Structure Database (LMSD)

Common Name
Cer(d18:1/33:0(33OH))
Systematic Name
N-(33-hydroxy-tritriacontanoyl)-sphing-4-enine
Synonyms
  • N-(33-hydroxy-tritriacontanoyl)-ceramide
  • N-(omega-hydroxy-tritriacontanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010110
Formula
C51H101NO4
Exact Mass
Calculate m/z
791.773059
Sum Composition
Cer 51:1;O3
Abbrev Chains
Cer 18:1;O2/33:0;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)
VSXBLHQVVDSYFJ-CWEFCRPCSA-N
InChi (Click to copy)
InChI=1S/C51H101NO4/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-45-50(55)49(48-54)52-51(56)46-43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-47-53/h42,45,49-50,53-55H,2-41,43-44,46-48H2,1H3,(H,52,56)/b45-42+/t49-,50+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119508

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 931.74
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 16.31
Molar Refractivity 247.46

Admin

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