NP-MRD: Showing NP-Card for Threonylglycine (NP0136646)

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Record Information

Version

2.0

Created at

2022-05-12 15:19:53 UTC

Updated at

2022-05-12 15:19:53 UTC

NP-MRD ID

NP0136646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Threonylglycine

Description

Thr-Gly, also known as L-THR-gly or TG, 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. Thr-Gly is a very strong basic compound (based on its pKa). A dipeptide formed from L-threonine and glycine residues.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8764.8138765.133   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8766.1538765.902   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8767.4878765.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8768.8218765.902   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8770.1558765.133   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8768.8218767.443   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8763.4818765.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8762.1458765.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8760.8138765.902   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8762.1458763.592   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8763.4818767.443   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8764.8138763.592   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
L-THR-Gly	ChEBI
TG	ChEBI
Threoninyl-glycine	ChEBI
Threonylglycine	ChEBI
L-Threoninylglycine	HMDB
L-Threonylglycine	HMDB
N-L-Threoninylglycine	HMDB
N-L-Threonylglycine	HMDB
N-Threoninylglycine	HMDB
N-Threonylglycine	HMDB
T-G dipeptide	HMDB
TG dipeptide	HMDB
Thr-Gly	HMDB
Threonine glycine dipeptide	HMDB
Threonine-glycine dipeptide	HMDB
Threoninylglycine	HMDB
Threonyl-glycine	HMDB

Chemical Formula

C₆H₁₂N₂O₄

Average Mass

176.1720 Da

Monoisotopic Mass

176.07971 Da

IUPAC Name

2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid

Traditional Name

[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](N)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1

InChI Key

BIYXEUAFGLTAEM-WUJLRWPWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Alcohol
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74859 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-4.6	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.26 m³·mol⁻¹	ChemAxon
Polarizability	16.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029061

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5374142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010575

PDB ID

Not Available

ChEBI ID

74859

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Threonylglycine (NP0136646)

MOL for NP0136646 (Threonylglycine)

3D MOL for NP0136646 (Threonylglycine)

3D SDF for NP0136646 (Threonylglycine)

3D-SDF for NP0136646 (Threonylglycine)

PDB for NP0136646 (Threonylglycine)

3D PDB for NP0136646 (Threonylglycine)

SMILES for NP0136646 (Threonylglycine)

INCHI for NP0136646 (Threonylglycine)

Structure for NP0136646 (Threonylglycine)

3D Structure for NP0136646 (Threonylglycine)