ChemFOnt: Showing chemical card for 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene (CFc000040821)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:30 UTC

Chemfont ID

CFc000040821

Molecule Identification

Common Name

3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

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

Not Available

Chemical Formula

C₁₆H₂₂BrN₃O₇S

Average Molecular Weight

480.331

Monoisotopic Molecular Weight

479.03618341

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

C16H22brN3O7S

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1

InChI Key

WIPMNDWTVDZAHE-JYBOHDQNSA-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 or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Hydroxy fatty acid
Halogenated fatty acid
Fatty amide
Fatty acyl
N-acyl-amine
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Bromoalkene
Carboxylic acid
Haloalkene
Dialkylthioether
Sulfenyl compound
Vinyl halide
Vinyl bromide
Thioether
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

peptide (CHEBI:34324 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060381)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism III (PathBank: SMP0122217)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.82 m³·mol⁻¹	ChemAxon
Polarizability	42.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128361

KEGG Compound ID

C14847

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954066

PDB ID

Not Available

ChEBI ID

34324

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene (CFc000040821)

MOL for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D MOL for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D SDF for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D-SDF for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

PDB for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D PDB for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

SMILES for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

INCHI for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

Structure for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D Structure for CFc000040821 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)