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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:08 UTC
Update Date2022-03-07 02:52:42 UTC
HMDB IDHMDB0030804
Secondary Accession Numbers
  • HMDB30804
Metabolite Identification
Common Name2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Description2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, also known as 3',4',5,6-tetrahydroxy-7-methoxyflavone, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is considered to be a flavonoid lipid molecule. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one has been detected, but not quantified in, fats and oils and sesames. This could make 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods.
Structure
Data?1563862040
Synonyms
ValueSource
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-oneChEBI
3',4',5,6-Tetrahydroxy-7-methoxyflavoneChEBI
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-oneChEBI
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9ciHMDB
3',4',5,6-Tetrahydroxy-7-methoxy-flavoneHMDB
5,6,3',4'-Tetrahydroxy-7-methoxyflavoneHMDB
Chemical FormulaC16H12O7
Average Molecular Weight316.2623
Monoisotopic Molecular Weight316.058302738
IUPAC Name2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one
Traditional Namepedalitin
CAS Registry Number22384-63-0
SMILES
COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChI KeyQWUHUBDKQQPMQG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • 6-hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 - 301 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.76ALOGPS
logP2.25ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.43ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.36 m³·mol⁻¹ChemAxon
Polarizability30.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+174.76131661259
DarkChem[M-H]-176.56131661259
DeepCCS[M+H]+176.24330932474
DeepCCS[M-H]-173.88530932474
DeepCCS[M-2H]-208.04930932474
DeepCCS[M+Na]+183.27630932474
AllCCS[M+H]+171.932859911
AllCCS[M+H-H2O]+168.332859911
AllCCS[M+NH4]+175.232859911
AllCCS[M+Na]+176.232859911
AllCCS[M-H]-171.332859911
AllCCS[M+Na-2H]-170.732859911
AllCCS[M+HCOO]-170.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-oneCOC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C15001.8Standard polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-oneCOC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C13275.3Standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-oneCOC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C13353.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23358.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TMS,isomer #2COC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23421.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TMS,isomer #3COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O23456.9Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TMS,isomer #4COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O23483.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O23407.1Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #2COC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O23386.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #3COC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23219.9Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #4COC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O23388.2Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #5COC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O23368.1Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TMS,isomer #6COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O23349.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O23266.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TMS,isomer #2COC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O23283.3Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TMS,isomer #3COC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O23259.8Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TMS,isomer #4COC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O23245.9Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,4TMS,isomer #1COC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O23230.4Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TBDMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23611.9Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TBDMS,isomer #2COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23715.4Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TBDMS,isomer #3COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O23737.9Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,1TBDMS,isomer #4COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O23758.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O23883.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #2COC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O23853.2Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #3COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O23785.5Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #4COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O23927.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #5COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O23903.8Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,2TBDMS,isomer #6COC1=CC2=C(C(O)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O23898.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TBDMS,isomer #1COC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O24014.1Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TBDMS,isomer #2COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O24044.6Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TBDMS,isomer #3COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O23991.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,3TBDMS,isomer #4COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O24010.0Semi standard non polar33892256
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one,4TBDMS,isomer #1COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O24115.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-0692000000-a7078c51afe7ad6525f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one GC-MS (4 TMS) - 70eV, Positivesplash10-0a7r-2022090000-1d606be9c93cd3a521562017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 10V, Positive-QTOFsplash10-014i-0029000000-0ac125b48c3d61543f382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 20V, Positive-QTOFsplash10-014i-0197000000-ec09a1d428fdad7b7b032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 40V, Positive-QTOFsplash10-0pb9-2790000000-1f82d5b37b3cc55244d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 10V, Negative-QTOFsplash10-014i-0019000000-6a6005e5b8cf1c4c39d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 20V, Negative-QTOFsplash10-014i-0189000000-dab47bf564143865e8472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 40V, Negative-QTOFsplash10-0a4r-6970000000-b41cc1b1bff6867e99f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 10V, Positive-QTOFsplash10-014i-0009000000-d4d9bcf99cd318117dc62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 20V, Positive-QTOFsplash10-014i-0009000000-31cd186a85b21b1ec8472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 40V, Positive-QTOFsplash10-0fk9-0394000000-0cb735aafd2a0ad5b1d62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 10V, Negative-QTOFsplash10-014i-0009000000-ad2963bbf6bb0a405a482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 20V, Negative-QTOFsplash10-0gi0-0049000000-9abe1832a511678237892021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002746
KNApSAcK IDC00003886
Chemspider IDNot Available
KEGG Compound IDC10119
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID7947
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .

Enzymes

General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-onedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → 6-[4-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → 6-[5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → 6-{[2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one → [5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic aciddetails