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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-16 08:17:26 UTC
Update Date2021-09-14 15:18:59 UTC
HMDB IDHMDB0010349
Secondary Accession Numbers
  • HMDB10349
Metabolite Identification
Common NameEstradiol-17alpha 3-D-glucuronoside
DescriptionEstradiol-17alpha 3-D-glucuronoside, also known as 17alpha-estradiol 3-glucuronide, 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, estradiol-17alpha 3-D-glucuronoside is considered to be a steroid conjugate lipid molecule. Estradiol-17alpha 3-D-glucuronoside is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582752817
Synonyms
ValueSource
17alpha-Estradiol 3-glucuronideChEBI
17a-Estradiol 3-glucuronideGenerator
17Α-estradiol 3-glucuronideGenerator
Estradiol-17a 3-D-glucuronosideGenerator
Estradiol-17α 3-D-glucuronosideGenerator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acidHMDB
17a-Estradiol 3-glucosiduronateHMDB
17a-Estradiol 3-glucosiduronic acidHMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronateHMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acidHMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronateHMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronic acidHMDB
17alpha-Estradiol 3-glucosiduronateHMDB
17alpha-Estradiol 3-glucosiduronic acidHMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronateHMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acidHMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronateHMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acidHMDB
Estradiol-17a 3-delta-glucuronosideHMDB
Estradiol-17alpha 3-delta-glucuronosideHMDB
Estradiol-17alpha 3-D-glucuronosideChEBI
17Α-estradiol 3-glucosiduronateGenerator
17Α-estradiol 3-glucosiduronic acidGenerator
Chemical FormulaC24H32O8
Average Molecular Weight448.5061
Monoisotopic Molecular Weight448.209718
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14R,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 Name17α-estradiol 3-glucuronide
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3
InChI Identifier
InChI=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-FNUZHIFDSA-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
  • Estrane-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Fatty acyl glycoside
  • Phenolic glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Phenanthrene
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Tetralin
  • Beta-hydroxy acid
  • Fatty acyl
  • Pyran
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

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 Solubility0.35 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
Polarizability47.43 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
DarkChem[M+H]+202.95731661259
DarkChem[M-H]-199.45431661259
DeepCCS[M-2H]-238.13930932474
DeepCCS[M+Na]+212.05230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Estradiol-17alpha 3-D-glucuronoside[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C34271.1Standard polar33892256
Estradiol-17alpha 3-D-glucuronoside[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C33814.9Standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C34058.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3872.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3866.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3873.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3869.8Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3824.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3813.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3843.1Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3844.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3851.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3851.1Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3841.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3855.0Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3860.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3834.2Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3860.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3836.9Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3860.2Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3826.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3831.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3861.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3855.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3857.8Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[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]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3850.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3856.1Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3869.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[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]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3860.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3866.9Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3875.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3890.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[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]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O3878.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,5TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[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]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C3878.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4[C@H]3CC[C@@]21C4115.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O4118.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O4125.1Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4114.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O4098.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4323.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4341.0Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4329.0Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4342.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4335.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4336.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4332.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4332.2Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C4333.0Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4338.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4542.3Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4533.7Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4535.1Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4535.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4534.5Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4530.9Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4531.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4556.4Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4530.6Semi standard non polar33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4536.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Estradiol-17alpha 3-D-glucuronoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05o0-8117900000-bdd0040c22f30cb98ca62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estradiol-17alpha 3-D-glucuronoside GC-MS (3 TMS) - 70eV, Positivesplash10-0fdt-6512049000-f32ee3781844f9f2a4372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 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 - Estradiol-17alpha 3-D-glucuronoside 10V, Positive-QTOFsplash10-05aj-0190800000-0169a74c505ba35b8d522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Positive-QTOFsplash10-0ab9-0190100000-ee17d0e62db863115f152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Positive-QTOFsplash10-0ab9-1790000000-cfbd3a992d3d5f84b7462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Negative-QTOFsplash10-0fdk-1251900000-1ec925ccac5515788fc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Negative-QTOFsplash10-0fk9-1291200000-d4d7a6e72daa5a090ad52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Negative-QTOFsplash10-00di-3190000000-957b40de6016e046a6e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Negative-QTOFsplash10-0002-0000900000-dbce777edf435a424ee42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Negative-QTOFsplash10-0002-2222900000-cdf3987eca3a9e28d21a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Negative-QTOFsplash10-0kgk-6193300000-8d16b4b751613c15d0cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Positive-QTOFsplash10-0002-0030900000-fe10dd4aa1baa46d3dde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Positive-QTOFsplash10-0a5a-0245900000-bb81ada0e7df1ba06f1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Positive-QTOFsplash10-052b-1961000000-9417e71bf8ebf04449162021-09-22Wishart 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 IDFDB027501
KNApSAcK IDNot Available
Chemspider ID10160731
KEGG Compound IDC04300
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11988264
PDB IDNot Available
ChEBI ID15822
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 12 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
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
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
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
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
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
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
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
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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:
UGT2B17
Uniprot ID:
O75795
Molecular weight:
61094.915
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:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215

Only showing the first 10 proteins. There are 12 proteins in total.