Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d20:0/22:0)
Systematic Name
N-(docosanoyl)-eicosasphinganine
Synonyms
  • Cer[NdS]
LM ID
LMSP02020026
Formula
C42H85NO3
Exact Mass
Calculate m/z
651.652944
Sum Composition
Cer 42:0;O2
Abbrev Chains
Cer 20:0;O2/22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

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

String Representations

InChiKey (Click to copy)
KYCUWZIFZWDQFK-WVILEFPPSA-N
InChi (Click to copy)
InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC

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

Other Databases

CHEBI ID
66984
PubChem CID
70678884
SwissLipids ID
SLM:000396491

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 769.89
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 13.77
Molar Refractivity 204.10

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Created at
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Updated at
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