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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-06 16:00:14 UTC
Update Date2021-09-14 15:47:10 UTC
HMDB IDHMDB0006765
Secondary Accession Numbers
  • HMDB06765
Metabolite Identification
Common Name2-Methoxy-estradiol-17b 3-glucuronide
Description2-Methoxy-estradiol-17beta 3-glucuronide is a natural human metabolite of 2-Methoxy-estradiol-17beta generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.
Structure
Data?1582752404
Synonyms
ValueSource
(17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acidChEBI
2-MeOE2 3gChEBI
2-Methoxy-17beta-estradiol 3-beta-D-glucuronideChEBI
2-Methoxy-17beta-estradiol 3-beta-glucuronideChEBI
2-Methoxy-17beta-estradiol 3-glucosiduronic acidChEBI
2-Methoxy-17beta-estradiol 3-glucuronideChEBI
2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronic acid)ChEBI
2-Methoxy-17beta-estradiol 3-O-glucuronideChEBI
2-Methoxy-estradiol-17beta 3-glucuronideChEBI
2-Methoxyestradiol 3-glucuronideChEBI
(17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronateGenerator
(17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acidGenerator
(17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronateGenerator
(17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronateGenerator
(17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acidGenerator
2-Methoxy-17b-estradiol 3-b-D-glucuronideGenerator
2-Methoxy-17β-estradiol 3-β-D-glucuronideGenerator
2-Methoxy-17b-estradiol 3-b-glucuronideGenerator
2-Methoxy-17β-estradiol 3-β-glucuronideGenerator
2-Methoxy-17b-estradiol 3-glucosiduronateGenerator
2-Methoxy-17b-estradiol 3-glucosiduronic acidGenerator
2-Methoxy-17beta-estradiol 3-glucosiduronateGenerator
2-Methoxy-17β-estradiol 3-glucosiduronateGenerator
2-Methoxy-17β-estradiol 3-glucosiduronic acidGenerator
2-Methoxy-17b-estradiol 3-glucuronideGenerator
2-Methoxy-17β-estradiol 3-glucuronideGenerator
2-Methoxy-17b-estradiol 3-O-(b-D-glucuronate)Generator
2-Methoxy-17b-estradiol 3-O-(b-D-glucuronic acid)Generator
2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronate)Generator
2-Methoxy-17β-estradiol 3-O-(β-D-glucuronate)Generator
2-Methoxy-17β-estradiol 3-O-(β-D-glucuronic acid)Generator
2-Methoxy-17b-estradiol 3-O-glucuronideGenerator
2-Methoxy-17β-estradiol 3-O-glucuronideGenerator
2-Methoxy-estradiol-17β 3-glucuronideGenerator
2-Methoxy-estradiol-17b 3-glucuronideGenerator
Chemical FormulaC25H34O9
Average Molecular Weight478.5321
Monoisotopic Molecular Weight478.220282686
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1
InChI Identifier
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
InChI KeyLLCPFVIBUZJITJ-GVEMAFOVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroid glucuronide conjugates
Alternative Parents
Substituents
  • Steroid-glucuronide-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Estrane-skeleton
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Phenanthrene
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Anisole
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP1.51ALOGPS
logP1.64ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.38 m³·mol⁻¹ChemAxon
Polarizability50.65 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+215.4830932474
DeepCCS[M-H]-213.65930932474
DeepCCS[M-2H]-247.69430932474
DeepCCS[M+Na]+221.63430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-estradiol-17b 3-glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C14442.9Standard polar33892256
2-Methoxy-estradiol-17b 3-glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C13970.4Standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C14196.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123939.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123951.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123949.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123909.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123945.3Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123894.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123870.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123917.4Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123923.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123908.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123881.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123915.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123920.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123895.4Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123914.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123881.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123874.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123890.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123877.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123908.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123902.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123902.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123886.4Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123866.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123899.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]123894.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123891.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123894.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123905.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123898.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,5TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]123908.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124173.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124189.5Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124184.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124168.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124173.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124369.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124347.4Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124369.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124375.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124362.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124368.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124372.7Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124381.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124378.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124377.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124552.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124566.1Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124576.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124552.9Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124552.6Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124555.8Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124562.2Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]124557.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124548.0Semi standard non polar33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]124558.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-6105900000-f560fb4546aa790fff902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-00c0-2231119000-4dea848130a2577fe3662017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 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-Methoxy-estradiol-17b 3-glucuronide 10V, Positive-QTOFsplash10-0imr-0164900000-fabd55aec7273f8276372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Positive-QTOFsplash10-0f79-0294100000-acfd0524da9cd46f00192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Positive-QTOFsplash10-000i-1491000000-7d67c6cbf806a0d2f9582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Negative-QTOFsplash10-0fc0-1213900000-32e439e20e04c6dd976c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Negative-QTOFsplash10-0ue9-3498700000-227778cad1a9cef316792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Negative-QTOFsplash10-0f79-4194000000-dfbc4d875d8d54d60ba12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Positive-QTOFsplash10-0imi-0002900000-00c8660faed36fa950402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Positive-QTOFsplash10-0udr-0269700000-f97f9cc83edda570bd022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Positive-QTOFsplash10-057i-4911200000-1e8ef60d4e035058d2322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Negative-QTOFsplash10-004i-0100900000-6f0ac8783f6b503597a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Negative-QTOFsplash10-0zfr-3259500000-2bbfbe0abd28fb90b1d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Negative-QTOFsplash10-0hj9-2094200000-15d055bb234534318fb92021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024068
KNApSAcK IDNot Available
Chemspider ID391375
KEGG Compound IDC11131
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443076
PDB IDNot Available
ChEBI ID36491
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 ReferencesNot Available

Only showing the first 10 proteins. There are 22 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT2B10
Uniprot ID:
P36537
Molecular weight:
60773.485
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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 has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT1A8
Uniprot ID:
Q9HAW9
Molecular weight:
59741.035
Reactions
2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphatedetails

Only showing the first 10 proteins. There are 22 proteins in total.