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 [C0002448]
ClassyFire class:	Fluorenes [C0000020]
ClassyFire subclass:	Fluorenes [C0000020]
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

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	167.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	2.96
Molar Refractivity:	56.35
Fraction sp3 Carbons:	0.08
sp3 Carbons:	1

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