Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/30:0(30OH))
Systematic Name
N-(30-hydroxy-triacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(30-hydroxy-triacontanoyl)-hydroxyceramide
  • N-(omega-hydroxy-triacontanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02030050
Status
Active
Exact Mass
Calculate m/z
765.721024
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/30:0;O


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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)
QLQOFLVTEGHRHA-VLZBYBDGSA-N
InChi (Click to copy)
InChI=1S/C48H95NO5/c1-2-3-4-5-6-7-27-30-33-36-39-45(52)41-42-47(53)46(44-51)49-48(54)40-37-34-31-28-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-29-32-35-38-43-50/h41-42,45-47,50-53H,2-40,43-44H2,1H3,(H,49,54)/b42-41+/t45-,46+,47-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 888.63
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 14.40
Molar Refractivity 235.51

Admin

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