:
FormulaC31H63NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931113
SWISSLIPIDS IDSLM:000395577
InChIKeyBORMXTJNNOUFST-XZWHSSHBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31
(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30
+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings0Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
579.59Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP9.47Molar
Refractivity
153.31