ChemFOnt: Showing chemical card for 5alpha-Pregnan-3beta,20alpha-diol disulfate (CFc000075061)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:17 UTC

Chemfont ID

CFc000075061

Molecule Identification

Common Name

5alpha-Pregnan-3beta,20alpha-diol disulfate

Definition

5alpha-Pregnan-3beta,20alpha-diol disulfate, also known as 5α-pregnan-3β,20α-ylene 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. 5alpha-Pregnan-3beta,20alpha-diol disulfate is an extremely strong acidic compound (based on its pKa). 5alpha-Pregnan-3beta,20alpha-diol disulfate can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5a-Pregnan-3b,20a-diol disulfate	Generator
5a-Pregnan-3b,20a-diol disulfuric acid	Generator
5a-Pregnan-3b,20a-diol disulphate	Generator
5a-Pregnan-3b,20a-diol disulphuric acid	Generator
5alpha-Pregnan-3beta,20alpha-diol disulfuric acid	Generator
5alpha-Pregnan-3beta,20alpha-diol disulphate	Generator
5alpha-Pregnan-3beta,20alpha-diol disulphuric acid	Generator
5Α-pregnan-3β,20α-diol disulfate	Generator
5Α-pregnan-3β,20α-diol disulfuric acid	Generator
5Α-pregnan-3β,20α-diol disulphate	Generator
5Α-pregnan-3β,20α-diol disulphuric acid	Generator

Chemical Formula

C₁₀H₁₁N₃O₂S

Average Molecular Weight

237.28

Monoisotopic Molecular Weight

237.05719778

IUPAC Name

4-(2-hydrazinyl-5-methyl-1,3-thiazol-4-yl)benzene-1,2-diol

Traditional Name

4-(2-hydrazinyl-5-methyl-1,3-thiazol-4-yl)benzene-1,2-diol

CAS Registry Number

27935-53-1

SMILES

CC1=C(N=C(NN)S1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H11N3O2S/c1-5-9(12-10(13-11)16-5)6-2-3-7(14)8(15)4-6/h2-4,14-15H,11H2,1H3,(H,12,13)

InChI Key

AVQNPDXTQNUWMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrazine derivative
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Placenta (HMDB: HMDB0094650)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0094650)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.95	ALOGPS
logP	2.78	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.23 m³·mol⁻¹	ChemAxon
Polarizability	24.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066598

KNApSAcK ID

Not Available

Chemspider ID

5510080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7172135

PDB ID

Not Available

ChEBI ID

184977

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5alpha-Pregnan-3beta,20alpha-diol disulfate (CFc000075061)

MOL for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

3D MOL for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

3D SDF for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

3D-SDF for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

PDB for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

3D PDB for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

SMILES for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

INCHI for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

Structure for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)

3D Structure for CFc000075061 (5alpha-Pregnan-3beta,20alpha-diol disulfate)