Structure Database (LMSD)

Common Name
Cer(d18:1/32:0(32OH))
Systematic Name
N-(32-hydroxy-dotriacontanoyl)-sphing-4-enine
Synonyms
  • N-(32-hydroxy-dotriacontanoyl)-ceramide
  • N-(omega-hydroxy-dotriacontanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010109
Formula
C50H99NO4
Exact Mass
Calculate m/z
777.757409
Sum Composition
Cer 50:1;O3
Abbrev Chains
Cer 18:1;O2/32:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
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

String Representations

InChiKey (Click to copy)
KTUFFKGQVWCEJY-FUEXHLDUSA-N
InChi (Click to copy)
InChI=1S/C50H99NO4/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-44-49(54)48(47-53)51-50(55)45-42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-52/h41,44,48-49,52-54H,2-40,42-43,45-47H2,1H3,(H,51,55)/b44-41+/t48-,49+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
157644
PubChem CID
100992079

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 914.44
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.92
Molar Refractivity 242.84

Admin

Created at
24th Apr 2020
Updated at
24th Apr 2020