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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:41 UTC
Update Date2019-07-23 06:12:31 UTC
HMDB IDHMDB0033093
Secondary Accession Numbers
  • HMDB33093
Metabolite Identification
Common Name3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
Description3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol is found in herbs and spices. 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol is a constituent of allspice (Pimenta dioica).
Structure
Data?1563862351
Synonyms
ValueSource
Vanillyl glycolMeSH
4-Hydroxy-3-methoxyphenyl-1-propane-1,2-diolMeSH
Chemical FormulaC10H14O4
Average Molecular Weight198.2158
Monoisotopic Molecular Weight198.089208936
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
Traditional Name3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CAS Registry Number220006-74-6
SMILES
COC1=C(O)C=CC(CC(O)CO)=C1
InChI Identifier
InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3
InChI KeyQGFJORGLNPWXMK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,2-diol
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
Water Solubility4.21 g/LALOGPS
logP-0.12ALOGPS
logP0.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability20.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m0-3900000000-46917e23db94a713cbd6JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fft-8219200000-2258dd017e1666c76e34JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-1facd880112114639a0cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ej-1900000000-5747cdcba805aabd27ceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y9-4900000000-0bbe834aa67af78eb931JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-42a6196302ed5c3350bcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-1900000000-b8c59f79f4e7b986b8f9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-7900000000-e9d800b160cebdbbc0c5JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB011088
KNApSAcK IDNot Available
Chemspider ID141911
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161566
PDB IDNot Available
ChEBI ID125366
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.. .