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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:37 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032583
Secondary Accession Numbers
  • HMDB32583
Metabolite Identification
Common Name4'-Hydroxy-2-biphenylcarboxylic acid
Description4'-Hydroxy-2-biphenylcarboxylic acid, also known as 4'-hydroxy-[1,1'-biphenyl]-2-carboxylate, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 4'-Hydroxy-2-biphenylcarboxylic acid.
Structure
Data?1563862278
Synonyms
ValueSource
4'-Hydroxy-2-biphenylcarboxylateGenerator
4'-Hydroxy-[1,1'-biphenyl]-2-carboxylateHMDB
Chemical FormulaC13H10O3
Average Molecular Weight214.2167
Monoisotopic Molecular Weight214.062994186
IUPAC Name2-(4-hydroxyphenyl)benzoic acid
Traditional Name2-(4-hydroxyphenyl)benzoic acid
CAS Registry Number67526-82-3
SMILES
OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C13H10O3/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8,14H,(H,15,16)
InChI KeyWJRHSYCQNCDYMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point206.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility553 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.37ALOGPS
logP2.97ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.43 m³·mol⁻¹ChemAxon
Polarizability21.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.61231661259
DarkChem[M-H]-146.32731661259
DeepCCS[M+H]+146.62430932474
DeepCCS[M-H]-144.22830932474
DeepCCS[M-2H]-177.43630932474
DeepCCS[M+Na]+152.53730932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-Hydroxy-2-biphenylcarboxylic acidOC(=O)C1=CC=CC=C1C1=CC=C(O)C=C13434.3Standard polar33892256
4'-Hydroxy-2-biphenylcarboxylic acidOC(=O)C1=CC=CC=C1C1=CC=C(O)C=C12011.0Standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acidOC(=O)C1=CC=CC=C1C1=CC=C(O)C=C12102.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4'-Hydroxy-2-biphenylcarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C12141.9Semi standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C=C12146.0Semi standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C)C=C12132.5Semi standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C12431.8Semi standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C=C12450.2Semi standard non polar33892256
4'-Hydroxy-2-biphenylcarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12635.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-0920000000-d94044e491d3cb7dfe762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00xr-5092000000-7bffd4a3398d384a88892017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 10V, Positive-QTOFsplash10-014i-0390000000-d07c4152432432da326a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 20V, Positive-QTOFsplash10-00kb-0950000000-185e588723ec939002c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 40V, Positive-QTOFsplash10-0006-2900000000-b7b1f031b853d12dd3f32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 10V, Negative-QTOFsplash10-03di-0390000000-5e94b5f03f35b2b073622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 20V, Negative-QTOFsplash10-02t9-0950000000-4309a5031fedf5cc7ae92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 40V, Negative-QTOFsplash10-014i-0900000000-9ad5614472d4d131d4f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 10V, Positive-QTOFsplash10-0002-0930000000-fabd382fe3f6e258f8fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 20V, Positive-QTOFsplash10-0002-0900000000-429c0de1074482bc06ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 40V, Positive-QTOFsplash10-014j-0900000000-557554b659428c47f2fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 10V, Negative-QTOFsplash10-014i-0900000000-5f405abe20ed15fb1ad32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 20V, Negative-QTOFsplash10-014i-0900000000-53ec892a9fdf50d746512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-2-biphenylcarboxylic acid 40V, Negative-QTOFsplash10-014i-0900000000-7aeee1c9adcdd44385a52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010520
KNApSAcK IDNot Available
Chemspider ID2040056
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2759303
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .