Structure Database (LMSD)

Common Name
Cer(d18:2/25:0)
Systematic Name
N-(pentacosanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[NSD]
LM ID
LMSP02010172
Formula
C43H83NO3
Exact Mass
Calculate m/z
661.637294
Sum Composition
Cer 43:2;O2
Abbrev Chains
Cer 18:2;O2/25:0
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)
MTKLJPZIYLXHBB-WHGUNNIFSA-N
InChi (Click to copy)
InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h8,10,36,38,41-42,45-46H,3-7,9,11-35,37,39-40H2,1-2H3,(H,44,47)/b10-8-,38-36+/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
171119516

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 781.91
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 13.71
Molar Refractivity 208.53

Admin

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