ContaminantDB: phenylacetohydroximoyl-cysteinylglycine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:59:53 UTC

Update Date

2016-11-09 01:22:39 UTC

Accession Number

CHEM042362

Identification

Common Name

phenylacetohydroximoyl-cysteinylglycine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{1-[(carboxylatomethyl)-C-hydroxycarbonimidoyl]-2-({2-[cyclohexa-1,5-diene-3,4-bis(ylium)-1-yl]-1-(hydroxyimino)ethyl}sulphanyl)ethyl}azanidyl	Generator

Chemical Formula

C₁₃H₁₄N₃O₄S

Average Molecular Mass

308.330 g/mol

Monoisotopic Mass

308.071 g/mol

CAS Registry Number

Not Available

IUPAC Name

{1-[(carboxylatomethyl)carbamoyl]-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl}azaniumyl

Traditional Name

[1-(carboxylatomethylcarbamoyl)-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl]ammonio

SMILES

[N+]C(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O

InChI Identifier

InChI=1S/C13H15N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,15,19)(H,17,18)/q+1/p-1

InChI Key

XZOQEFBWNXWKAU-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic zwitterion
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-0.84	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.35 m³·mol⁻¹	ChemAxon
Polarizability	29.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9351000000-6d371abdb9b480a6344b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9410000000-354adca8dab23571bef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-9673748acab0bf0de767	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05r0-0984000000-52ee158359b68117933e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lu-3920000000-a89fd6fff9cb944a0a84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-6900000000-1a5dc859abc37d5b638f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304459

FooDB ID

FDB031101

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

phenylacetohydroximoyl-cysteinylglycine (CHEM042362)

Structure for CHEM042362: phenylacetohydroximoyl-cysteinylglycine