Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010027
Common NameCer(d18:2/20:1)
Systematic NameN-(11Z-eicosenoyl)-4E,14Z-sphingadienine
SynonymsCer[NS]
Exact Mass
589.5434 (neutral)    Calculate m/z:
FormulaC38H71NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931121
InChIKeyRLLNNOMUVQRCCC-VNILHHJLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39
-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,17-18,31,33,36-37
,40-41H,3-7,9,11-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b10-8-,18-17-,33-31+/t36-,3
7+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
692.77Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.53Molar
Refractivity
185.35