ContaminantDB: gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:05:30 UTC

Update Date

2016-11-09 01:19:23 UTC

Accession Number

CHEM032026

Identification

Common Name

gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine

Class

Small Molecule

Description

gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine is found in pulses. gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine is isolated from the seeds of Phaseolus radiatus var. typicus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g-L-Glutamyl-g-L-glutamyl-L-methionine	Generator
Γ-L-glutamyl-γ-L-glutamyl-L-methionine	Generator
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoate	HMDB
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoate	HMDB
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoic acid	HMDB

Chemical Formula

C₁₅H₂₅N₃O₈S

Average Molecular Mass

407.439 g/mol

Monoisotopic Mass

407.136 g/mol

CAS Registry Number

41515-84-8

IUPAC Name

2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

SMILES

CSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)

InChI Key

OGZNUDJBIAOLAA-UHFFFAOYSA-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-amino acid
Glutamine or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Thia fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Thioether
Dialkylthioether
Sulfenyl compound
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Amine
Organic oxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.45 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	93.76 m³·mol⁻¹	ChemAxon
Polarizability	40.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-3549000000-222f92b4dfa5f21939a9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00fr-8132394000-92aa008a7200a8cf3990	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01r5-0439100000-39cda5e6306769773843	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hi2-1946000000-f91f72b1dd53577f69e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f92-4912000000-a08eac683a4ec1b63c20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-6219400000-d6c645e23d13f52d5a4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9214000000-41223a6f51380dedcd04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9300000000-27bfa0dd949e3bd5a46d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fu-0019400000-3906c29e0bbd5f149223	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-2679100000-58dde09c5d7f9c1bea13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-4900000000-e27a89bb7727c99eca34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0004900000-ac0e3197b711b3a61ada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-6792100000-3f8dd7e8a3d3f5509329	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-7920000000-636cbbbe5b7eda88e536	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0038674

FooDB ID

FDB018078

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

35014630

ChEBI ID

169374

PubChem Compound ID

131752419

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine (CHEM032026)

Structure for CHEM032026: gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine