Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51648
Common Name:	Fluorene
Systematic Name:	9H-fluorene;fluorene
RefMet Name:	Fluorene
Synonyms:	Fluoren; o-biphenylenemethane [PubChem Synonyms]
Exact Mass:	166.0782 (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:	C13H10
InChIKey:	NIHNNTQXNPWCJQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Fluorenes [C0000020]
ClassyFire subclass:	Fluorenes [C0000020]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)Cc1ccccc21
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6853
CHEBI ID:	28266
HMDB ID:	HMDB0252355
KEGG ID:	C07715
BMRB ID:	bmse000524
MetaCyc ID:	FLUORENE
NP-MRD ID(NMR):	NP0002773
EPA CompTox DB:	DTXCID604105
Plant Metabolite Hub(Pmhub):	MS000008151

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