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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:32 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0028803

Secondary Accession Numbers

HMDB28803

Metabolite Identification

Common Name

Glutaminylmethionine

Description

Glutaminylmethionine, also known as Q-m dipeptide or GLN-met, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Glutaminylmethionine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutaminylmethionine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylmethionine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028803
     RDKit          3D
Glutaminylmethionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.8339    0.8334    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.7513    0.9835 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.8241    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.3935   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1670   -1.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5874   -0.4983   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.8223    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7622    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.3193   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6313   -1.8408    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.1201   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    0.8343    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9979    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.0756    0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    2.0360   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2344   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.0608   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.9307   -3.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.1106    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    1.0341    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.6166    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -2.7931   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1455    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.1899   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.0117   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.3679    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -2.0959   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.6401    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.0575    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.4512   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.4276   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3485    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.2305    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    4.0561    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    3.0328    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.9130   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 18 37  1  0
M  END


  Mrv1652304062013372D          

 18 17  0  0  0  0            999 V2000
 2501.0699 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.3559 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.2139 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4979 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2119 2499.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9280 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0699 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3559 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028803

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4S/c1-18-5-4-7(10(16)17)13-9(15)6(11)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
SIGGQAHUPUBWNF-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O4S

> <MOLECULAR_WEIGHT>
277.34

> <EXACT_MASS>
277.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35564055632128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.8883992866040153

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57818572798461

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6621115423323403

> <JCHEM_PKA_STRONGEST_BASIC>
8.225660352885372

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
67.496

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028803
     RDKit          3D
Glutaminylmethionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.8339    0.8334    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.7513    0.9835 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.8241    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.3935   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1670   -1.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5874   -0.4983   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.8223    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7622    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.3193   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6313   -1.8408    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.1201   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    0.8343    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9979    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.0756    0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    2.0360   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2344   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.0608   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.9307   -3.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.1106    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    1.0341    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.6166    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -2.7931   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1455    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.1899   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.0117   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.3679    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -2.0959   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.6401    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.0575    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.4512   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.4276   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3485    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.2305    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    4.0561    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    3.0328    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.9130   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 18 37  1  0
M  END

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    4668.6644666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4667.3314665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4665.9984666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4664.6654665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4663.3334666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4662.0004665.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4660.6674666.669   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4659.3344665.897   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4660.6674668.208   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4664.6654664.358   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4665.9984668.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4669.9974665.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4671.3294666.669   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0    4672.6624665.897   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0    4673.9994666.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4668.6644668.208   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4669.9974668.975   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4667.3314668.975   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028803
HETATM    1  C1  UNL     1       3.834   0.833   1.544  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.320  -0.751   0.984  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.190  -1.824   0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.658  -1.393  -1.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.691  -0.167  -1.062  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.587  -0.498  -0.293  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.493  -0.822   0.459  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.577  -0.762   1.718  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.806  -1.319  -0.128  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.631  -1.841   0.944  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.613  -0.120  -0.652  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.885   0.834   0.486  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.705   1.998   0.091  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.892   3.076   0.953  1.00  0.00           N  
HETATM   15  O2  UNL     1      -4.266   2.036  -1.067  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.396   0.234  -2.463  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.288  -0.061  -2.973  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.312   0.931  -3.220  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.384   1.111   2.521  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.792   1.034   1.754  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.165   1.617   0.802  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.757  -2.793  -0.054  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.357  -2.146   0.845  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.144  -2.190  -1.737  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.479  -1.012  -1.791  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.354   0.601  -0.651  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.344  -0.368   0.798  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.679  -2.096  -0.865  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.158  -2.640   1.464  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.585  -2.058   0.665  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.541  -0.451  -1.105  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.026   0.428  -1.405  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.378   0.349   1.353  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.920   1.230   0.893  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.947   4.056   0.554  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.999   3.033   1.996  1.00  0.00           H  
HETATM   37  H19 UNL     1       2.045   1.913  -3.427  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   16   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   15   15
CONECT   14   35   36
CONECT   16   17   17   18
CONECT   18   37
END

HMDB0028803
     RDKit          3D
Glutaminylmethionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.8339    0.8334    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.7513    0.9835 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.8241    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.3935   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1670   -1.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5874   -0.4983   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.8223    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7622    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.3193   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6313   -1.8408    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.1201   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    0.8343    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9979    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.0756    0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    2.0360   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2344   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.0608   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.9307   -3.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.1106    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    1.0341    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.6166    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -2.7931   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1455    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.1899   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.0117   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.3679    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -2.0959   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.6401    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.0575    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.4512   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.4276   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3485    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.2305    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    4.0561    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    3.0328    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.9130   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 18 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GLN-Met	HMDB
L-Glutaminyl-L-methionine	HMDB
N-Glutaminylmethionine	HMDB
N-L-Glutaminyl-L-methionine	HMDB
Glutaminyl-methionine	HMDB
Glutamine methionine dipeptide	HMDB
Glutamine-methionine dipeptide	HMDB
Q-m Dipeptide	HMDB
QM Dipeptide	HMDB
L-GLN-L-Met	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-4-(methylsulfanyl)butanoate	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-4-(methylsulphanyl)butanoate	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-4-(methylsulphanyl)butanoic acid	HMDB
Glutaminylmethionine	HMDB

Chemical Formula

C₁₀H₁₉N₃O₄S

Average Molecular Weight

277.34

Monoisotopic Molecular Weight

277.109627278

IUPAC Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

114659-59-5

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O4S/c1-18-5-4-7(10(16)17)13-9(15)6(11)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

InChI Key

SIGGQAHUPUBWNF-BQBZGAKWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Thia fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Primary amine
Carbonyl group
Organic nitrogen compound
Amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-3.89	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.28 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.5 m³·mol⁻¹	ChemAxon
Polarizability	28.36 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]+	169.906	30932474
DeepCCS	[M-H]-	167.548	30932474
DeepCCS	[M-2H]-	200.435	30932474
DeepCCS	[M+Na]+	175.999	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	3312.7	Standard polar	33892256
Glutaminylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2412.9	Standard non polar	33892256
Glutaminylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2769.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C	2495.7	Semi standard non polar	33892256
Glutaminylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O	2547.4	Semi standard non polar	33892256
Glutaminylmethionine,1TMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O	2585.5	Semi standard non polar	33892256
Glutaminylmethionine,1TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2465.1	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2558.0	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2432.8	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2602.3	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2461.6	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2447.1	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2384.3	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2634.1	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2554.3	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2511.0	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2453.7	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2681.5	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2542.2	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2505.4	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2516.0	Standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2664.5	Semi standard non polar	33892256
Glutaminylmethionine,2TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2545.3	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2646.4	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2579.6	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2573.8	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2620.0	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2500.0	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2507.1	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2682.6	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2577.5	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2485.2	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2553.7	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2666.0	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2571.3	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2556.1	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2618.7	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2694.2	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2643.0	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2729.9	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2679.8	Standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2627.3	Semi standard non polar	33892256
Glutaminylmethionine,3TMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2594.3	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2533.1	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2648.5	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2666.7	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2669.7	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2702.8	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2703.2	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2665.3	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2641.1	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2565.8	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.8	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2633.5	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2707.5	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2669.6	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2730.3	Standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2815.7	Semi standard non polar	33892256
Glutaminylmethionine,4TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2771.3	Standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2621.2	Semi standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2730.0	Standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2677.1	Semi standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2752.7	Standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2801.6	Semi standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2790.4	Standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2800.9	Semi standard non polar	33892256
Glutaminylmethionine,5TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2823.2	Standard non polar	33892256
Glutaminylmethionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2822.7	Semi standard non polar	33892256
Glutaminylmethionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2842.9	Standard non polar	33892256
Glutaminylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2757.1	Semi standard non polar	33892256
Glutaminylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2791.0	Semi standard non polar	33892256
Glutaminylmethionine,1TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2834.5	Semi standard non polar	33892256
Glutaminylmethionine,1TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2727.8	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3030.4	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2856.2	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3072.8	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2855.1	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2953.9	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2798.5	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3098.1	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2916.5	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.3	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.9	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3130.9	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2928.9	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.8	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.4	Standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3141.4	Semi standard non polar	33892256
Glutaminylmethionine,2TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2918.0	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3320.5	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3102.4	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3282.5	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.8	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.2	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.1	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3378.8	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3117.2	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.0	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3073.5	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3353.7	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3114.8	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.2	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.6	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3408.5	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3163.1	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3443.4	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3170.5	Standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3339.5	Semi standard non polar	33892256
Glutaminylmethionine,3TBDMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.6	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.8	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.6	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3594.0	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3326.2	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3650.9	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3333.0	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3564.3	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.6	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.0	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.0	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([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	3561.3	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([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	3331.0	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.1	Standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([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)C(=O)O	3726.6	Semi standard non polar	33892256
Glutaminylmethionine,4TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([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)C(=O)O	3407.9	Standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N([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	3733.8	Semi standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N([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	3490.9	Standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3792.4	Semi standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.3	Standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3924.0	Semi standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3550.3	Standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([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)[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
Glutaminylmethionine,5TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([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)[Si](C)(C)C(C)(C)C	3566.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylmethionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylmethionine 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 - Glutaminylmethionine 10V, Positive-QTOF	splash10-03fr-1390000000-ad1d9c2d239d53e0e9f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 20V, Positive-QTOF	splash10-0ue9-6960000000-c1b105db02dadb097473	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 40V, Positive-QTOF	splash10-0pb9-9200000000-d5a02aba454ba073c37d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 10V, Negative-QTOF	splash10-004j-4090000000-75c1a2ab96cb9e22073d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 20V, Negative-QTOF	splash10-0002-9220000000-d4625effb8d4b601325c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 40V, Negative-QTOF	splash10-0002-9100000000-344e80fb02918babe8eb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 10V, Positive-QTOF	splash10-0fb9-0690000000-c90f6d9e3a4f5d5530c3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 20V, Positive-QTOF	splash10-0ufr-4960000000-1a3908882c7c02f5c59f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 40V, Positive-QTOF	splash10-0udi-9700000000-72279cf3eb3c1f72fc65	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 10V, Negative-QTOF	splash10-004i-0090000000-a5f3e1001324280008d7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 20V, Negative-QTOF	splash10-004m-6960000000-e7cb25650ee6520593f0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-82d6f6f4390bbec79abb	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)	2021-09-29	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB111850

KNApSAcK ID

Not Available

Chemspider ID

74854304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54307034

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 Glutaminylmethionine (HMDB0028803)

MOL for HMDB0028803 (Glutaminylmethionine)

3D MOL for HMDB0028803 (Glutaminylmethionine)

3D SDF for HMDB0028803 (Glutaminylmethionine)

3D-SDF for HMDB0028803 (Glutaminylmethionine)

PDB for HMDB0028803 (Glutaminylmethionine)

3D PDB for HMDB0028803 (Glutaminylmethionine)

SMILES for HMDB0028803 (Glutaminylmethionine)

INCHI for HMDB0028803 (Glutaminylmethionine)

Structure for HMDB0028803 (Glutaminylmethionine)

3D Structure for HMDB0028803 (Glutaminylmethionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra