Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-04 20:34:42 UTC
Update Date2021-09-14 15:02:26 UTC
HMDB IDHMDB0059803
Secondary Accession Numbers
  • HMDB59803
Metabolite Identification
Common Name9-Hydroxyfluorene
Description9-Hydroxyfluorene, also known as 9-fluorenol or diphenylene carbinol, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 9-Hydroxyfluorene is an extremely weak basic (essentially neutral) compound (based on its pKa). 9-Hydroxyfluorene exists in all living organisms, ranging from bacteria to humans. 9-Hydroxyfluorene is a potentially toxic compound. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
Structure
Data?1563865976
Synonyms
ValueSource
9-FluorenolChEBI
9H-Fluoren-9-olChEBI
Diphenylene carbinolChEBI
FluorenolChEBI
Fluoren-9-olHMDB
9-HydroxyfluoreneChEBI
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name9H-fluoren-9-ol
Traditional Namefluorenol
CAS Registry NumberNot Available
SMILES
OC1C2=CC=CC=C2C2=CC=CC=C12
InChI Identifier
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
InChI KeyAFMVESZOYKHDBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP2.58ALOGPS
logP2.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.23 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.04131661259
DarkChem[M-H]-136.21431661259
DeepCCS[M-2H]-167.62230932474
DeepCCS[M+Na]+143.130932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.832859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-140.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-HydroxyfluoreneOC1C2=CC=CC=C2C2=CC=CC=C122946.4Standard polar33892256
9-HydroxyfluoreneOC1C2=CC=CC=C2C2=CC=CC=C121694.3Standard non polar33892256
9-HydroxyfluoreneOC1C2=CC=CC=C2C2=CC=CC=C121774.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Hydroxyfluorene,1TMS,isomer #1C[Si](C)(C)OC1C2=CC=CC=C2C2=CC=CC=C211781.3Semi standard non polar33892256
9-Hydroxyfluorene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C2=CC=CC=C2C2=CC=CC=C212024.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-1900000000-dccfe9b613dc6642476f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxyfluorene GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9160000000-c369bb00fb37c29fcad72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-0900000000-9a010a0b67d6d09c7bf72014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-83aa95b5df3ce2e3fa8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-861242999154b77c5d7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 40V, Positive-QTOFsplash10-014i-1900000000-b47a2bd5f791296a4f022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 10V, Negative-QTOFsplash10-001i-0900000000-519429154380f02121ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-470da991e68feb9e00312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 40V, Negative-QTOFsplash10-001i-0900000000-58bbb42e405f64268aec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 10V, Negative-QTOFsplash10-0f89-0900000000-e90626a3c2faac0a26382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-d5b3dbe1684ec4dddb612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 40V, Negative-QTOFsplash10-0udi-0900000000-ee736e6c7d6e1eda3b312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxyfluorene 40V, Positive-QTOFsplash10-001i-0900000000-c0afa250b5ab0ca875b42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.000225 (0.000205-0.000248) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.000185 (0.000159-0.000215) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.000130 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06711
BioCyc ID9FLUORENOL
BiGG IDNot Available
Wikipedia LinkFluorenol
METLIN IDNot Available
PubChem Compound74318
PDB IDNot Available
ChEBI ID16904
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029797
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available