ContaminantDB: 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:39:15 UTC

Update Date

2016-11-09 01:17:32 UTC

Accession Number

CHEM022550

Identification

Common Name

17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Estradiol 17beta-glucuronide 3-sulfate	Kegg
Estradiol 17b-glucuronide 3-sulfate	Generator
Estradiol 17b-glucuronide 3-sulfuric acid	Generator
Estradiol 17b-glucuronide 3-sulphate	Generator
Estradiol 17b-glucuronide 3-sulphuric acid	Generator
Estradiol 17beta-glucuronide 3-sulfuric acid	Generator
Estradiol 17beta-glucuronide 3-sulphate	Generator
Estradiol 17beta-glucuronide 3-sulphuric acid	Generator
Estradiol 17β-glucuronide 3-sulfate	Generator
Estradiol 17β-glucuronide 3-sulfuric acid	Generator
Estradiol 17β-glucuronide 3-sulphate	Generator
Estradiol 17β-glucuronide 3-sulphuric acid	Generator
17-b-Estradiol 3-sulfate-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulfuric acid-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulphate-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulphuric acid-17-(b-D-glucuronide)	Generator
17-beta-Estradiol 3-sulfuric acid-17-(beta-D-glucuronide)	Generator
17-beta-Estradiol 3-sulphate-17-(beta-D-glucuronide)	Generator
17-beta-Estradiol 3-sulphuric acid-17-(beta-D-glucuronide)	Generator
17-Β-estradiol 3-sulfate-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulfuric acid-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulphate-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulphuric acid-17-(β-D-glucuronide)	Generator
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronoside)	HMDB
17beta-Estradiol 3-sulfate-17-(beta-delta-glucuronoside)	HMDB
17beta-Estradiol 3-sulphate-17-(beta-D-glucuronoside)	HMDB
17beta-Estradiol 3-sulphate-17-(beta-delta-glucuronoside)	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronoside	HMDB

Chemical Formula

C₂₄H₃₂O₁₁S

Average Molecular Mass

528.569 g/mol

Monoisotopic Mass

528.167 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

SMILES

[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=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/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

InChI Key

VRMSCBRLZUCJBX-QXYWQCSFSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Sulfated steroid skeleton
Estrane-skeleton
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Arylsulfate
Tetralin
Beta-hydroxy acid
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Monosaccharide
Oxane
Benzenoid
Pyran
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Carboxylic acid
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:792 )
steroid glucosiduronic acid (CHEBI:792 )
sulfates (C11289 )
C18 steroids (estrogens) and derivatives (C11289 )
Glucuronides (C11289 )
Glucuronides (LMST05010035 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.25 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.18 m³·mol⁻¹	ChemAxon
Polarizability	53.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08g0-9234530000-794a38cf6deeb6afbd52	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-8412309000-c5ab003947f67cb97330	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w4r-0009050000-5601df8bc7f07ad14fd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-0169100000-09722aedf482d927b541	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0294000000-b88534d43f6874ba0c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fc0-2209480000-eaa3f47f2352e9eec58a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2349410000-281bd31fd6daa5410d9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uyi-9158000000-ccf753ef8ba87f33c572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-89ae18b1c96c30af8689	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-9707450000-80b12d813f5d355f02a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-11bi-9008000000-adcbd77a2a425b3f13ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0m0i-0339270000-99b84165a512e8c28fe8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0296120000-90210b8933e57b0996fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0796000000-f0ba8e6b0750ab5bc45d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0010358

FooDB ID

FDB027510

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) (CHEM022550)

Structure for CHEM022550: 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)