Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/29:0(29OH))
Systematic Name
N-(29-hydroxy-nonacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(29-hydroxy-nonacosanoyl)-hydroxyceramide
  • N-(omega-hydroxy-nonacosanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02030049
Status
Active
Exact Mass
Calculate m/z
751.705374
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/29:0;O


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
PLKPIYIBPVTGGN-DEETTWBFSA-N
InChi (Click to copy)
InChI=1S/C47H93NO5/c1-2-3-4-5-6-7-26-29-32-35-38-44(51)40-41-46(52)45(43-50)48-47(53)39-36-33-30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-28-31-34-37-42-49/h40-41,44-46,49-52H,2-39,42-43H2,1H3,(H,48,53)/b41-40+/t44-,45+,46-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=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 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 871.33
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 14.01
Molar Refractivity 230.89

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