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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:32 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0029061

Secondary Accession Numbers

HMDB29061

Metabolite Identification

Common Name

Threonylglycine

Description

Threonylglycine is a dipeptide composed of threonine and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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 View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-Gly	ChEBI
TG	ChEBI
Threoninyl-glycine	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
Threonylglycine	ChEBI

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Weight

176.172

Monoisotopic Molecular Weight

176.079706874

IUPAC Name

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

Traditional Name

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

CAS Registry Number

686-44-2

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

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 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.58	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	74.9 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	138.921	30932474
DeepCCS	[M-H]-	136.526	30932474
DeepCCS	[M-2H]-	171.217	30932474
DeepCCS	[M+Na]+	145.676	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylglycine	C[C@@H](O)[C@H](N)C(=O)NCC(O)=O	2821.3	Standard polar	33892256
Threonylglycine	C[C@@H](O)[C@H](N)C(=O)NCC(O)=O	1577.5	Standard non polar	33892256
Threonylglycine	C[C@@H](O)[C@H](N)C(=O)NCC(O)=O	1947.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylglycine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)NCC(=O)O	1697.7	Semi standard non polar	33892256
Threonylglycine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	1725.6	Semi standard non polar	33892256
Threonylglycine,1TMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	1700.1	Semi standard non polar	33892256
Threonylglycine,1TMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	1726.1	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	1775.8	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	1788.3	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	1755.7	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1797.5	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1720.2	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #6	C[C@@H](O)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1869.0	Semi standard non polar	33892256
Threonylglycine,2TMS,isomer #7	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1773.9	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1849.1	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1837.2	Standard non polar	33892256
Threonylglycine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1785.0	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1887.2	Standard non polar	33892256
Threonylglycine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1930.1	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1853.2	Standard non polar	33892256
Threonylglycine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1821.1	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1871.2	Standard non polar	33892256
Threonylglycine,3TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1912.0	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1884.9	Standard non polar	33892256
Threonylglycine,3TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1799.7	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1848.1	Standard non polar	33892256
Threonylglycine,3TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1901.1	Semi standard non polar	33892256
Threonylglycine,3TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1930.9	Standard non polar	33892256
Threonylglycine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1963.9	Semi standard non polar	33892256
Threonylglycine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1950.9	Standard non polar	33892256
Threonylglycine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1860.0	Semi standard non polar	33892256
Threonylglycine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1908.8	Standard non polar	33892256
Threonylglycine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1975.0	Semi standard non polar	33892256
Threonylglycine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1989.3	Standard non polar	33892256
Threonylglycine,4TMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1942.7	Semi standard non polar	33892256
Threonylglycine,4TMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1978.9	Standard non polar	33892256
Threonylglycine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2039.5	Semi standard non polar	33892256
Threonylglycine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2033.1	Standard non polar	33892256
Threonylglycine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)NCC(=O)O	1967.3	Semi standard non polar	33892256
Threonylglycine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	1983.6	Semi standard non polar	33892256
Threonylglycine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	1962.2	Semi standard non polar	33892256
Threonylglycine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	1955.5	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2233.5	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2233.3	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2215.0	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2233.1	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2188.8	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #6	C[C@@H](O)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2324.6	Semi standard non polar	33892256
Threonylglycine,2TBDMS,isomer #7	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2228.7	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2472.6	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2427.6	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2445.2	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2488.6	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2605.0	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.1	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2501.6	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2441.4	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2588.3	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2473.8	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2474.6	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2453.7	Standard non polar	33892256
Threonylglycine,3TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.3	Semi standard non polar	33892256
Threonylglycine,3TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.9	Standard non polar	33892256
Threonylglycine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.9	Semi standard non polar	33892256
Threonylglycine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.1	Standard non polar	33892256
Threonylglycine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.3	Semi standard non polar	33892256
Threonylglycine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.8	Standard non polar	33892256
Threonylglycine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.2	Semi standard non polar	33892256
Threonylglycine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.0	Standard non polar	33892256
Threonylglycine,4TBDMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.1	Semi standard non polar	33892256
Threonylglycine,4TBDMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.8	Standard non polar	33892256
Threonylglycine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.7	Semi standard non polar	33892256
Threonylglycine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 10V, Negative-QTOF	splash10-05ir-9800000000-a3f1cebedc0529a2a9c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 20V, Negative-QTOF	splash10-00di-9000000000-f90a13fe1b2c7a83d6be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 40V, Negative-QTOF	splash10-00di-9000000000-c534f9b172b1318cd36e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 10V, Positive-QTOF	splash10-05i0-9100000000-d9746b3936db47aa80e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 20V, Positive-QTOF	splash10-05i0-9100000000-4dfd72c0a14f69cbdc49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-e8cbfadb70fc5ca0f279	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112067

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shi Y, Beger RD, Berg JM: Metal binding properties of single amino acid deletion mutants of zinc finger peptides: studies using cobalt(II) as a spectroscopic probe. Biophys J. 1993 Mar;64(3):749-53. [PubMed:8471726 ]
Li D, Yu H, Huang H, Shen F, Wu X, Li J, Wang J, Cao X, Wang Q, Tang G: FGF receptor-mediated gene delivery using ligands coupled to polyethylenimine. J Biomater Appl. 2007 Sep;22(2):163-80. Epub 2007 Jan 25. [PubMed:17255154 ]

Showing metabocard for Threonylglycine (HMDB0029061)

MOL for HMDB0029061 (Threonylglycine)

3D MOL for HMDB0029061 (Threonylglycine)

3D SDF for HMDB0029061 (Threonylglycine)

3D-SDF for HMDB0029061 (Threonylglycine)

PDB for HMDB0029061 (Threonylglycine)

3D PDB for HMDB0029061 (Threonylglycine)

SMILES for HMDB0029061 (Threonylglycine)

INCHI for HMDB0029061 (Threonylglycine)

Structure for HMDB0029061 (Threonylglycine)

3D Structure for HMDB0029061 (Threonylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra