Structure Database (LMSD)

Common Name
Cer(d18:2/29:0)
Systematic Name
N-(nonacosanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[NSD]
LM ID
LMSP02010176
Formula
C47H91NO3
Exact Mass
Calculate m/z
717.699894
Sum Composition
Cer 47:2;O2
Abbrev Chains
Cer 18:2;O2/29:0
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)
QGVWGFPYCMFHAU-PSVMFKNSSA-N
InChi (Click to copy)
InChI=1S/C47H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h8,10,40,42,45-46,49-50H,3-7,9,11-39,41,43-44H2,1-2H3,(H,48,51)/b10-8-,42-40+/t45-,46+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
171119523

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 851.11
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 15.27
Molar Refractivity 226.99

Admin

Created at
4th May 2020
Updated at
4th May 2020