Structure Database (LMSD)

Common Name
Cer(d20:0/26:0)
Systematic Name
N-(hexacosanoyl)-eicosasphinganine
Synonyms
  • Cer[NdS]
LM ID
LMSP02020028
Formula
C46H93NO3
Exact Mass
Calculate m/z
707.715545
Sum Composition
Cer 46:0;O2
Abbrev Chains
Cer 20:0;O2/26:0
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)
VPEAVPNLCFWDRE-YWPUXERESA-N
InChi (Click to copy)
InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
66994
PubChem CID
70678875
SwissLipids ID
SLM:000396496

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 839.09
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 15.33
Molar Refractivity 222.57

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Updated at
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