Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:1/35:0)
Systematic Name
N-(pentatriacontanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010130
Formula
C53H105NO3
Exact Mass
Calculate m/z
803.809444
Sum Composition
Cer 53:1;O2
Abbrev Chains
Cer 18:1;O2/35:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

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

String Representations

InChiKey (Click to copy)
OXWTUZMJUYATQP-YATVUGEWSA-N
InChi (Click to copy)
InChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+/t51-,52+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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
145714791

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 957.55
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 17.83
Molar Refractivity 254.79

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
27th Apr 2020
Updated at
27th Apr 2020