17b-Estradiol 3-glucuronide (CHEM034744)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:10:44 UTC
Update Date2016-11-09 01:21:11 UTC
Accession NumberCHEM034744
Identification
Common Name17b-Estradiol 3-glucuronide
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
D-Myo-inositol 3,4-bisphosphateChEBI
Inositol 3,4-bisphosphateChEBI
D-Myo-inositol 3,4-bisphosphoric acidGenerator
Inositol 3,4-bisphosphoric acidGenerator
1D-Myo-inositol 3,4-bisphosphoric acidGenerator
1D-Myo-inositol 3,4-bis(dihydrogen phosphate)HMDB
Inositol 1,2-bisphosphateHMDB
Inositol 3,4-diphosphateHMDB
Myo-inositol 1,2-bisphosphateHMDB
17-b-Estradiol-3-glucuronideHMDB, Generator
17beta-Estradiol 3-(beta-D-glucuronide)HMDB
17beta-Estradiol 3-(beta-delta-glucuronide)HMDB
17beta-Estradiol 3-glucosiduronic acidHMDB
17beta-Estradiol 3-glucuronideHMDB
17beta-Estradiol-3-glucuronideHMDB
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acidHMDB
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acidHMDB
beta-Estradiol 3-β-D-glucuronideHMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronideHMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-delta-glucuronideHMDB
Estradiol glucuronideHMDB
Estradiol-17-beta-3-glucuronideHMDB
Estradiol-17beta 3-glucuronideHMDB
17-Β-estradiol-3-glucuronideGenerator
Chemical FormulaC24H32O8
Average Molecular Mass448.506 g/mol
Monoisotopic Mass448.210 g/mol
CAS Registry Number15270-30-1
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid
SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H]
InChI IdentifierInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChI KeyMUOHJTRCBBDUOW-QXYWQCSFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.35 g/LALOGPS
logP1.46ALOGPS
logP1.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity111.92 m³·mol⁻¹ChemAxon
Polarizability47.13 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, Positivesplash10-05o0-8117900000-bdd0040c22f30cb98ca6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0f6t-5301149000-d050a38838d064fd4fc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05aj-0190800000-0169a74c505ba35b8d52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0190100000-ee17d0e62db863115f15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-1790000000-cfbd3a992d3d5f84b746Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fdk-1251900000-1ec925ccac5515788fc2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1291200000-d4d7a6e72daa5a090ad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3190000000-957b40de6016e046a6e9Spectrum
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 IDHMDB0006235
FooDB IDFDB023852
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID43066
BioCyc IDD-MYO-INOSITOL-34-BISPHOSPHATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID389196
ChEBI ID28858
PubChem Compound ID440211
Kegg Compound IDC04063
YMDB IDYMDB16183
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available