Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/28:0(28OH))
Systematic Name
N-(28-hydroxy-octacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(28-hydroxy-octacosanoyl)-hydroxyceramide
  • N-(omega-hydroxy-octacosanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02030048
Status
Active
Exact Mass
Calculate m/z
737.689724
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/28:0:O


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FWVOAVCKJQXTMR-KLDIEGGHSA-N
InChi (Click to copy)
InChI=1S/C46H91NO5/c1-2-3-4-5-6-7-25-28-31-34-37-43(50)39-40-45(51)44(42-49)47-46(52)38-35-32-29-26-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-27-30-33-36-41-48/h39-40,43-45,48-51H,2-38,41-42H2,1H3,(H,47,52)/b40-39+/t43-,44+,45-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

References

Reference
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC-MS/MS.
J Lipid Res. 2020
DOI: 10.1194/jlr.RA120000671
PMID: 32265320

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

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 854.03
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 13.62
Molar Refractivity 226.27

Admin

Created at
24th Apr 2020
Updated at
1st May 2020