Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:0/31:0)
Systematic Name
N-(hentriacontanoyl)-sphinganine
Synonyms
  • N-(hentriacontanoyl)-dihydroceramide
  • Cer[NDS]
LM ID
LMSP02020057
Formula
C49H99NO3
Exact Mass
Calculate m/z
749.762494
Sum Composition
Cer 49:0;O2
Abbrev Chains
Cer 18:0;O2/31:0
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)
MVVJSJSASGLVQV-JYHRMSDVSA-N
InChi (Click to copy)
InChI=1S/C49H99NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-16-14-12-10-8-6-4-2/h47-48,51-52H,3-46H2,1-2H3,(H,50,53)/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

Other Databases

PubChem CID
145714777

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 890.99
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 16.50
Molar Refractivity 236.42

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
27th Apr 2020
Updated at
27th Apr 2020