ChemFOnt: Showing chemical card for 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene (CFc000040770)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:25 UTC

Chemfont ID

CFc000040770

Molecule Identification

Common Name

1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

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

C₂₀H₂₄N₄O₉S

Average Molecular Weight

496.491

Monoisotopic Molecular Weight

496.126399076

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=C(C=CC=C2N(=O)=O)C=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,12-,14?,18?/m0/s1

InChI Key

RQCSOWVLCHNLLC-WXFCVCCESA-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
1-nitronaphthalene
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Naphthalene
Nitroaromatic compound
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
C-nitro compound
Carboxamide group
Organic nitro compound
Amino acid
Sulfenyl compound
Thioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Dialkylthioether
Carboxylic acid
Primary amine
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Amine
Organic zwitterion
Organic oxide
Organooxygen compound
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

peptide (CHEBI:34103 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060330)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism II (PathBank: SMP0122133)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	231.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	47.26 Å³	ChemAxon
Number of Rings	2	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

HMDB0060330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128349

KEGG Compound ID

C14803

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954054

PDB ID

Not Available

ChEBI ID

34103

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene (CFc000040770)

MOL for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

3D MOL for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

3D SDF for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

3D-SDF for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

PDB for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

3D PDB for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

SMILES for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

INCHI for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

Structure for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)

3D Structure for CFc000040770 (1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene)