ChemFOnt: Showing chemical card for S-(1,2-Dichlorovinyl)glutathione (CFc000040944)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:41 UTC

Chemfont ID

CFc000040944

Molecule Identification

Common Name

S-(1,2-Dichlorovinyl)glutathione

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
DCVG	Kegg
DCVG CPD	HMDB
S-(1,2-Dichlorovinyl)-glutathione	HMDB

Chemical Formula

C₁₂H₁₇Cl₂N₃O₆S

Average Molecular Weight

402.251

Monoisotopic Molecular Weight

401.021511395

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

DCVG

CAS Registry Number

Not Available

SMILES

[H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1

InChI Key

IXARYIJEQUJTIZ-KWRIXSAHSA-N

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Halogenated fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Vinyl chloride
Haloalkene
Sulfenyl compound
Chloroalkene
Carboxylic acid
Vinyl halide
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Carbonyl group
Organochloride
Amine
Organic oxide
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34957 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060504)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	97.55 m³·mol⁻¹	ChemAxon
Polarizability	36.86 Å³	ChemAxon
Number of Rings	0	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

HMDB0060504

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4941923

KEGG Compound ID

C14868

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6437359

PDB ID

Not Available

ChEBI ID

34957

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-(1,2-Dichlorovinyl)glutathione (CFc000040944)

MOL for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

3D MOL for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

3D SDF for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

3D-SDF for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

PDB for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

3D PDB for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

SMILES for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

INCHI for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

Structure for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)

3D Structure for CFc000040944 (S-(1,2-Dichlorovinyl)glutathione)