Showing Compound Estrone sulfate (FDB021804)

Record Information

Version

1.0

Creation date

2011-04-11 15:43:46 UTC

Update date

2019-11-26 03:20:53 UTC

Primary ID

FDB021804

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Estrone sulfate

Description

Estrone sulfate is a sulfated estrone derivative. Estrone sulfate acts as a long-lived reservoir that can be converted as needed to the more active estradiol (from estrone via 17 beta-hydroxysteroid dehydrogenase). Estrone Sulfate (E1S) is the most abundant circulating estrogen in non-pregnant women as well as normal men. Estrone is primarily synthesized from estrone sulfate. Estrone is an estrogenic hormone secreted by the ovaries and adipose tissues. Estrone is one of the three estrogens found in humans. The other two are estriol and estradiol. Estrone is the least prevalent of the three. Estradiol plays a critical role on reproductive and sexual functioning in women and it also affects other organs including the bones. Estriol is an estrogen that is prevalent primarily during pregnancy. [HMDB]

CAS Number

481-97-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Estrone sulfuric acid	Generator
Estrone sulphate	Generator
Estrone sulphuric acid	Generator
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfate	Generator
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfuric acid	Generator
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate	ChEBI
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphuric acid	Generator
Conestoral	HMDB
Estrogenic substances	HMDB
Estrone	HMDB
Estrone hydrogen sulfate	HMDB
Estrone hydrogen sulphate	HMDB
Estrone 3-sulfate	ChEBI
Estrone 3-sulfuric acid	Generator
Estrone 3-sulphate	Generator
Estrone 3-sulphuric acid	Generator
Estrone hydrogen sulfate	ChEBI
Estrone hydrogen sulfuric acid	Generator
Estrone hydrogen sulphate	Generator
Estrone hydrogen sulphuric acid	Generator
Estrone O-sulfate	manual
Estrone sulfate	manual
Estrone sulfate sodium	HMDB
Estrone sulphate sodium	HMDB
Estrone-3-sulfate	HMDB
Estrone-3-sulphate	HMDB
Premarin	HMDB
Sodium estrone 3-monosulfate	HMDB
Sodium estrone 3-monosulphate	HMDB
Sodium estrone 3-sulfate	HMDB
Sodium estrone 3-sulphate	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 g/L	ALOGPS
logP	0.29	ALOGPS
logP	3.83	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.07 m³·mol⁻¹	ChemAxon
Polarizability	36.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H22O5S

IUPAC name

{15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl}oxidanesulfonic acid

InChI Identifier

InChI=1S/C18H22O5S/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/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)

InChI Key

JKKFKPJIXZFSSB-UHFFFAOYSA-N

Isomeric SMILES

CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CCC2=O

Average Molecular Weight

350.429

Monoisotopic Molecular Weight

350.118794504

Classification

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
17-oxosteroid
Oxosteroid
Phenanthrene
Arylsulfate
Tetralin
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Estrone sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-1195000000-ad3e1a13175214cc10b8	Spectrum
Predicted GC-MS	Estrone sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00kb-0059000000-a721410832b60782251c	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-3d232454877c70e64fd1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-3269000000-61e3ad3d8956704928a8	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-4921000000-2e9cf6164bcb72d77fcc	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-e8b485c62cd4477fbfc9	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-8c2e066125369f100f60	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9343000000-4e78f234aeb1a68d17ee	2021-10-12	View Spectrum