Structure Database (LMSD)

Common Name
Cer(t20:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine
Synonyms
  • N-(2-hydroxydocosanoyl)-hydroxyeicosasphinganine
  • Cer[AP]
LM ID
LMSP02030022
Formula
C42H85NO5
Exact Mass
Calculate m/z
683.642774
Sum Composition
Cer 42:0;O4
Abbrev Chains
Cer 20:0;O3/22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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)
FDTBNEUMLZRTDJ-KGXKBISVSA-N
InChi (Click to copy)
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
66986
PubChem CID
70678816
SwissLipids ID
SLM:000508907

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 787.47
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 12.28
Molar Refractivity 207.90

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Updated at
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