2-Methoxy-estradiol-17b 3-glucuronide (CHEM022532)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:38:46 UTC
Update Date2016-11-09 01:17:31 UTC
Accession NumberCHEM022532
Identification
Common Name2-Methoxy-estradiol-17b 3-glucuronide
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical 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 Mass478.532 g/mol
Monoisotopic Mass478.220 g/mol
CAS Registry NumberNot Available
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
SMILESCOC1=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 IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-6105900000-f560fb4546aa790fff90Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00c0-2231119000-4dea848130a2577fe366Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0imr-0164900000-fabd55aec7273f827637Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0294100000-acfd0524da9cd46f0019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1491000000-7d67c6cbf806a0d2f958Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fc0-1213900000-32e439e20e04c6dd976cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-3498700000-227778cad1a9cef31679Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-4194000000-dfbc4d875d8d54d60ba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0imi-0002900000-00c8660faed36fa95040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0269700000-f97f9cc83edda570bd02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057i-4911200000-1e8ef60d4e035058d232Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0100900000-6f0ac8783f6b503597a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-3259500000-2bbfbe0abd28fb90b1d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0hj9-2094200000-15d055bb234534318fb9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0006765
FooDB IDFDB024068
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID391375
ChEBI ID36491
PubChem Compound ID443076
Kegg Compound IDC11131
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15472229