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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010030
Common NameCer(d18:2/23:0)
Systematic NameN-(tricosanoyl)-4E,14Z-sphingadienine
SynonymsCer[NS]
Exact Mass
633.6060 (neutral)    Calculate m/z:
FormulaC41H79NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 41:2;O2
Abbrev ChainsCer 18:2;O2/23:0
PubChem CID52931124
CHEBI ID134552
InChIKeyZMECGTOWDUDJOX-YOFLLLADSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,34,36,39-40,43-44H,3-7,9,11-33,35,37-38H2,1-2H3,(H,42,45)/b10-8-,36-34+/t39-,40+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
747.31Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP12.93Molar
Refractivity
199.29