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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:56 UTC
Update Date2019-07-23 06:32:21 UTC
HMDB IDHMDB0040352
Secondary Accession Numbers
  • HMDB40352
Metabolite Identification
Common Name2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
Description2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol is found in alcoholic beverages. 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol is a constituent of Vitis vinifera cv. Gewurztraminer.
Structure
Data?1563863541
SynonymsNot Available
Chemical FormulaC13H20O5
Average Molecular Weight256.2949
Monoisotopic Molecular Weight256.13107375
IUPAC Name2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
Traditional Name2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
CAS Registry NumberNot Available
SMILES
COC1=CC(CCCO)=CC=C1OC(CO)CO
InChI Identifier
InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3
InChI KeyWAPGRPJEBCULTQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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 Solubility0.73 g/LALOGPS
logP1.09ALOGPS
logP0.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.27ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.41 m³·mol⁻¹ChemAxon
Polarizability27.39 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, Positivesplash10-0040-1890000000-f1d35b1d8eaef7fd9a80JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0kg9-9455500000-99599e611935c21f1671JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1190000000-f4b2896dfc8a8227bd61JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-3950000000-388a181dba04d9efd573JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0690-6900000000-0f2095ab1f48d2c4c404JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1090000000-e08ae5eb3b9a0b299036JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5l-3980000000-52f467f02936e5a3c60fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0829-6900000000-f1c918b4c1e0ebe86fd0JSpectraViewer | 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 IDFDB020078
KNApSAcK IDNot Available
Chemspider ID8439856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10264377
PDB IDNot Available
ChEBI IDNot Available
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.. .