Structure Database (LMSD)

Common Name
Cer(d18:2/26:0)
Systematic Name
N-(hexacosanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[NSD]
LM ID
LMSP02010173
Formula
C44H85NO3
Exact Mass
Calculate m/z
675.652944
Sum Composition
Cer 44:2;O2
Abbrev Chains
Cer 18:2;O2/26:0
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)
BIXMPORZPDFABC-SDGKVETASA-N
InChi (Click to copy)
InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10,37,39,42-43,46-47H,3-7,9,11-36,38,40-41H2,1-2H3,(H,45,48)/b10-8-,39-37+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
171119518

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 799.21
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 14.10
Molar Refractivity 213.14

Admin

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