Bovine Metabolome Database: Showing metabocard for Glycyl-glycine (BMDB0011733)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:23:44 UTC

Update Date

2020-05-05 18:38:31 UTC

BMDB ID

BMDB0011733

Secondary Accession Numbers

BMDB11733

Metabolite Identification

Common Name

Glycyl-glycine

Description

Glycyl-glycine, also known as gly-gly or GLY2, 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. Glycyl-glycine exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Aminoacetamido)acetic acid	ChEBI
[(Aminoacetyl)amino]acetic acid	ChEBI
Gly-gly	ChEBI
Gly2	ChEBI
Glycine dipeptide	ChEBI
N-Glycylglycine	ChEBI
2-(Aminoacetamido)acetate	Generator
[(Aminoacetyl)amino]acetate	Generator
((Aminoacetyl)amino)acetic acid	HMDB
alpha-Glycylglycine	HMDB
Diglycine	HMDB, MeSH
N-GLYCYL- glycine	HMDB
Glycylglycine hydrochloride	MeSH, HMDB
Glycyl glycine	MeSH, HMDB
Glycylglycine monohydrochloride	MeSH, HMDB
Hydrochloride, glycylglycine	MeSH, HMDB
Monohydrochloride, glycylglycine	MeSH, HMDB
N Glycylglycine	MeSH, HMDB
Glycyl-glycine	MeSH

Chemical Formula

C₄H₈N₂O₃

Average Molecular Weight

132.1179

Monoisotopic Molecular Weight

132.053492132

IUPAC Name

2-(2-aminoacetamido)acetic acid

Traditional Name

Gly-Gly

CAS Registry Number

556-50-3

SMILES

NCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)

InChI Key

YMAWOPBAYDPSLA-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:17201 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	166 mg/mL at 21 °C	Not Available
LogP	-2.92	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.81 m³·mol⁻¹	ChemAxon
Polarizability	12.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28306241	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011733

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glycylglycine

METLIN ID

Not Available

PubChem Compound

11163

PDB ID

Not Available

ChEBI ID

17201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]

Showing metabocard for Glycyl-glycine (BMDB0011733)

Structure for BMDB0011733 (Glycyl-glycine)