Structure Database (LMSD)

Common Name
Cer(d18:1/33:0)
Systematic Name
N-(tritriacontanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010128
Formula
C51H101NO3
Exact Mass
Calculate m/z
775.778144
Sum Composition
Cer 51:1;O2
Abbrev Chains
Cer 18:1;O2/33:0
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)
XJYLZUOJSXSLSS-XESLFECXSA-N
InChi (Click to copy)
InChI=1S/C51H101NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-16-14-12-10-8-6-4-2/h44,46,49-50,53-54H,3-43,45,47-48H2,1-2H3,(H,52,55)/b46-44+/t49-,50+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
145714789

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 922.95
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 17.05
Molar Refractivity 245.56

Admin

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