Structure Database (LMSD)

Common Name
Cer(d18:1/34:0)
Systematic Name
N-(tetratriacontanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010129
Formula
C52H103NO3
Exact Mass
Calculate m/z
789.793794
Sum Composition
Cer 52:1;O2
Abbrev Chains
Cer 18:1;O2/34:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

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)
REIMMTXEDRZOAC-LBVNOBLISA-N
InChi (Click to copy)
InChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-52(56)53-50(49-54)51(55)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h45,47,50-51,54-55H,3-44,46,48-49H2,1-2H3,(H,53,56)/b47-45+/t50-,51+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
145714790

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 940.25
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 17.44
Molar Refractivity 250.17

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