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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:43 UTC

Update Date

2023-02-21 17:18:36 UTC

HMDB ID

HMDB0028847

Secondary Accession Numbers

HMDB28847

Metabolite Identification

Common Name

Glycyl-Methionine

Description

Glycyl-Methionine is a dipeptide composed of glycine and methionine. 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


  Mrv1652304062013422D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028847

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
PFMUCCYYAAFKTH-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O3S

> <MOLECULAR_WEIGHT>
206.263

> <EXACT_MASS>
206.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.921064839707658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.2969630948228046

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761709498601686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7295472502281304

> <JCHEM_PKA_STRONGEST_BASIC>
8.139567138504848

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
50.389500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930   4.001   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0028847
HETATM    1  C1  UNL     1      -4.103  -1.259  -0.230  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.555  -0.223   1.159  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.231   0.931   0.622  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.055   0.087   0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.161   0.841  -0.185  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.170  -0.199  -0.455  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.433  -0.188   0.157  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.724   0.727   0.958  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.418  -1.238  -0.131  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.633  -1.007   0.619  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.087   1.614  -1.443  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.488   1.360  -2.531  1.00  0.00           O  
HETATM   13  O3  UNL     1      -0.992   2.663  -1.418  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.940  -0.770  -1.203  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.620  -2.247  -0.240  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.197  -1.408  -0.098  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.598   1.422  -0.315  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.066   1.621   1.448  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.732  -0.523   1.150  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.306  -0.646  -0.526  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.546   1.568   0.551  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.935  -0.963  -1.120  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.050  -2.260   0.147  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.633  -1.324  -1.232  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.559  -0.075   1.076  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.792  -1.797   1.262  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.058   3.292  -0.625  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   11   21
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    9   10   23   24
CONECT   10   25   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-m Dipeptide	HMDB
Gly-met	HMDB
Glycine methionine dipeptide	HMDB
Glycine-methionine dipeptide	HMDB
Glycylmethionine	HMDB
GM Dipeptide	HMDB
L-Glycyl-L-methionine	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-4-(methylsulfanyl)butanoate	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-4-(methylsulphanyl)butanoate	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-4-(methylsulphanyl)butanoic acid	HMDB

Chemical Formula

C₇H₁₄N₂O₃S

Average Molecular Weight

206.263

Monoisotopic Molecular Weight

206.072513014

IUPAC Name

2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid

Traditional Name

2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)CN)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)

InChI Key

PFMUCCYYAAFKTH-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
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Thia fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Amine
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

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	-3.3	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.3 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.73	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	6	ChemAxon
Refractivity	50.39 m³·mol⁻¹	ChemAxon
Polarizability	20.92 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]+	144.392	31661259
DarkChem	[M-H]-	143.399	31661259
DeepCCS	[M+H]+	140.457	30932474
DeepCCS	[M-H]-	136.587	30932474
DeepCCS	[M-2H]-	173.82	30932474
DeepCCS	[M+Na]+	149.344	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Methionine	CSCCC(NC(=O)CN)C(O)=O	2915.2	Standard polar	33892256
Glycyl-Methionine	CSCCC(NC(=O)CN)C(O)=O	1842.7	Standard non polar	33892256
Glycyl-Methionine	CSCCC(NC(=O)CN)C(O)=O	2044.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Methionine,1TMS,isomer #1	CSCCC(NC(=O)CN)C(=O)O[Si](C)(C)C	1941.2	Semi standard non polar	33892256
Glycyl-Methionine,1TMS,isomer #2	CSCCC(NC(=O)CN[Si](C)(C)C)C(=O)O	1986.5	Semi standard non polar	33892256
Glycyl-Methionine,1TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN)[Si](C)(C)C	1910.2	Semi standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2031.0	Semi standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1903.1	Standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1905.0	Semi standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1898.3	Standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	2004.1	Semi standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1987.0	Standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2163.9	Semi standard non polar	33892256
Glycyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2095.5	Standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	2005.2	Semi standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	2006.2	Standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #2	CSCCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2169.4	Semi standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #2	CSCCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.7	Standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2143.2	Semi standard non polar	33892256
Glycyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2150.6	Standard non polar	33892256
Glycyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2166.8	Semi standard non polar	33892256
Glycyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2157.7	Standard non polar	33892256
Glycyl-Methionine,1TBDMS,isomer #1	CSCCC(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C	2199.1	Semi standard non polar	33892256
Glycyl-Methionine,1TBDMS,isomer #2	CSCCC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O	2225.0	Semi standard non polar	33892256
Glycyl-Methionine,1TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2161.5	Semi standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2490.7	Semi standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2334.7	Standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2379.3	Semi standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2306.9	Standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2468.4	Semi standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2389.6	Standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2606.1	Semi standard non polar	33892256
Glycyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2447.4	Standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #1	CSCCC(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	2696.6	Semi standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #1	CSCCC(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	2596.3	Standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #2	CSCCC(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	2851.3	Semi standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #2	CSCCC(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	2657.0	Standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #3	CSCCC(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	2821.1	Semi standard non polar	33892256
Glycyl-Methionine,3TBDMS,isomer #3	CSCCC(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	2674.4	Standard non polar	33892256
Glycyl-Methionine,4TBDMS,isomer #1	CSCCC(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	3047.5	Semi standard non polar	33892256
Glycyl-Methionine,4TBDMS,isomer #1	CSCCC(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	2877.1	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-Methionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06si-9200000000-1915a6e169a27fc85257	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Methionine GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9110000000-524f0c7ace54fa7ef4c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Methionine 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-Methionine 10V, Positive-QTOF	splash10-0a4i-8960000000-e3c7c4a8f45b894aa8a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 20V, Positive-QTOF	splash10-053r-9500000000-2f05013b0f27edd4843b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 40V, Positive-QTOF	splash10-0f89-9300000000-d2cc9331bb39854425f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 10V, Negative-QTOF	splash10-0a4j-9780000000-e5ebed3f9b731a976837	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 20V, Negative-QTOF	splash10-0002-9200000000-b11b16d320fe8812a104	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 40V, Negative-QTOF	splash10-0002-9000000000-8a6408aea6bf4fc786f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 10V, Positive-QTOF	splash10-0a4i-0930000000-92a635e87fbdb67c7355	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 20V, Positive-QTOF	splash10-0udi-1900000000-57d57c5f91a7c9195cb6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 40V, Positive-QTOF	splash10-0bt9-9000000000-407ccd8f84f2185f774e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 10V, Negative-QTOF	splash10-052b-6890000000-d5762ae7aae7ad43986c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 20V, Negative-QTOF	splash10-0002-9000000000-22bf8e36a195cfd62acd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Methionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

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 ]
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

FDB111882

KNApSAcK ID

Not Available

Chemspider ID

87361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96757

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

GLYMET

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Williams WA, Zhang RG, Zhou M, Joachimiak G, Gornicki P, Missiakas D, Joachimiak A: The membrane-associated lipoprotein-9 GmpC from Staphylococcus aureus binds the dipeptide GlyMet via side chain interactions. Biochemistry. 2004 Dec 28;43(51):16193-202. [PubMed:15610013 ]
Morozova OB, Korchak SE, Vieth HM, Yurkovskaya AV: Photo-CIDNP study of transient radicals of Met-Gly and Gly-Met peptides in aqueous solution at variable pH. J Phys Chem B. 2009 May 21;113(20):7398-406. doi: 10.1021/jp8112182. [PubMed:19438284 ]
Cascieri T Jr, Mallette MF: New method for study of peptide transport in bacteria. Appl Microbiol. 1974 Mar;27(3):457-63. [PubMed:4596381 ]
Pan Y, Bender PK, Akers RM, Webb KE Jr: Methionine-containing peptides can be used as methionine sources for protein accretion in cultured C2C12 and MAC-T cells. J Nutr. 1996 Jan;126(1):232-41. [PubMed:8558306 ]
Nagy Z, Fabian I, Sovago I: [Model studies on the transport processes of anticancer platinum complexes]. Acta Pharm Hung. 2000 Jul-Dec;70(3-6):211-22. [PubMed:11379028 ]
Bugarcic ZD, Rosic J, Petrovic B, Summa N, Puchta R, van Eldik R: Kinetics and mechanism of the substitution reactions of [PtCl(bpma)]+, [PtCl(gly-met-S,N,N)] and their aqua analogues with L-methionine, glutathione and 5'-GMP. J Biol Inorg Chem. 2007 Nov;12(8):1141-50. Epub 2007 Aug 21. [PubMed:17710451 ]
Boka B, Nagy Z, Varnagy K, Sovago I: Solution equilibria and structural characterisation of the palladium(II) and mixed metal complexes of peptides containing methionyl residues. J Inorg Biochem. 2001 Jan 15;83(2-3):77-89. [PubMed:11237266 ]
Cascieri T, Mallette MF: Intracellular peptide hydrolysis by Pseudomonas putida and Pseudomonas maltophilia. J Gen Microbiol. 1976 Feb;92(2):296-303. [PubMed:1255132 ]
Yang X, Wu Z, Wang X, Yang C, Xu H, Shen Y: Crystal structure of lipoprotein GNA1946 from Neisseria meningitidis. J Struct Biol. 2009 Dec;168(3):437-43. doi: 10.1016/j.jsb.2009.09.001. Epub 2009 Sep 3. [PubMed:19733245 ]
Cascieri T, Mallette MF: Peptide utilization by Pseudomonas putida and Pseudomonas maltophilia. J Gen Microbiol. 1976 Feb;92(2):283-95. [PubMed:1255131 ]
Nagy Z, Fabian I, Sovago I: Thermodynamic, kinetic and structural studies on the ternary palladium(II) complexes of thioether ligands. J Inorg Biochem. 2000 Apr;79(1-4):129-38. [PubMed:10830857 ]

Showing metabocard for Glycyl-Methionine (HMDB0028847)

MOL for HMDB0028847 (Glycyl-Methionine)

3D MOL for HMDB0028847 (Glycyl-Methionine)

3D SDF for HMDB0028847 (Glycyl-Methionine)

3D-SDF for HMDB0028847 (Glycyl-Methionine)

PDB for HMDB0028847 (Glycyl-Methionine)

3D PDB for HMDB0028847 (Glycyl-Methionine)

SMILES for HMDB0028847 (Glycyl-Methionine)

INCHI for HMDB0028847 (Glycyl-Methionine)

Structure for HMDB0028847 (Glycyl-Methionine)

3D Structure for HMDB0028847 (Glycyl-Methionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra