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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:41 UTC
Update Date2023-02-21 17:23:03 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, also known as vanillyl glycol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol has been detected, but not quantified in, herbs and spices. This could make 3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol.
Structure
Thumb
Synonyms
ValueSource
Vanillyl glycolHMDB
4-Hydroxy-3-methoxyphenyl-1-propane-1,2-diolHMDB
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
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility26250 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833261
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.. .