Structure Database (LMSD)

Common Name
Cer(d20:0/18:0)
Systematic Name
N-(octadecanoyl)-eicosasphinganine
Synonyms
  • N-(stearoyl)-eicosasphinganine
  • Cer[NdS]
LM ID
LMSP02020024
Formula
C38H77NO3
Exact Mass
Calculate m/z
595.590345
Sum Composition
Cer 38:0;O2
Abbrev Chains
Cer 20:0;O2/18:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphinganines (dihydroceramides) [SP0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae.,
Yeast, 2006
Pubmed ID: 16652392

String Representations

InChiKey (Click to copy)
OGWKBOGOKYSQSD-PQQNNWGCSA-N
InChi (Click to copy)
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
67004
PubChem CID
70678788
SwissLipids ID
SLM:000396501

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 700.69
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 12.20
Molar Refractivity 185.63

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Updated at
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