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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:12 UTC

Update Date

2023-02-21 17:18:37 UTC

HMDB ID

HMDB0028973

Secondary Accession Numbers

HMDB28973

Metabolite Identification

Common Name

Methionyl-Glycine

Description

Methionyl-Glycine is a dipeptide composed of methionine and glycine. 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


  Mrv1652304062014022D          

 13 12  0  0  0  0            999 V2000
    6.5704    2.1434    0.0000 N   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
    5.8559    3.3809    0.0000 O   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
    5.1414    1.3184    0.0000 N   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
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   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
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028973

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)NCC(O)=O

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

> <INCHI_KEY>
QXOHLNCNYLGICT-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O3S

> <MOLECULAR_WEIGHT>
206.263

> <EXACT_MASS>
206.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.23162973144014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]acetic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-3.297053365324612

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.41414676114136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.779640236836783

> <JCHEM_PKA_STRONGEST_BASIC>
8.416208381849241

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
50.389500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-amino-4-(methylsulfanyl)butanamido]acetic 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  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0028973
HETATM    1  C1  UNL     1      -3.910   0.766  -1.387  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.552   0.285   0.315  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.508  -1.166   0.416  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.114  -0.960  -0.094  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.345   0.104   0.657  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.002   1.365   0.569  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.972   0.218  -0.011  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.267   1.329  -0.521  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.890  -0.875  -0.086  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.154  -0.691  -0.754  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.941   0.381  -0.100  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.472   0.974   0.887  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.192   0.729  -0.575  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.217  -0.177  -1.921  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.743   1.473  -1.432  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.062   1.178  -1.933  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.963  -1.953  -0.250  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.533  -1.584   1.435  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.101  -0.786  -1.182  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.570  -1.926   0.066  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.229  -0.272   1.692  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.569   2.107   1.134  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.324   1.634  -0.360  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.605  -1.762   0.345  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.015  -0.448  -1.827  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.728  -1.644  -0.651  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.503   1.700  -0.472  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    7   21
CONECT    6   22   23
CONECT    7    8    8    9
CONECT    9   10   24
CONECT   10   11   25   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-glycine	HMDB
m-g Dipeptide	HMDB
Met-gly	HMDB
Methionine glycine dipeptide	HMDB
Methionine-glycine dipeptide	HMDB
Methionylglycine	HMDB
MG Dipeptide	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}acetate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}acetate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}acetic acid	HMDB

Chemical Formula

C₇H₁₄N₂O₃S

Average Molecular Weight

206.263

Monoisotopic Molecular Weight

206.072513014

IUPAC Name

2-[2-amino-4-(methylsulfanyl)butanamido]acetic acid

Traditional Name

[2-amino-4-(methylsulfanyl)butanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)NCC(O)=O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028973)

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	-3.3	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	8.42	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	21.23 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]+	145.078	31661259
DarkChem	[M-H]-	141.435	31661259
DeepCCS	[M+H]+	142.415	30932474
DeepCCS	[M-H]-	138.509	30932474
DeepCCS	[M-2H]-	175.556	30932474
DeepCCS	[M+Na]+	151.28	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	147.9	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.43 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6917 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	258.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	736.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	266.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	260.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	699.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	659.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	132.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	762.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	488.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	474.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	168.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Glycine	CSCCC(N)C(=O)NCC(O)=O	3030.6	Standard polar	33892256
Methionyl-Glycine	CSCCC(N)C(=O)NCC(O)=O	1832.1	Standard non polar	33892256
Methionyl-Glycine	CSCCC(N)C(=O)NCC(O)=O	2110.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Glycine,1TMS,isomer #1	CSCCC(N)C(=O)NCC(=O)O[Si](C)(C)C	1955.1	Semi standard non polar	33892256
Methionyl-Glycine,1TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NCC(=O)O	1999.1	Semi standard non polar	33892256
Methionyl-Glycine,1TMS,isomer #3	CSCCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C	1952.2	Semi standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2014.6	Semi standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1971.8	Standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #2	CSCCC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1941.3	Semi standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #2	CSCCC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2001.3	Standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #3	CSCCC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2135.5	Semi standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #3	CSCCC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2000.5	Standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2037.3	Semi standard non polar	33892256
Methionyl-Glycine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1997.7	Standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #1	CSCCC(C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2122.5	Semi standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #1	CSCCC(C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2093.1	Standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2004.7	Semi standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2054.3	Standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #3	CSCCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2151.5	Semi standard non polar	33892256
Methionyl-Glycine,3TMS,isomer #3	CSCCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2115.7	Standard non polar	33892256
Methionyl-Glycine,4TMS,isomer #1	CSCCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2165.7	Semi standard non polar	33892256
Methionyl-Glycine,4TMS,isomer #1	CSCCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2183.7	Standard non polar	33892256
Methionyl-Glycine,1TBDMS,isomer #1	CSCCC(N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2206.8	Semi standard non polar	33892256
Methionyl-Glycine,1TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2252.8	Semi standard non polar	33892256
Methionyl-Glycine,1TBDMS,isomer #3	CSCCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2189.8	Semi standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2485.7	Semi standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2373.2	Standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2434.8	Semi standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2414.8	Standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #3	CSCCC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.4	Semi standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #3	CSCCC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2412.9	Standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2517.3	Semi standard non polar	33892256
Methionyl-Glycine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2403.0	Standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #1	CSCCC(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	2811.3	Semi standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #1	CSCCC(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	2664.2	Standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #2	CSCCC(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	2725.9	Semi standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #2	CSCCC(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	2647.0	Standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #3	CSCCC(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	2823.1	Semi standard non polar	33892256
Methionyl-Glycine,3TBDMS,isomer #3	CSCCC(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	2692.3	Standard non polar	33892256
Methionyl-Glycine,4TBDMS,isomer #1	CSCCC(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	3044.9	Semi standard non polar	33892256
Methionyl-Glycine,4TBDMS,isomer #1	CSCCC(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	2913.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-9500000000-9d86aceed28db15200ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Glycine GC-MS (1 TMS) - 70eV, Positive	splash10-0wb9-9840000000-2800bf26bb89720cece4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Glycine 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 - Methionyl-Glycine 10V, Positive-QTOF	splash10-0a4i-3940000000-5336f8945941e3a8e782	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 20V, Positive-QTOF	splash10-0pdr-9500000000-20bc1acdcb413fda71d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 40V, Positive-QTOF	splash10-0a6r-9000000000-79c2e20469fd526b1e82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 10V, Negative-QTOF	splash10-0a4j-7590000000-3cb3280645c97a335992	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 20V, Negative-QTOF	splash10-0002-9000000000-d3ae819faca3ada97c2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 40V, Negative-QTOF	splash10-0002-9000000000-3c25f3d096b3dfcce1cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 10V, Negative-QTOF	splash10-000i-0930000000-5c1879be3485176e9423	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 20V, Negative-QTOF	splash10-0002-9100000000-60ddec84c92a12aadc23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 40V, Negative-QTOF	splash10-006t-9000000000-852e98d9e1f66f0d8caa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 10V, Positive-QTOF	splash10-0pdi-9670000000-2cbc4b82352b6b2e7978	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 20V, Positive-QTOF	splash10-0nmr-9300000000-6bea6ffd05be2d92fe11	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glycine 40V, Positive-QTOF	splash10-0a4i-9000000000-cc261c4b9fc855946b49	2021-09-24	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

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

FDB111994

KNApSAcK ID

Not Available

Chemspider ID

227490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259185

PDB ID

Not Available

ChEBI ID

174028

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

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 ]
Paquet A, Sarwar G: Determination of bioavailability of some long-chain N-substituted derivatives of L-methionine and L-lysine. Can J Biochem. 1980 Jul;58(7):577-80. [PubMed:6778594 ]
Kaluderovic GN, Schmidt H, Paschke R, Kalinowski B, Dietrich A, Mueller T, Steinborn D: Platinum(II) complexes with l-methionylglycine and l-methionyl-l-leucine ligands: synthesis, characterization and in vitro antitumoral activity. J Inorg Biochem. 2007 Mar;101(3):543-9. Epub 2006 Nov 30. [PubMed:17223197 ]
McCollum MQ, Webb KE Jr: Glycyl-L-sarcosine absorption across ovine omasal epithelium during coincubation with other peptide substrates and volatile fatty acids. J Anim Sci. 1998 Oct;76(10):2706-11. [PubMed:9814913 ]
Bressan M, Ettorre R, Marchiori F, Valle G: Coordination chemistry of peptides. Part II. Crystal structure of cyclo-L-methionylglycine and studies of metal complexation. Int J Pept Protein Res. 1982 Apr;19(4):402-7. [PubMed:7118410 ]
Matthews JC, Wong EA, Bender PK, Bloomquist JR, Webb KE Jr: Demonstration and characterization of dipeptide transport system activity in sheep omasal epithelium by expression of mRNA in Xenopus laevis oocytes. J Anim Sci. 1996 Jul;74(7):1720-7. [PubMed:8818821 ]
Callaway JE, Lai J, Haselbeck B, Baltaian M, Bonnesen SP, Weickmann J, Wilcox G, Lei SP: Modification of the C terminus of cecropin is essential for broad-spectrum antimicrobial activity. Antimicrob Agents Chemother. 1993 Aug;37(8):1614-9. [PubMed:8215272 ]
Moneton P, Sarthou P, Le Goffic F: Transport and hydrolysis of peptides in Saccharomyces cerevisiae. J Gen Microbiol. 1986 Aug;132(8):2147-53. [PubMed:3540196 ]
Matthews JC, Webb KE Jr: Absorption of L-carnosine, L-methionine, and L-methionylglycine by isolated sheep ruminal and omasal epithelial tissue. J Anim Sci. 1995 Nov;73(11):3464-75. [PubMed:8586607 ]

Showing metabocard for Methionyl-Glycine (HMDB0028973)

MOL for HMDB0028973 (Methionyl-Glycine)

3D MOL for HMDB0028973 (Methionyl-Glycine)

3D SDF for HMDB0028973 (Methionyl-Glycine)

3D-SDF for HMDB0028973 (Methionyl-Glycine)

PDB for HMDB0028973 (Methionyl-Glycine)

3D PDB for HMDB0028973 (Methionyl-Glycine)

SMILES for HMDB0028973 (Methionyl-Glycine)

INCHI for HMDB0028973 (Methionyl-Glycine)

Structure for HMDB0028973 (Methionyl-Glycine)

3D Structure for HMDB0028973 (Methionyl-Glycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra