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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010028
Common NameCer(d18:2/21:0)
Systematic NameN-(heneicosanoyl)-4E,14Z-sphingadienine
SynonymsCer[NS]
Exact Mass
605.5747 (neutral)    Calculate m/z:
FormulaC39H75NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 39:2;O2
Abbrev ChainsCer 18:2;O2/21:0
PubChem CID52931122
InChIKeyVIXPILYZZUPVAX-PQSYLBTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10,32,34,37-38,41-42H,3-7,9,11-31,33,35-36H2,1-2H3,(H,40,43)/b10-8-,34-32+/t37-,38+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
712.71Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP12.15Molar
Refractivity
190.06