Metabolomics Structure Database

 
MW REGNO: 50878
Common Name:2-acetamidofluorene
Systematic Name:N-(9H-fluoren-2-yl)acetamide
RefMet Name:2-Acetamidofluorene
Synonyms:2-AAF; 2-FAA; 2-acetamidofluorene; N-fluoren-2-ylacetamide [PubChem Synonyms]
Exact Mass:
223.0997 (neutral)    Calculate m/z:
Formula:C15H13NO
InChIKey:CZIHNRWJTSTCEX-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Fluorenes [C0000020]
ClassyFire subclass:Fluorenes [C0000020]
ClassyFire direct parent:Aromatic homopolycyclic compounds
SMILES:CC(=O)Nc1ccc2c(Cc3ccccc23)c1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5897
CHEBI ID:17356
HMDB ID:HMDB0244967
MetaCyc ID:2-ACETAMIDOFLUORENE
Plant Metabolite Hub(Pmhub):MS000008259

Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 210.49 Å3 molecule-1  
Toplogical Polar Sufrace Area: 29.10 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 3.22  
Molar Refractivity: 68.99  
Fraction sp3 Carbons: 0.13  
sp3 Carbons: 2  

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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