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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:44 UTC

Update Date

2021-09-14 15:17:56 UTC

HMDB ID

HMDB0028851

Secondary Accession Numbers

HMDB28851

Metabolite Identification

Common Name

Glycyl-Threonine

Description

Glycyl-Threonine is a dipeptide composed of glycine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

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       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   8.002   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.620   5.335   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
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
g-T Dipeptide	HMDB
Gly-THR	HMDB
Glycine threonine dipeptide	HMDB
Glycine-threonine dipeptide	HMDB
Glycylthreonine	HMDB
GT Dipeptide	HMDB
L-Glycyl-L-threonine	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-3-hydroxybutanoate	HMDB
Glycyl-threonine	MeSH

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Weight

176.1705

Monoisotopic Molecular Weight

176.079706882

IUPAC Name

2-(2-aminoacetamido)-3-hydroxybutanoic acid

Traditional Name

2-(2-aminoacetamido)-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)CN)C(O)=O

InChI Identifier

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

InChI Key

OLIFSFOFKGKIRH-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
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028851)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	79.9 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.6	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	8.14	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	16.53 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
DarkChem	[M+H]+	140.198	31661259
DarkChem	[M-H]-	135.877	31661259
DeepCCS	[M+H]+	132.803	30932474
DeepCCS	[M-H]-	128.975	30932474
DeepCCS	[M-2H]-	166.326	30932474
DeepCCS	[M+Na]+	141.865	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.6	32859911
AllCCS	[M+NH4]+	142.9	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	132.5	32859911
AllCCS	[M+Na-2H]-	134.0	32859911
AllCCS	[M+HCOO]-	135.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Threonine	CC(O)C(NC(=O)CN)C(O)=O	2629.2	Standard polar	33892256
Glycyl-Threonine	CC(O)C(NC(=O)CN)C(O)=O	1633.1	Standard non polar	33892256
Glycyl-Threonine	CC(O)C(NC(=O)CN)C(O)=O	1873.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CN)C(=O)O	1679.1	Semi standard non polar	33892256
Glycyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)CN)C(=O)O[Si](C)(C)C	1691.9	Semi standard non polar	33892256
Glycyl-Threonine,1TMS,isomer #3	CC(O)C(NC(=O)CN[Si](C)(C)C)C(=O)O	1749.5	Semi standard non polar	33892256
Glycyl-Threonine,1TMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C	1691.8	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CN)C(=O)O[Si](C)(C)C	1726.6	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O	1780.2	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C	1751.8	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #4	CC(O)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1811.5	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1694.3	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1799.6	Semi standard non polar	33892256
Glycyl-Threonine,2TMS,isomer #7	CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1953.8	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1833.4	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1774.2	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1771.4	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1792.2	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1856.3	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1829.0	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1976.8	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1887.8	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1819.4	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1817.3	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #6	CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1987.3	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #6	CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1864.3	Standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1941.9	Semi standard non polar	33892256
Glycyl-Threonine,3TMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1912.7	Standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1865.4	Semi standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1879.5	Standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1985.6	Semi standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1929.8	Standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2010.0	Semi standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1972.6	Standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1957.2	Semi standard non polar	33892256
Glycyl-Threonine,4TMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1962.0	Standard non polar	33892256
Glycyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2038.7	Semi standard non polar	33892256
Glycyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2014.8	Standard non polar	33892256
Glycyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN)C(=O)O	1948.9	Semi standard non polar	33892256
Glycyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C	1946.8	Semi standard non polar	33892256
Glycyl-Threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O	2006.4	Semi standard non polar	33892256
Glycyl-Threonine,1TBDMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	1937.3	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C	2191.7	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O	2235.5	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2215.9	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #4	CC(O)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2247.9	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2156.4	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2263.8	Semi standard non polar	33892256
Glycyl-Threonine,2TBDMS,isomer #7	CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2370.9	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2447.9	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2367.1	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2414.6	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2362.9	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2506.9	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2403.3	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2639.9	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2445.4	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2478.9	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2402.8	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #6	CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2626.0	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #6	CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2423.7	Standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.1	Semi standard non polar	33892256
Glycyl-Threonine,3TBDMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2457.9	Standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.5	Semi standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2617.8	Standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2842.1	Semi standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2650.9	Standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2860.0	Semi standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2683.5	Standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.8	Semi standard non polar	33892256
Glycyl-Threonine,4TBDMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.1	Standard non polar	33892256
Glycyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.2	Semi standard non polar	33892256
Glycyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9100000000-d03bb55481a9d151e278	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-053r-9230000000-319d07e4e12252f23faf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Threonine 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 - Glycyl-Threonine 10V, Positive-QTOF	splash10-0a4i-2900000000-eefab93fc3e5c240f5bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Positive-QTOF	splash10-053r-9700000000-778940981783d1ba39f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Positive-QTOF	splash10-0kai-9500000000-42758426c4ecee112d22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Negative-QTOF	splash10-0059-0900000000-b849219baa600de5d0fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Negative-QTOF	splash10-01z9-3900000000-1e63df417a83bb2d246f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Negative-QTOF	splash10-00dl-9200000000-1b83b77640fee8e30daf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Negative-QTOF	splash10-0uxr-2900000000-65ab57ea4fcc7e1a9ad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Negative-QTOF	splash10-0fk9-9700000000-35c81e3eb79fd21fb749	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Negative-QTOF	splash10-0006-9000000000-6f191c084bb72b6dd705	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Positive-QTOF	splash10-0a4i-0900000000-64763a612067878745f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Positive-QTOF	splash10-00di-9400000000-07b19b541dc3217454fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Positive-QTOF	splash10-0a4i-9000000000-a1a2565d384b60a6007b	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111883

KNApSAcK ID

Not Available

Chemspider ID

312529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

351980

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Glycyl-Threonine (HMDB0028851)

MOL for HMDB0028851 (Glycyl-Threonine)

3D MOL for HMDB0028851 (Glycyl-Threonine)

3D SDF for HMDB0028851 (Glycyl-Threonine)

3D-SDF for HMDB0028851 (Glycyl-Threonine)

PDB for HMDB0028851 (Glycyl-Threonine)

3D PDB for HMDB0028851 (Glycyl-Threonine)

SMILES for HMDB0028851 (Glycyl-Threonine)

INCHI for HMDB0028851 (Glycyl-Threonine)

Structure for HMDB0028851 (Glycyl-Threonine)

3D Structure for HMDB0028851 (Glycyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra