Structure Database (LMSD)

H NH OH OH H OH O
Common Name
Cer(t20:0/22:0)
Systematic Name
N-(docosanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • N-(docosanoyl)-4-hydroxyeicosasphinganine
  • Cer[NP]
LM ID
LMSP02030012
Formula
C42H85NO4
Exact Mass
Calculate m/z
667.647859
Sum Composition
Cer 42:0;O3
Abbrev Chains
Cer 20:0;O3/22:0
Status
Active
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Predict MS/MS spectrum ([M-H]-)

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
PVYQVQNWNVQYMD-LFVSMIGWSA-N
InChi (Click to copy)
InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

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
66985
PubChem CID
15235212
SwissLipids ID
SLM:000396571

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 778.68
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 13.02
Molar Refractivity 206.00

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Updated at
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