Structure Database (LMSD)

Common Name
Cer(d18:2/34:0(34OH))
Systematic Name
N-(34-hydroxy-tetratriacontanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[OSD]
LM ID
LMSP02010199
Status
Active
Exact Mass
Calculate m/z
803.773059
Formula
Abbrev
Abbrev Chains
Cer 18:2;O2/34:0;O


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WXGFMFGGMMPOTM-HZWBRLBPSA-N
InChi (Click to copy)
InChI=1S/C52H101NO4/c1-2-3-4-5-6-7-8-28-31-34-37-40-43-46-51(56)50(49-55)53-52(57)47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-30-33-36-39-42-45-48-54/h4-5,43,46,50-51,54-56H,2-3,6-42,44-45,47-49H2,1H3,(H,53,57)/b5-4-,46-43+/t50-,51+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 946.40
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 16.48
Molar Refractivity 251.98

Reactions

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Created at
18th May 2020
Updated at
18th May 2020