Metabolomics Structure Database

 
MW REGNO: 43445
Common Name:Dexamethasone
Systematic Name:(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one
RefMet Name:Dexamethasone
Synonyms: [PubChem Synonyms]
Exact Mass:
392.1999 (neutral)    Calculate m/z:
Formula:C22H29FO5
InChIKey:UREBDLICKHMUKA-CXSFZGCWSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:View MS spectra
SMILES:C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5743
CHEBI ID:41879
HMDB ID:HMDB0015364
KEGG ID:C15643
Chemspider ID:5541
MetaCyc ID:CPD-10549
EPA CompTox DB:DTXCID40208684

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 379.18 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 3.04  
Molar Refractivity: 101.97  
Fraction sp3 Carbons: 0.73  
sp3 Carbons: 16  

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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