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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010013
Common NameCer(d18:1/25:0)
Systematic NameN-(pentacosanoyl)-sphing-4-enine
SynonymsN-(pentacosanoyl)-ceramide; N-(pentacosanoyl)-ceramide; Cer[NS]
Exact Mass
663.6529 (neutral)    Calculate m/z:
FormulaC43H85NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 43:1;O2
Abbrev ChainsCer 18:1;O2/25:0
PubChem CID9547202
HMDB IDHMDB0004957
CHEBI ID134548
InChIKeyQHPYSHVSWAOLHS-PVNBSDFKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+/t41-,42+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
784.55Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP13.93Molar
Refractivity
208.62