Livestock Metabolome Database: Showing metabocard for 17alpha-Estradiol 3-sulphate (LMDB00826)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:57:22 UTC

Update Date

2016-08-01 19:17:43 UTC

Lmdb

LMDB00826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17alpha-Estradiol 3-sulphate

Description

17beta-Estradiol 3-sulfate, also known as estradiol 3-sulfuric acid or estradiol-17beta 3-sulfate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a significant number of articles have been published on 17beta-Estradiol 3-sulfate.

Structure

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

Synonyms

Value	Source
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	ChEBI
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	ChEBI
Estradiol 3-sulphate	ChEBI
Estradiol-17beta 3-sulfate	ChEBI
Estradiol-3-sulfate	ChEBI
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
Estradiol 3-sulfate	Generator
Estradiol 3-sulfuric acid	Generator
Estradiol 3-sulphuric acid	Generator
Estradiol-17b 3-sulfate	Generator
Estradiol-17b 3-sulfuric acid	Generator
Estradiol-17b 3-sulphate	Generator
Estradiol-17b 3-sulphuric acid	Generator
Estradiol-17beta 3-sulfuric acid	Generator
Estradiol-17beta 3-sulphate	Generator
Estradiol-17beta 3-sulphuric acid	Generator
Estradiol-17β 3-sulfate	Generator
Estradiol-17β 3-sulfuric acid	Generator
Estradiol-17β 3-sulphate	Generator
Estradiol-17β 3-sulphuric acid	Generator
Estradiol-3-sulfuric acid	Generator
Estradiol-3-sulphate	Generator
Estradiol-3-sulphuric acid	Generator
17b-Estradiol 3-sulfate	Generator
17b-Estradiol 3-sulfuric acid	Generator
17b-Estradiol 3-sulphate	Generator
17b-Estradiol 3-sulphuric acid	Generator
17beta-Estradiol 3-sulfuric acid	Generator
17beta-Estradiol 3-sulphate	Generator
17beta-Estradiol 3-sulphuric acid	Generator
17Β-estradiol 3-sulfate	Generator
17Β-estradiol 3-sulfuric acid	Generator
17Β-estradiol 3-sulphate	Generator
17Β-estradiol 3-sulphuric acid	Generator
17beta-Estradiol sulfate	HMDB
17beta-Estradiol sulphate	HMDB
17Β-estradiol sulfate	HMDB
17Β-estradiol sulphate	HMDB
17beta-Estradiol 3-sulfate	HMDB

Chemical Formula

C₁₈H₂₄O₅S

Average Molecular Weight

352.45

Monoisotopic Molecular Weight

352.134445047

IUPAC Name

[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(O)(=O)=O)=CC=C4[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

InChI Key

QZIGLSSUDXBTLJ-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
Hydroxysteroid
17-hydroxysteroid
Phenanthrene
Arylsulfate
Tetralin
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:4866 )
17beta-hydroxy steroid (CHEBI:4866 )
sulfates (C08357 )
C18 steroids (estrogens) and derivatives (C08357 )
Sulfates (LMST05020005 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	1.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	37.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
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	splash10-0f79-0019000000-ca9cb18127c021c08b1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0297000000-01f46b2a5b35f2cc509d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002u-3961000000-490f7ea3a427ec2aeee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-0b04c74e16882ade2cae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0093000000-0df31e427e4f5bdca884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0knc-4090000000-1547f1a5a0346810c829	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-94abf727a93858289286	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1009000000-0d419d0dc3e14754ecc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9015000000-33c33a97f8108eb6169f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-f5481d1faa140b88ef32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-0269000000-d5fe5f3755fc2f0a06a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-1930000000-99a045d39fd4ca0d3b5e	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Urine

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	21742123	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0004448

FooDB ID

FDB112363

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

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 17alpha-Estradiol 3-sulphate (LMDB00826)

Structure for LMDB00826 (17alpha-Estradiol 3-sulphate)