Metabolomics Structure Database

 
MW REGNO: 70964
Common Name:Clavulanate-9-aldehyde
Systematic Name:(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
RefMet Name:Clavulanate-9-aldehyde
Synonyms:C06661 [PubChem Synonyms]
Exact Mass:
197.0324 (neutral)    Calculate m/z:
Formula:C8H7NO5
InChIKey:NABDJFSYSZIMMH-PBFISZAISA-N
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:Alpha amino acids and derivatives [C0000060]
SMILES:C(=C/[C@H](C(=O)O)N2C(=O)C[C@H]2O1)C=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:15517793
CHEBI ID:27819
KEGG ID:C06661
Plant Metabolite Hub(Pmhub):MS000019289

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 166.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 85.98 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: -0.32  
Molar Refractivity: 42.93  
Fraction sp3 Carbons: 0.38  
sp3 Carbons: 3  

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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