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Showing Compound 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol (FDB013678)

Record Information
Version1.0
Creation date2010-04-08 22:10:51 UTC
Update date2019-11-26 03:08:51 UTC
Primary IDFDB013678
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol
Description1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, also known as isomethoxyhydroxyphenylglycol or isomhpg, 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. 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol has been detected, but not quantified in, herbs and spices. This could make 1-(3-hydroxy-4-methoxyphenyl)-1,2-ethanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol.
CAS Number213466-88-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.67 g/LALOGPS
logP-0.33ALOGPS
logP0.11ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.28 m³·mol⁻¹ChemAxon
Polarizability18.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O4
IUPAC name1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol
InChI IdentifierInChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3
InChI KeyFBDKAIYPFAFJHV-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C(C=C1)C(O)CO
Average Molecular Weight184.1892
Monoisotopic Molecular Weight184.073558872
Classification
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
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • 1,2-diol
  • Secondary alcohol
  • Ether
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-2900000000-af4e961c7afa128f8684Spectrum
Predicted GC-MS1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-7149000000-ec9fa3d815a77febed45Spectrum
Predicted GC-MS1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-a45fdc259503612af5152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0900000000-f66bc0b967e99e7f61742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fka-4900000000-24b846d3e3e579d797e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8e1906355852432839ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-060r-1900000000-8acc7fa9ee0452288fe72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-d20fd862be969f90cbdb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-cfc37e9147dfb9ba71232021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2900000000-59428c4fbe70aa5a3ab62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-56754d0d01221c8ed25f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00si-0900000000-f938d40a9aebd9eb4c992021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tp-2900000000-52a820cb1503420840412021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-8900000000-7a5d14446d6cfba010df2021-09-25View Spectrum
NMRNot Available
ChemSpider ID149026
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID170451
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35056
CRC / DFC (Dictionary of Food Compounds) IDMKF52-H:JFW21-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference