Structure Database (LMSD)

Common Name
Cer(d18:0/28:0)
Systematic Name
N-(octacosanoyl)-sphinganine
Synonyms
  • N-(octacosanoyl)-dihydroceramide
  • Cer[NDS]
LM ID
LMSP02020049
Formula
C46H93NO3
Exact Mass
Calculate m/z
707.715544
Sum Composition
Cer 46:0;O2
Abbrev Chains
Cer 18:0;O2/28:0
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-acylsphinganines (dihydroceramides) [SP0202]

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
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)
LTRSBAYPGMPMNS-YWPUXERESA-N
InChi (Click to copy)
InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

CHEBI ID
72019
PubChem CID
70789060
SwissLipids ID
SLM:000389185

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 839.09
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 15.33
Molar Refractivity 222.57

Admin

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