Structure Database (LMSD)

Common Name
Cer(d20:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-eicosasphinganine
Synonyms
  • Cer[AdS]
LM ID
LMSP02020038
Formula
C42H85NO4
Exact Mass
Calculate m/z
667.647859
Sum Composition
Cer 42:0;O3
Abbrev Chains
Cer 20:0;O2/22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

Other Databases

CHEBI ID
66983
PubChem CID
70678832
SwissLipids ID
SLM:000508899

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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