4-tyrosol (PAMDB120529)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120529
Identification
Name: 4-tyrosol
Description:A phenol substituted at position 4 by a 2-hydroxyethyl group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-Hydroxybenzeneethanol
  • 4-Hydroxyphenylethanol
  • p-Hydroxyphenethyl alcohol
  • tyrosol
  • Tyrosol
Chemical Formula: C8H10O2
Average Molecular Weight: 138.166
Monoisotopic Molecular Weight: 138.06808
InChI Key: YCCILVSKPBXVIP-UHFFFAOYSA-N
InChI:InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
CAS number: 501-94-0
IUPAC Name:4-(2-hydroxyethyl)phenol
Traditional IUPAC Name: tyrosol
SMILES:C1(C(=CC=C(C=1)O)CCO)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as tyrosols. These are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Benzenoids
Sub ClassPhenols
Direct Parent Tyrosols
Alternative Parents
Substituents
  • Tyrosol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: 90 °C
Experimental Properties:
PropertyValueReference
Melting Point90 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility25.3 mg/mLALOGPS
logP0.85ALOGPS
logP1.19ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.61 m3·mol-1ChemAxon
Polarizability14.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
4-tyrosol + NAD+ → Hydrogen ion + (4-hydroxyphenyl)acetaldehyde + NADH
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-004i-1920000000-4795e885578e89b76024View in MoNA
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-49e061bee76cb42ff710View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-f0aacb9c7e251e486554View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fml-9400000000-8e06cbec5e72d3855569View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b7c90f6632ed711d170cView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-676aa996456f5f0baa94View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9800000000-6ea2f536e15d77c65310View in MoNA
    1D NMR1H NMR SpectrumNot Available
    1D NMR1H NMR SpectrumNot Available
    1D NMR13C NMR SpectrumNot Available
    References
    References:
    • Peng X, Wang Y, Sun K, Liu P, Yin X, Zhu W (2011)Cerebrosides and 2-pyridone alkaloids from the halotolerant fungus Penicillium chrysogenum grown in a hypersaline medium. Journal of natural products 74, Pubmed: 21381678
    • Almeida C, Part N, Bouhired S, Kehraus S, König GM (2011)Stachylines A-D from the sponge-derived fungus Stachylidium sp. Journal of natural products 74, Pubmed: 21162532
    Synthesis Reference: Zheng, Hong; Gao, Wenfang; Ji, Xueshi; Zhang, Shoufang. Improved method for synthesis of Tyrosol. Zhongguo Yaowu Huaxue Zazhi (2002), 12(3), 166-167.
    Material Safety Data Sheet (MSDS) Download (PDF)
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC1879
    HMDBHMDB04284
    CHEMSPIDER9964
    CHEBI1879
    PUBCHEM10393
    LIGAND-CPDC06044