Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68036
Common Name:	2-Nitro-9H-fluoren-9-ol
Systematic Name:	2-nitro-9H-fluoren-9-ol
Synonyms:	9-Hydroxy-2-nitrofluorene; CCRIS 8021; 9H-Fluoren-9-ol, 2-nitro-; 9-OHNF [PubChem Synonyms]
Exact Mass:	227.0582 (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:	C13H9NO3
InChIKey:	ZUXWEWNCAHRWBV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Fluorenes
ClassyFire subclass:	Fluorenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	c1ccc2c(c1)c1ccc(cc1C2O)[N+](=O)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94989
KEGG ID:	C10924
Plant Metabolite Hub(Pmhub):	MS000022023

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.