Showing metabocard for 2-Methoxy-estradiol-17b 3-glucuronide (BMDB0006765)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:25:46 UTC
Update Date2020-05-11 20:24:43 UTC
BMDB IDBMDB0006765
Secondary Accession Numbers
  • BMDB06765
Metabolite Identification
Common Name2-Methoxy-estradiol-17b 3-glucuronide
Description2-Methoxy-estradiol-17b 3-glucuronide, also known as 2-meoe2 3G, 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. Thus, 2-methoxy-estradiol-17b 3-glucuronide is considered to be a steroid conjugate. Based on a literature review a significant number of articles have been published on 2-Methoxy-estradiol-17b 3-glucuronide.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-6105900000-f560fb4546aa790fff90View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00c0-2231119000-4dea848130a2577fe366View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0imr-0164900000-fabd55aec7273f827637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0294100000-acfd0524da9cd46f0019View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1491000000-7d67c6cbf806a0d2f958View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fc0-1213900000-32e439e20e04c6dd976cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-3498700000-227778cad1a9cef31679View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-4194000000-dfbc4d875d8d54d60ba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0imi-0002900000-00c8660faed36fa95040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0269700000-f97f9cc83edda570bd02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057i-4911200000-1e8ef60d4e035058d232View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0100900000-6f0ac8783f6b503597a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-3259500000-2bbfbe0abd28fb90b1d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0hj9-2094200000-15d055bb234534318fb9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0006765
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available