ContaminantDB: 17-Beta-Estradiol-3,17-beta-sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:39:36 UTC

Update Date

2026-04-03 00:45:15 UTC

Accession Number

CHEM022562

Identification

Common Name

17-Beta-Estradiol-3,17-beta-sulfate

Class

Small Molecule

Description

17-Beta-Estradiol-3,17-beta-sulfate is found in milk.

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
17-b-Estradiol-3,17-b-sulfate	Generator
17-b-Estradiol-3,17-b-sulfuric acid	Generator
17-b-Estradiol-3,17-b-sulphate	Generator
17-b-Estradiol-3,17-b-sulphuric acid	Generator
17-beta-Estradiol-3,17-beta-sulfuric acid	Generator
17-beta-Estradiol-3,17-beta-sulphate	Generator
17-beta-Estradiol-3,17-beta-sulphuric acid	Generator
17-Β-estradiol-3,17-β-sulfate	Generator
17-Β-estradiol-3,17-β-sulfuric acid	Generator
17-Β-estradiol-3,17-β-sulphate	Generator
17-Β-estradiol-3,17-β-sulphuric acid	Generator
17beta-Estradiol-3,17-disulfate	MeSH
Estradiol 3,17-disulfate, (17alpha)-isomer	MeSH
Estradiol 3,17-disulfate, dipotassium salt, (17beta)-isomer	MeSH
Estradiol 3,17-disulfate	MeSH
Estradiol 3,17-disulfate, disodium salt, (17beta)-isomer	MeSH
e2-3S-17S	HMDB

Chemical Formula

C₁₈H₂₄O₈S₂

Average Molecular Mass

432.508 g/mol

Monoisotopic Mass

432.091 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

Traditional Name

[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

InChI Key

VPLAJGAMHNQZIY-ZBRFXRBCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Estrane-skeleton
Phenanthrene
Arylsulfate
Tetralin
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	0.017 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	3.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.89 m³·mol⁻¹	ChemAxon
Polarizability	43.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-0269500000-a8c5e19efae87fb2fe48	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0014900000-357e612f1689d2b396d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0059100000-6b369627988102df57bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frf-4494000000-d5aba17e7de348ed43e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0003900000-f84d83854199732e9a4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0049100000-2c07b8a03f2efc81907a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9085000000-98190f7e28dbf88bb8d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-ffa94c2d2acb7dac6575	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9000800000-2c8ad595d57d84cb2ce7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000100000-35b3234390721fcdfbca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0001900000-1c63cba88d39fd2a2894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0095000000-ecdef5e9594f00d313b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-1984000000-d240525d4e07ec914486	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum