Structure Database (LMSD)

HO H NH OH O OH H
Common Name
Cer(d18:1/35:0(35OH))
Systematic Name
N-(35-hydroxy-pentatriacontanoyl)-sphing-4-enine
Synonyms
  • N-(35-hydroxy-pentatriacontanoyl)-ceramide
  • N-(omega-hydroxy-pentatriacontanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010112
Formula
C53H105NO4
Exact Mass
Calculate m/z
819.804359
Sum Composition
Cer 53:1;O3
Abbrev Chains
Cer 18:1;O2/35:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MCQJGKLLXGTNBD-XKGLAWAESA-N
InChi (Click to copy)
InChI=1S/C53H105NO4/c1-2-3-4-5-6-7-8-29-32-35-38-41-44-47-52(57)51(50-56)54-53(58)48-45-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-31-34-37-40-43-46-49-55/h44,47,51-52,55-57H,2-43,45-46,48-50H2,1H3,(H,54,58)/b47-44+/t51-,52+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

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

Other Databases

PubChem CID
171119510

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 966.34
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 17.09
Molar Refractivity 256.69

Reactions

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Reactions graph legend

Admin

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