Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H13NO
InChIKey:	CZIHNRWJTSTCEX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Fluorenes
ClassyFire subclass:	Fluorenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)Nc1ccc2c(Cc3ccccc23)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.