Structure Database (LMSD)

Common Name
Cer(d18:1/29:0(29OH))
Systematic Name
N-(29-hydroxy-nonacosanoyl)-sphing-4-enine
Synonyms
  • N-(29-hydroxy-nonacosanoyl)-ceramide
  • N-(omega-hydroxy-nonacosanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010106
Formula
C47H93NO4
Exact Mass
Calculate m/z
735.710459
Sum Composition
Cer 47:1;O3
Abbrev Chains
Cer 18:1;O2/29:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
AKQJCQYGLMQQOP-JGJGLNIGSA-N
InChi (Click to copy)
InChI=1S/C47H93NO4/c1-2-3-4-5-6-7-8-23-26-29-32-35-38-41-46(51)45(44-50)48-47(52)42-39-36-33-30-27-24-21-19-17-15-13-11-9-10-12-14-16-18-20-22-25-28-31-34-37-40-43-49/h38,41,45-46,49-51H,2-37,39-40,42-44H2,1H3,(H,48,52)/b41-38+/t45-,46+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119506

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 862.54
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 14.75
Molar Refractivity 228.99

Admin

Created at
24th Apr 2020
Updated at
24th Apr 2020