Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42233
Common Name:	2-Hydroxyfluorene
Systematic Name:	9H-fluoren-2-ol
RefMet Name:	2-Hydroxyfluorene
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0732 (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:	C13H10O
InChIKey:	ZDOIAPGLORMKTR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Fluorenes
ClassyFire subclass:	Fluorenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	c1ccc2c(c1)Cc1cc(ccc21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75547
CHEBI ID:	34289
HMDB ID:	HMDB0013163
KEGG ID:	C14460
Chemspider ID:	68072
EPA CompTox DB:	DTXCID0027569
Plant Metabolite Hub(Pmhub):	MS000023728

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.