Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-16 08:28:35 UTC
Update Date2021-09-14 15:39:03 UTC
HMDB IDHMDB0010356
Secondary Accession Numbers
  • HMDB10356
Metabolite Identification
Common NameEstriol 3-sulfate 16-glucuronide
DescriptionEstriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 3-sulfate 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?1582752818
Synonyms
ValueSource
Estriol 3-sulfuric acid 16-glucuronideGenerator
Estriol 3-sulphate 16-glucuronideGenerator
Estriol 3-sulphuric acid 16-glucuronideGenerator
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-glucopyranosiduronic acidHMDB
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-glucopyranosiduronic acidHMDB
Estriol 3-sulfate 16-glucuronosideHMDB
Estriol 3-sulfate 16alpha-glucuronideHMDB
Estriol 3-sulfate 16alpha-glucuronosideHMDB
Estriol 3-sulphate 16-glucuronosideHMDB
Estriol 3-sulphate 16alpha-glucuronideHMDB
Estriol 3-sulphate 16alpha-glucuronosideHMDB
Estriol 3-sulfate 16-glucuronide, (16beta,17beta)-isomerHMDB
Estriol-3-sulfate 16-glucosiduronate, (16alpha)-isomerHMDB
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylic acidGenerator
Estriol 3-sulfate 16-glucuronideMeSH
Chemical FormulaC24H32O12S
Average Molecular Weight544.569
Monoisotopic Molecular Weight544.161447178
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number4661-65-8
SMILES
[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3
InChI Identifier
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
InChI KeyATNWFRGUDKUYOG-SUPAOECSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Steroidal glycoside
  • Sulfated steroid skeleton
  • Estrane-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • 1-o-glucuronide
  • O-glucuronide
  • Phenanthrene
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Arylsulfate
  • Tetralin
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Oxane
  • Sulfuric acid monoester
  • Pyran
  • Cyclic alcohol
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.83 g/LALOGPS
logP0.01ALOGPS
logP-0.92ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area200.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity123.54 m³·mol⁻¹ChemAxon
Polarizability54.16 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-253.27830932474
DeepCCS[M+Na]+227.35430932474
AllCCS[M+H]+219.332859911
AllCCS[M+H-H2O]+218.032859911
AllCCS[M+NH4]+220.432859911
AllCCS[M+Na]+220.732859911
AllCCS[M-H]-210.732859911
AllCCS[M+Na-2H]-212.232859911
AllCCS[M+HCOO]-214.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C35608.9Standard polar33892256
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C34135.1Standard non polar33892256
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C34535.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4434.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4429.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4431.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4393.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4461.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4455.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4345.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4343.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4387.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4395.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4334.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4340.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4398.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4352.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4370.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4373.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4379.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4325.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4360.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4377.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4376.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[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]1O)[C@@H]2O4296.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4321.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4288.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4294.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4278.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4307.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4303.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #16C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4329.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #17C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4305.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #18C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4300.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #19C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4335.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4324.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #20C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4293.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4310.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4300.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4303.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4310.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4298.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4318.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4311.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[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]1O[Si](C)(C)C)[C@@H]2O4282.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4268.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4271.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4261.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4251.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4267.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4277.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[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]1O)[C@@H]2O[Si](C)(C)C4272.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[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]1O)[C@@H]2O4262.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4298.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4286.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4271.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4280.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4257.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4275.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O4677.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4683.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4677.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O4676.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@@]21C4695.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4687.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4844.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4849.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4843.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4829.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4849.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O4809.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@@]21C4850.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4847.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4822.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4819.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O4818.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4818.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4852.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4827.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4829.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C5027.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4937.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O5007.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4973.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4946.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O5007.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4987.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4957.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O5034.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4996.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4973.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C5002.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4983.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4968.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4960.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O5015.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C5004.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4981.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4956.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4954.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-6249350000-317fea4e7b62a27fcd792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3339016000-1e8cf725fc89c11b2b942017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS ("Estriol 3-sulfate 16-glucuronide,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOFsplash10-0gdj-0009070000-daa124cbb6b8e2e3b51f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOFsplash10-0uy0-0159010000-937b11197960c05e44322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOFsplash10-0uxr-0394000000-3dec314342d2e27ab5312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOFsplash10-00kg-3306490000-5cba7d5ffaec99310c8f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOFsplash10-014j-2239510000-640e9973f8698cd53bd52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOFsplash10-015i-9258000000-7173317347e8b38f90ca2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOFsplash10-004j-0004290000-7f3c2c1fe22da320763b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOFsplash10-0faj-0249440000-79fdd3e3df637d7b9f042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOFsplash10-1010-1449000000-608a5a907f7c557f14382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOFsplash10-0006-0000090000-94647094a081d0834b7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOFsplash10-054n-6809470000-f3ab21d831082994a5422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOFsplash10-014j-4109000000-6220626ca9f4cbb35b0f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Amniotic Fluid
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified0.046 +/- 0.036 uMAdult (>18 years old)Both
Ambulant pregnancy
details
BloodDetected and Quantified0.11 +/- 0.08 uMAdult (>18 years old)Female
Ambulant pregnancy
details
UrineDetected and Quantified0.49 +/- 0.25 umol/mmol creatinineAdult (>18 years old)Both
Ambulant pregnancy
details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. 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 IDFDB027508
KNApSAcK IDNot Available
Chemspider ID133283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEstriol sulfate glucuronide
METLIN IDNot Available
PubChem Compound151223
PDB IDNot Available
ChEBI ID88727
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.