Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-04 20:34:11 UTC
Update Date2023-02-21 17:29:25 UTC
HMDB IDHMDB0059802
Secondary Accession Numbers
  • HMDB59802
Metabolite Identification
Common Name3-Hydroxyfluorene
Description3-Hydroxyfluorene 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. 3-Hydroxyfluorene is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-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?1677000565
SynonymsNot Available
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name9H-fluoren-3-ol
Traditional Name9H-fluoren-3-ol
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(CC3=CC=CC=C23)C=C1
InChI Identifier
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2
InChI KeyPVUBSZGNXLNTLX-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility0.053 g/LALOGPS
logP3.45ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.38 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]+139.70331661259
DarkChem[M-H]-137.69331661259
DeepCCS[M-2H]-174.77830932474
DeepCCS[M+Na]+149.23730932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C12988.7Standard polar33892256
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C11782.0Standard non polar33892256
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C11909.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxyfluorene,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2CC3=CC=CC=C3C2=C11933.5Semi standard non polar33892256
3-Hydroxyfluorene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2CC3=CC=CC=C3C2=C12212.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-0900000000-9caae5682e24943b66ee2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (1 TMS) - 70eV, Positivesplash10-00ei-7890000000-dc2ed181915a9d0ff82a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 30V, Negative-QTOFsplash10-001i-0900000000-643c25727ea4887f5a632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 15V, Negative-QTOFsplash10-001i-0900000000-c9ab4170c09bda10bbdb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 45V, Negative-QTOFsplash10-001i-0900000000-28a364b70bba6b0741772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 60V, Negative-QTOFsplash10-001i-0900000000-aaffac8315f9aa99e80b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 75V, Negative-QTOFsplash10-001i-0900000000-db7959a846d86cfc7db22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 90V, Negative-QTOFsplash10-001i-0900000000-5839cc700ec5f290928d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-e20c562d631abed3cdcf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-89891ebbb25c03befa7f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Positive-QTOFsplash10-0gb9-0900000000-f30b1e4f202f55e383422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Negative-QTOFsplash10-001i-0900000000-3569ac1b7a6ca6edaf812016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-07bee55e148c597814c32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Negative-QTOFsplash10-001i-0900000000-04fd984cfa41093aa9cf2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Negative-QTOFsplash10-001i-0900000000-2aea314e447f6c21a0a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-2aea314e447f6c21a0a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Negative-QTOFsplash10-0fai-0900000000-5171fb2408ab959e16a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Positive-QTOFsplash10-001i-0900000000-f37925c99935a62fa3cc2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0000757 (0.000067-0.0000881) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.0000745 (0.0000651-0.0000862) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.000078 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorenol
METLIN IDNot Available
PubChem Compound96088
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029795
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available