ChemFOnt: Showing chemical card for 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene (CFc000040798)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:28 UTC

Chemfont ID

CFc000040798

Molecule Identification

Common Name

2,3-Dihydro-2-S-glutathionyl-3-hydroxy 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-[(2-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(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

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

InChI Key

BYHFLDCNLZPMDY-PXAOEZFJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Menaquinones

Alternative Parents

Substituents

Menaquinone
Naphthoquinone
Aromatic monoterpenoid
Monoterpenoid
Naphthalene
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
Benzenoid
Ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060358)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism (PathBank: SMP0121300)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.85	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	106.88 m³·mol⁻¹	ChemAxon
Polarizability	42.66 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

HMDB0060358

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128362

KEGG Compound ID

C14848

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954067

PDB ID

Not Available

ChEBI ID

34228

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene (CFc000040798)

MOL for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

3D MOL for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

3D SDF for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

3D-SDF for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

PDB for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

3D PDB for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

SMILES for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

INCHI for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

Structure for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)

3D Structure for CFc000040798 (2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene)