Showing metabocard for 2-Hydroxyfluorene (BMDB0096029)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:02 UTC
Update Date2020-04-22 18:55:37 UTC
BMDB IDBMDB0096029
Secondary Accession Numbers
  • BMDB96029
Metabolite Identification
Common Name2-Hydroxyfluorene
Description2-Hydroxyfluorene, also known as fluoren-2-ol, 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. Based on a literature review very few articles have been published on 2-Hydroxyfluorene.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Fluoren-2-olKegg
2-FluorenolHMDB
2-Hydroxy fluoreneHMDB
9H-Fluoren-2-olHMDB
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name9H-fluoren-2-ol
Traditional Name2-hydroxyfluorene
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)C1=CC=CC=C1C2
InChI Identifier
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
InChI KeyZDOIAPGLORMKTR-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.45ALOGPS
logP3.44ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
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
Polarizability20.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-0900000000-b03b603499a0575db059View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00ei-8980000000-bd84a5b00fd08aad8213View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-001i-0900000000-5839cc700ec5f290928dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-001i-0900000000-db7959a846d86cfc7db2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001i-0900000000-643c25727ea4887f5a63View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-001i-0900000000-28a364b70bba6b074177View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-001i-0900000000-aaffac8315f9aa99e80bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-001i-0900000000-c9ab4170c09bda10bbdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3569ac1b7a6ca6edaf81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-07bee55e148c597814c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-b49ba7080a4f6421df7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2aea314e447f6c21a0a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2aea314e447f6c21a0a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-0900000000-aba7b7ce5b99d234acc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-7ceb6fe12a35d032199fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-15cd251b6ee385441b91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0900000000-086541f10445ea8b2f1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-0900000000-461e84641eb35861d3a5View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-e21675dfc167aa38ce6fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013163
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029318
KNApSAcK IDNot Available
Chemspider ID68072
KEGG Compound IDC14460
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorenol
METLIN IDNot Available
PubChem Compound75547
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available