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Showing Compound 3-Methoxy-4-Hydroxyphenylglycol sulfate (FDB023144)

Record Information
Version1.0
Creation date2011-09-21 00:25:18 UTC
Update date2015-10-09 22:32:38 UTC
Primary IDFDB023144
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methoxy-4-Hydroxyphenylglycol sulfate
Description3-Methoxy-4-Hydroxyphenylglycol sulfate 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-Methoxy-4-Hydroxyphenylglycol sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methoxy-4-hydroxyphenylglycol sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Methoxy-4-Hydroxyphenylglycol sulfate.
CAS Number71324-20-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Methoxy-4-hydroxyphenylglycol sulfuric acidGenerator
3-Methoxy-4-hydroxyphenylglycol sulphateGenerator
3-Methoxy-4-hydroxyphenylglycol sulphuric acidGenerator
(3-Methoxy-4-sulfonyloxyphenyl)glycolHMDB
3-Methoxy-4-hydroxyphenyl glycol sulfateHMDB
4-Hydroxy-3-methoxyphenylglycol sulfateHMDB
4-Hydroxy-3-methoxyphenylglycol sulphateHMDB
MHPG-SulfateHMDB
MHPG-SulphateHMDB
MHPG-SO4MeSH, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate conjugateMeSH, HMDB
4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfateMeSH, HMDB
3-Methoxy-4--hydroxyphenylethyleneglycol sulfateMeSH, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonateGenerator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonateGenerator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acidGenerator, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfateMeSH
3-Methoxy-4-Hydroxyphenyl Glycol Sulfatehmdb
3-Methoxy-4-Hydroxyphenylglycol Sulfatehmdb
3-Methoxy-4-Hydroxyphenylglycol Sulfic acidhmdb
4-hydroxy-3methoxyphenylglycol sulfatehmdb
MHPG-sulfatehmdb
MHPG-sulphateHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.33 g/LALOGPS
logP-1.2ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.27 m³·mol⁻¹ChemAxon
Polarizability23.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O7S
IUPAC name[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid
InChI IdentifierInChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)
InChI KeySBKADJXSGGTEPN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O
Average Molecular Weight264.252
Monoisotopic Molecular Weight264.030373428
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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ether
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methoxy-4-Hydroxyphenylglycol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f8i-1980000000-41223f193dcf8e191a75Spectrum
Predicted GC-MS3-Methoxy-4-Hydroxyphenylglycol sulfate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-074u-6029000000-d8acb433815a97003644Spectrum
Predicted GC-MS3-Methoxy-4-Hydroxyphenylglycol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methoxy-4-Hydroxyphenylglycol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-03di-0290000000-7901e0596340205d77cd2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0002-0900000000-2b388bbafdea091e86c22012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-00di-1900000000-7d2a316671cc82628c3d2012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-1efc277906919883cdd32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-1970000000-f28c27b0466ab1a9b2212017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-5910000000-5e025064b9d7becbb9132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-11901828604d652640612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02h9-0920000000-7bb356eec83ec41f3a662017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aw9-4900000000-48e35fa58094c5561c242017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-a3747b3d4356164d7b252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9440000000-05455596d1e5f3e9ef8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-9720000000-8695b5ae9470e7f3cdff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-055072c13c98b1b7b52d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00g1-2900000000-5e2fb2cb34690cd8a2672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0unj-9800000000-2dc8ae4ab8cc7aa222682021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID2299668
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3035420
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03332
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference