P. aeruginosa Metabolome Database: Thioredoxin (PAMDB004174)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB004174

Identification

Name:

Thioredoxin

Description:

Proteins that act as antioxidants by facilitating the reduction of other proteins by cysteine thiol-disulfide exchange

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

2 Thiol L histidine betaine
2-Thiol-L-histidine-betaine
Thioneine

Chemical Formula:

C₉H₁₆N₃O₂S

Average Molecular Weight:

230.31

Monoisotopic Molecular Weight:

230.095774361

InChI Key:

SSISHJJTAXXQAX-ZETCQYMHSA-O

InChI:

InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

CAS number:

52500-60-4

IUPAC Name:

[(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium

Traditional IUPAC Name:

[(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium

SMILES:

C[N+](C)(C)[C@@H](CC1=CNC(S)=N1)C(O)=O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
L-alpha-amino acid
Alpha-amino acid
Aralkylamine
Imidazole-2-thione
Tetraalkylammonium salt
Heteroaromatic compound
Quaternary ammonium salt
Imidazole
Azole
Thiourea
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organic cation
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.0392 mg/mL	ALOGPS
logP	-0.09	ALOGPS
logP	-4.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.96 m³·mol^-1	ChemAxon
Polarizability	23.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Pathways:

Glutathione metabolism pae00480
Metabolic pathways pae01100
Microbial metabolism in diverse environments pae01120
Purine metabolism pae00230
Pyrimidine metabolism pae00240
Selenoamino acid metabolism pae00450
Sulfur metabolism pae00920

Spectra

Spectra:

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	Not Available
Pubchem Compound ID	3037043
Kegg ID	C00342
ChemSpider ID	2300896
Wikipedia ID	Ergothioneine
BioCyc ID	Not Available

Thioredoxin (PAMDB004174)

Structure for Thioredoxin (PAMDB004174)