Metabolomics Structure Database

 
MW REGNO: 71069
Common Name:Cephacetrile sodium
Systematic Name:sodium;(6R,7R)-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
RefMet Name:Cephacetrile sodium
Synonyms:Cefacetrile sodium; Cristacef; Celtol; Celtol Ampullen; Sodium cefacetril [PubChem Synonyms]
Exact Mass:
361.0344 (neutral)    Calculate m/z:
Formula:C13H12N3NaO6S
InChIKey:GXCRUTWHNMMJEK-WYUVZMMLSA-M
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:N-acyl-alpha amino acids and derivatives [C0001189]
SMILES:[Na+].CC(=O)OCC1CS[C@@H]2[C@H](NC(=O)CC#N)C(=O)N2C=1C([O-])=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:23668837
CHEBI ID:31364
HMDB ID:HMDB0015484
KEGG ID:C12691

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 293.19 Å3 molecule-1  
Toplogical Polar Sufrace Area: 139.63 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 8  
logP: -0.99  
Molar Refractivity: 76.61  
Fraction sp3 Carbons: 0.46  
sp3 Carbons: 6  

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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