Metabolomics Structure Database

 
MW REGNO: 42690
Common Name:Flucloxacillin
Systematic Name:(2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
RefMet Name:Flucloxacillin
Synonyms: [PubChem Synonyms]
Exact Mass:
453.0561 (neutral)    Calculate m/z:
Formula:C19H17ClFN3O5S
InChIKey:UIOFUWFRIANQPC-JKIFEVAISA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactams [C0000160]
ClassyFire subclass:Beta lactams [C0000162]
ClassyFire direct parent:Penicillins [C0000174]
SMILES:Cc1c(c(c2c(cccc2F)Cl)no1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:21319
CHEBI ID:5098
HMDB ID:HMDB0014446
KEGG ID:C11748
Chemspider ID:20037
Plant Metabolite Hub(Pmhub):MS000022547

Calculated physicochemical properties (?):

Heavy Atoms: 30  
Rings: 4  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 361.64 Å3 molecule-1  
Toplogical Polar Sufrace Area: 112.74 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 7  
logP: 3.83  
Molar Refractivity: 108.67  
Fraction sp3 Carbons: 0.37  
sp3 Carbons: 7  

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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