ContaminantDB: L-alpha-Glutamyl-L-hydroxyproline

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:26:35 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039990

Identification

Common Name

L-alpha-Glutamyl-L-hydroxyproline

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylate	Generator
L-a-Glutamyl-L-hydroxyproline	Generator
L-Α-glutamyl-L-hydroxyproline	Generator

Chemical Formula

C₁₀H₁₆N₂O₆

Average Molecular Mass

260.244 g/mol

Monoisotopic Mass

260.101 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

SMILES

NC(CCC(O)=O)C(=O)N1CC(O)CC1C(O)=O

InChI Identifier

InChI=1S/C10H16N2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,14,15)(H,17,18)

InChI Key

NRSOKLBABRGMGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Amino fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	27.4 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.9	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.59 m³·mol⁻¹	ChemAxon
Polarizability	24.52 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9620000000-193e238551383f84fe78	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0209-7924600000-ffb0f5ba6ab6c1179584	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0290000000-646ada908ecd48fb776a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h0d-3970000000-ef604bdffdf81cb5e250	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9700000000-27db783fe36d9478d188	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aou-0190000000-cb90002b752f3d1087a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0295-1960000000-c2d24c650574573faa48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9700000000-cf0b3e47e93952a5e306	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

HMDB0028820

FooDB ID

FDB027935

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

53480672

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

L-alpha-Glutamyl-L-hydroxyproline (CHEM039990)

Structure for CHEM039990: L-alpha-Glutamyl-L-hydroxyproline