ChemFOnt: Showing chemical card for Glutathione episulfonium ion (CFc000040919)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:39 UTC

Chemfont ID

CFc000040919

Molecule Identification

Common Name

Glutathione episulfonium ion

Definition

This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glutathione episulphonium ion	Generator

Chemical Formula

C₁₂H₂₀N₃O₆S

Average Molecular Weight

334.369

Monoisotopic Molecular Weight

334.107281077

IUPAC Name

1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium

Traditional Name

glutathione episulfonium ion

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1

InChI Key

PWVNIRRYQGQWMG-YUMQZZPRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Heterocyclic fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Thiirane
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

peptide (CHEBI:34777 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060479)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	76.76 m³·mol⁻¹	ChemAxon
Polarizability	32.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

139917

KEGG Compound ID

C14874

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159079

PDB ID

Not Available

ChEBI ID

34777

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Glutathione episulfonium ion (CFc000040919)

MOL for CFc000040919 (Glutathione episulfonium ion)

3D MOL for CFc000040919 (Glutathione episulfonium ion)

3D SDF for CFc000040919 (Glutathione episulfonium ion)

3D-SDF for CFc000040919 (Glutathione episulfonium ion)

PDB for CFc000040919 (Glutathione episulfonium ion)

3D PDB for CFc000040919 (Glutathione episulfonium ion)

SMILES for CFc000040919 (Glutathione episulfonium ion)

INCHI for CFc000040919 (Glutathione episulfonium ion)

Structure for CFc000040919 (Glutathione episulfonium ion)

3D Structure for CFc000040919 (Glutathione episulfonium ion)