Showing Compound 2,4-dinitrophenyl-S-glutathione (FDB030300)

Record Information

Version

1.0

Creation date

2015-05-07 18:59:40 UTC

Update date

2019-11-26 03:21:41 UTC

Primary ID

FDB030300

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,4-dinitrophenyl-S-glutathione

Description

2,4-dinitrophenyl-s-glutathione is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2,4-dinitrophenyl-s-glutathione is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 2,4-dinitrophenyl-s-glutathione can be found in a number of food items such as pineapple, tea, quince, and cabbage, which makes 2,4-dinitrophenyl-s-glutathione a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 1 of 1 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.42	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	247.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	126.48 m³·mol⁻¹	ChemAxon
Polarizability	41.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H15N5O10S

IUPAC name

[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl

InChI Identifier

InChI=1S/C16H17N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/q+1/p-2

InChI Key

LQUNHXCQYCVLGL-UHFFFAOYSA-L

Isomeric SMILES

[N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O

Average Molecular Weight

469.38

Monoisotopic Molecular Weight

469.054511457

Classification

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
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Nitrobenzene
Aryl thioether
Nitroaromatic compound
Thiophenol ether
Alkylarylthioether
Benzenoid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxamide group
Carboxylic acid salt
Organic nitro compound
C-nitro compound
Secondary carboxylic acid amide
Thioether
Sulfenyl compound
Carboxylic acid
Organic oxoazanium
Organic salt
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-1000900000-8a441c80d6beaa52d8ca	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n0-2103900000-9ed7bc78adf044811b27	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3900000000-37013bfcb32847a6189e	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,4-dinitrophenyl-S-glutathione (FDB030300)

Structure for FDB030300 (2,4-dinitrophenyl-S-glutathione)