Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-15 17:21:05 UTC
Update Date2021-09-14 15:18:56 UTC
HMDB IDHMDB0010335
Secondary Accession Numbers
  • HMDB10335
Metabolite Identification
Common NameEstriol-3-glucuronide
DescriptionEstriol-3-glucuronide is a natural human metabolite of estriol 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?1582752815
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidHMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acidHMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acidHMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acidHMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acidHMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acidHMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acidHMDB
Estriol 3-(beta-D-glucuronide)HMDB
Estriol 3-(beta-delta-glucuronide)HMDB
Estriol 3-beta-glucuronideHMDB
Estriol 3-glucopyranuronosideHMDB
Estriol 3-glucosiduronateHMDB
Estriol 3-glucuronosideHMDB
Estriol 3-monoglucuronideHMDB
Estriol 3-glucuronideHMDB
Estriol 3-glucuronide, (16beta,17beta)-isomerHMDB
Estriol 3-glucuronide, monosodium saltHMDB
Estriol 3-glucuronide, monosodium salt, 2,4,17-(2)H-labeledHMDB
Estriol 3-glucuronide, (16alpha,17alpha)-isomerHMDB
Chemical FormulaC24H32O9
Average Molecular Weight464.5055
Monoisotopic Molecular Weight464.204632622
IUPAC Name(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number2479-91-6
SMILES
C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O
InChI Identifier
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChI KeyUZKIAJMSMKLBQE-WTSDUJKYSA-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
  • 16-alpha-hydroxysteroid
  • 16-hydroxysteroid
  • 17-hydroxysteroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenolic glycoside
  • Phenanthrene
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Beta-hydroxy acid
  • Benzenoid
  • Fatty acyl
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Role
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 Solubility0.81 g/LALOGPS
logP0.51ALOGPS
logP0.72ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity113.28 m³·mol⁻¹ChemAxon
Polarizability48.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+203.90831661259
DarkChem[M-H]-205.64131661259
DeepCCS[M-2H]-246.64430932474
DeepCCS[M+Na]+220.83230932474
AllCCS[M+H]+210.032859911
AllCCS[M+H-H2O]+208.232859911
AllCCS[M+NH4]+211.732859911
AllCCS[M+Na]+212.132859911
AllCCS[M-H]-201.932859911
AllCCS[M+Na-2H]-202.932859911
AllCCS[M+HCOO]-204.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Estriol-3-glucuronideC[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O4075.3Standard polar33892256
Estriol-3-glucuronideC[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O3997.5Standard non polar33892256
Estriol-3-glucuronideC[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O4226.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Estriol-3-glucuronide,1TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4036.1Semi standard non polar33892256
Estriol-3-glucuronide,1TMS,isomer #2C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4040.2Semi standard non polar33892256
Estriol-3-glucuronide,1TMS,isomer #3C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4036.4Semi standard non polar33892256
Estriol-3-glucuronide,1TMS,isomer #4C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3988.3Semi standard non polar33892256
Estriol-3-glucuronide,1TMS,isomer #5C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4039.2Semi standard non polar33892256
Estriol-3-glucuronide,1TMS,isomer #6C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4050.8Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3996.0Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #10C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3987.3Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #11C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4015.7Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #12C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4028.6Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #13C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3963.0Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #14C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3976.2Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #15C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4040.2Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #2C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4026.8Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #3C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4021.6Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #4C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4008.1Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #5C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4025.0Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #6C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3974.4Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #7C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4024.8Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #8C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4016.1Semi standard non polar33892256
Estriol-3-glucuronide,2TMS,isomer #9C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4029.9Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3990.3Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #10C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4045.0Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #11C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3994.8Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #12C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3968.5Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #13C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3981.6Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #14C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4031.0Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #15C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4041.0Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #16C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4047.5Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #17C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3986.5Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #18C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3993.7Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #19C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4044.6Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #2C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O3989.6Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #20C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C3994.9Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #3C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3982.5Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #4C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3993.1Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #5C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4053.7Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #6C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4028.0Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #7C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4039.9Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #8C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4024.0Semi standard non polar33892256
Estriol-3-glucuronide,3TMS,isomer #9C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4036.3Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O4013.5Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #10C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4050.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #11C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3997.9Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #12C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4006.6Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #13C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C3994.6Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #14C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4052.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #15C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4020.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #2C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3984.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #3C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3995.7Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #4C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3989.1Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #5C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C3999.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #6C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4017.5Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #7C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O4041.4Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #8C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4049.6Semi standard non polar33892256
Estriol-3-glucuronide,4TMS,isomer #9C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4059.8Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O3997.4Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #2C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C4013.1Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #3C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4007.9Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #4C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4015.6Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #5C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4070.3Semi standard non polar33892256
Estriol-3-glucuronide,5TMS,isomer #6C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4030.9Semi standard non polar33892256
Estriol-3-glucuronide,6TMS,isomer #1C[C@]12CCC3C4=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=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4024.6Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@H]1O4269.8Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O4283.3Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4277.7Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O4261.2Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@]2(C)[C@H]1O4271.8Semi standard non polar33892256
Estriol-3-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@@]21C4286.3Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4469.5Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4469.2Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4476.6Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4469.0Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O4429.1Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4442.5Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C4485.8Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@H]1O4457.6Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4468.2Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4472.8Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4475.7Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,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)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C4480.7Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O4471.8Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4481.7Semi standard non polar33892256
Estriol-3-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4458.2Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4641.6Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #10CC(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)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4661.9Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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]1O4649.5Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C4649.9Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4657.6Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4676.5Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4638.8Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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]1O4645.3Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4676.0Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4642.2Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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]1O4647.9Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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)C4650.0Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4652.7Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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)C4663.1Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[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)C4648.4Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4670.9Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4646.6Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[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]5O)=CC=C4C3CC[C@]2(C)[C@H]1O4651.3Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4651.6Semi standard non polar33892256
Estriol-3-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4654.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Estriol-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0012-3003900000-3a759fac05f0b13014fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol-3-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-014i-2111069000-aa834adc6c9496013e472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol-3-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol-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 - Estriol-3-glucuronide 10V, Positive-QTOFsplash10-00rj-0190800000-d1c6fc118050f296177e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Positive-QTOFsplash10-00dr-0290100000-f9cd4d37e0002e8d2d7d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Positive-QTOFsplash10-00dr-0690000000-fe172a1edd7eabc9e7952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Negative-QTOFsplash10-03y0-1240900000-541a32d4a20df007f92e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Negative-QTOFsplash10-00kr-1290300000-42261425fa6d650929822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Negative-QTOFsplash10-000i-3190000000-8366728f76e8fb4799012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Positive-QTOFsplash10-014i-0063900000-72267838e3bc10796ac62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Positive-QTOFsplash10-0670-0225900000-c023ca158db64dbf7a172021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Positive-QTOFsplash10-05tf-0953300000-6284210872a751951cf02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Negative-QTOFsplash10-03di-0100900000-58bd2cdf71264bfe1c812021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Negative-QTOFsplash10-00kr-1090200000-46db53c3915f95a654c22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Negative-QTOFsplash10-052r-5091200000-163c1340ff01e125474d2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Amniotic Fluid
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified0.017 +/- 0.004 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.014 +/- 0.003 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified0.00441 +/- 0.00247 uMAdult (>18 years old)Female
Ambulant pregnancy
details
BloodDetected and Quantified0.0858 +/- 0.0462 uMAdult (>18 years old)Female
Ambulant pregnancy
details
UrineDetected and Quantified0.0013 +/- 0.00051 umol/mmol creatinineAdult (>18 years old)MaleSevere coronary artery disease details
UrineDetected and Quantified0.0013 +/- 0.00046 umol/mmol creatinineAdult (>18 years old)MaleMinor electrocardiongraphic abnormalities and/or arrhythmia with negative coronary arteriograms details
UrineDetected and Quantified0.43 +/- 0.86 umol/mmol creatinineAdult (>18 years old)FemalePregnancy details
UrineDetected and Quantified0.95 +/- 0.45 umol/mmol creatinineAdult (>18 years old)Both
Ambulant pregnancy
details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Yang YJ, Lee J, Choi MH, Chung BC: Direct determination of estriol 3- and 16-glucuronides in pregnancy urine by column-switching liquid chromatography with electrospray tandem mass spectrometry. Biomed Chromatogr. 2003 Jun;17(4):219-25. [PubMed:12833386 ]
  2. Andreolini F, Borra C, Caccamo F, Di Corcia A, Nicoletti I, Samperi R, Improta F: Estriol and its conjugates in late pregnancy determined by extraction with Carbopack B and liquid chromatography with fluorometric detection. Clin Chem. 1985 Oct;31(10):1698-702. [PubMed:2994907 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027487
KNApSAcK IDNot Available
Chemspider ID141153
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160638
PDB IDNot Available
ChEBI IDNot Available
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 21 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. 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:
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
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.
Gene Name:
UGT1A8
Uniprot ID:
Q9HAW9
Molecular weight:
59741.035
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.
Gene Name:
UGT1A3
Uniprot ID:
P35503
Molecular weight:
60337.835

Only showing the first 10 proteins. There are 21 proteins in total.