Structure Database (LMSD)

Common Name
Cer(d18:1/36:0(36OH))
Systematic Name
N-(36-hydroxy-hexatriacontanoyl)-sphing-4-enine
Synonyms
  • N-(36-hydroxy-hexatriacontanoyl)-ceramide
  • N-(omega-hydroxy-hexatriacontanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010113
Formula
C54H107NO4
Exact Mass
Calculate m/z
833.820009
Sum Composition
Cer 54:1;O3
Abbrev Chains
Cer 18:1;O2/36:0;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)
QMFWGVQDUPUSKF-JAPASYNTSA-N
InChi (Click to copy)
InChI=1S/C54H107NO4/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-48-53(58)52(51-57)55-54(59)49-46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-50-56/h45,48,52-53,56-58H,2-44,46-47,49-51H2,1H3,(H,55,59)/b48-45+/t52-,53+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119511

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 983.64
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 17.48
Molar Refractivity 261.31

Admin

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