Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d20:0/16:0)
Systematic Name
N-(hexadecanoyl)-eicosasphinganine
Synonyms
  • N-(palmitoyl)-eicosasphinganine
  • Cer[NdS]
LM ID
LMSP02020023
Formula
C36H73NO3
Exact Mass
Calculate m/z
567.559044
Sum Composition
Cer 36:0;O2
Abbrev Chains
Cer 20:0;O2/16:0
Status
Active
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Predict MS/MS spectrum ([M-H]-)

Main

Classification

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

String Representations

InChiKey (Click to copy)
RFPFMLYRFUPWOS-OIDHKYIRSA-N
InChi (Click to copy)
InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCC)=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
67017
PubChem CID
70678855
SwissLipids ID
SLM:000396497

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 666.09
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 11.42
Molar Refractivity 176.40

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Created at
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Updated at
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