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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:10 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028966

Secondary Accession Numbers

HMDB28966

Metabolite Identification

Common Name

Methionyl-Alanine

Description

Methionyl-Alanine is a dipeptide composed of methionine and alanine. 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

HMDB0028966
     RDKit          3D
Methionyl-Alanine
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.2425    0.3294   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.7998   -0.7329 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.0214    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3724    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -0.0613   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.4378   -0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4104   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.7626   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.4396   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0531   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -1.1051   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3788    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.7669    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.3719    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.6611   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    0.8972   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7532   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.1309    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1510    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.0636    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.4728    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.4604   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.7849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.0592   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.4166    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.8423   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -2.0842   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.1479   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.7336   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.7824    2.8559 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
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END

  Mrv1652304032018462D          

 14 13  0  0  0  0            999 V2000
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  4  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028966

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
JHKXZYLNVJRAAJ-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.289

> <EXACT_MASS>
220.088163078

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.19256747519072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.114311087357101

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.4146833621230845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4908379906468983

> <JCHEM_PKA_STRONGEST_BASIC>
9.588721479756824

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
55.405100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028966
     RDKit          3D
Methionyl-Alanine
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.2425    0.3294   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.7998   -0.7329 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.0214    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3724    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -0.0613   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.4378   -0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4104   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.7626   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.4396   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0531   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -1.1051   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3788    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.7669    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.3719    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.6611   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    0.8972   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7532   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.1309    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1510    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.0636    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.4728    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.4604   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.7849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.0592   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.4166    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.8423   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -2.0842   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.1479   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.7336   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.7824    2.8559 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
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.207  -1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.875   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.541   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.876   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.542  -1.540   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3    4    6                                                       
CONECT    4    3   14                                                       
CONECT    5    1    8   10                                                  
CONECT    6    3    7    9                                                  
CONECT    7    6   10   11                                                  
CONECT    8    5   12   13                                                  
CONECT    9    6                                                            
CONECT   10    5    7                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    2    4                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028966
HETATM    1  C1  UNL     1       5.243   0.329  -0.901  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.503   0.800  -0.733  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.783  -0.021   0.716  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.323   0.372   0.859  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.581  -0.061  -0.405  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.632  -1.438  -0.645  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.819   0.410  -0.392  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.079   1.763  -0.326  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.778  -0.440  -0.441  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.158  -0.053  -0.432  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.068  -1.105  -1.015  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.560   0.379   0.913  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.732   0.767   1.173  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.653   0.372   1.946  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.815   0.661  -0.007  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.656   0.897  -1.761  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.367  -0.753  -1.102  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.774  -1.131   0.522  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.346   0.151   1.637  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.884  -0.064   1.770  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.309   1.473   0.969  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.139   0.460  -1.240  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.134  -1.785  -1.457  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.017  -2.059  -0.145  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.559   2.417   0.241  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.244   0.842  -1.114  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.983  -2.084  -0.525  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.916  -1.148  -2.119  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.118  -0.734  -0.869  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.839   0.782   2.856  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23   24
CONECT    7    8    9    9
CONECT    8   25
CONECT    9   10
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0028966
     RDKit          3D
Methionyl-Alanine
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.2425    0.3294   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.7998   -0.7329 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.0214    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3724    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -0.0613   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.4378   -0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4104   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.7626   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.4396   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0531   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -1.1051   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3788    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.7669    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.3719    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.6611   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    0.8972   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7532   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.1309    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1510    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.0636    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.4728    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.4604   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.7849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.0592   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.4166    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.8423   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -2.0842   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.1479   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.7336   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.7824    2.8559 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
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-alanine	HMDB
m-a Dipeptide	HMDB
MA dipeptide	HMDB
Met-ala	HMDB
Methionine alanine dipeptide	HMDB
Methionine-alanine dipeptide	HMDB
Methionylalanine	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}propanoic acid	HMDB

Chemical Formula

C₈H₁₆N₂O₃S

Average Molecular Weight

220.289

Monoisotopic Molecular Weight

220.088163078

IUPAC Name

2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(O)=NC(C)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0028966)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-2.73	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.41 m³·mol⁻¹	ChemAxon
Polarizability	23.19 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]+	150.781	31661259
DarkChem	[M-H]-	146.111	31661259
DeepCCS	[M+H]+	148.456	30932474
DeepCCS	[M-H]-	144.629	30932474
DeepCCS	[M-2H]-	181.909	30932474
DeepCCS	[M+Na]+	157.573	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Alanine	CSCCC(N)C(O)=NC(C)C(O)=O	3053.2	Standard polar	33892256
Methionyl-Alanine	CSCCC(N)C(O)=NC(C)C(O)=O	1840.6	Standard non polar	33892256
Methionyl-Alanine	CSCCC(N)C(O)=NC(C)C(O)=O	1964.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Alanine,1TMS,isomer #1	CSCCC(N)C(=NC(C)C(=O)O)O[Si](C)(C)C	1909.1	Semi standard non polar	33892256
Methionyl-Alanine,1TMS,isomer #2	CSCCC(N)C(O)=NC(C)C(=O)O[Si](C)(C)C	1927.1	Semi standard non polar	33892256
Methionyl-Alanine,1TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(O)=NC(C)C(=O)O	1986.0	Semi standard non polar	33892256
Methionyl-Alanine,2TMS,isomer #1	CSCCC(N)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1936.5	Semi standard non polar	33892256
Methionyl-Alanine,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=NC(C)C(=O)O)O[Si](C)(C)C	1968.3	Semi standard non polar	33892256
Methionyl-Alanine,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(O)=NC(C)C(=O)O[Si](C)(C)C	1994.5	Semi standard non polar	33892256
Methionyl-Alanine,2TMS,isomer #4	CSCCC(C(O)=NC(C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2098.6	Semi standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1967.2	Semi standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1964.0	Standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #2	CSCCC(C(=NC(C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2152.7	Semi standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #2	CSCCC(C(=NC(C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2036.3	Standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #3	CSCCC(C(O)=NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2152.5	Semi standard non polar	33892256
Methionyl-Alanine,3TMS,isomer #3	CSCCC(C(O)=NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.6	Standard non polar	33892256
Methionyl-Alanine,4TMS,isomer #1	CSCCC(C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2150.8	Semi standard non polar	33892256
Methionyl-Alanine,4TMS,isomer #1	CSCCC(C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2090.9	Standard non polar	33892256
Methionyl-Alanine,1TBDMS,isomer #1	CSCCC(N)C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C	2158.4	Semi standard non polar	33892256
Methionyl-Alanine,1TBDMS,isomer #2	CSCCC(N)C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2143.1	Semi standard non polar	33892256
Methionyl-Alanine,1TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(C)C(=O)O	2207.1	Semi standard non polar	33892256
Methionyl-Alanine,2TBDMS,isomer #1	CSCCC(N)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2376.6	Semi standard non polar	33892256
Methionyl-Alanine,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C	2424.5	Semi standard non polar	33892256
Methionyl-Alanine,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2432.3	Semi standard non polar	33892256
Methionyl-Alanine,2TBDMS,isomer #4	CSCCC(C(O)=NC(C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2492.4	Semi standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2608.4	Semi standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2500.6	Standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #2	CSCCC(C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.5	Semi standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #2	CSCCC(C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2556.3	Standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #3	CSCCC(C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.5	Semi standard non polar	33892256
Methionyl-Alanine,3TBDMS,isomer #3	CSCCC(C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2651.8	Standard non polar	33892256
Methionyl-Alanine,4TBDMS,isomer #1	CSCCC(C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.1	Semi standard non polar	33892256
Methionyl-Alanine,4TBDMS,isomer #1	CSCCC(C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2778.6	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-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kuu-9600000000-b24b6cb1c4a6ce838afe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Alanine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9750000000-a88bae2594c9438e277f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Alanine 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-Alanine 10V, Positive-QTOF	splash10-0uk9-2980000000-b8ab3246f41e09a3ddfc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 20V, Positive-QTOF	splash10-0f76-9600000000-f14ddf62b205885eae49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 40V, Positive-QTOF	splash10-052f-9000000000-00b3493eb985d118e401	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 10V, Negative-QTOF	splash10-014j-7290000000-96b0adf0019c5815b1f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 20V, Negative-QTOF	splash10-0002-9010000000-55ede2a692e7ce80f952	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 40V, Negative-QTOF	splash10-0002-9000000000-4a0111c73463cb9ee99c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 10V, Negative-QTOF	splash10-014r-5090000000-b600dbe8359966b3284c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 20V, Negative-QTOF	splash10-0002-9010000000-a8b1a5f584a599230b65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 40V, Negative-QTOF	splash10-000e-9000000000-96b697c7766b3c667e49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 10V, Positive-QTOF	splash10-0ukc-6890000000-653518df88eff5cc899f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 20V, Positive-QTOF	splash10-06r6-9210000000-ac6a106492ccc4ee9249	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Alanine 40V, Positive-QTOF	splash10-0btc-9000000000-00bb63ab3f5f8eb63c1a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB098217

KNApSAcK ID

Not Available

Chemspider ID

14625127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14878381

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

Gopaul DN, Meyer SL, Degano M, Sacchettini JC, Schramm VL: Inosine-uridine nucleoside hydrolase from Crithidia fasciculata. Genetic characterization, crystallization, and identification of histidine 241 as a catalytic site residue. Biochemistry. 1996 May 14;35(19):5963-70. [PubMed:8634237 ]
Binder L, Gertler A, Elberg G, Guy R, Vogel T: Site-directed mutations of human growth hormone that selectively modify its lactogenic activity and binding properties. Mol Endocrinol. 1990 Jul;4(7):1060-8. [PubMed:2178223 ]

Showing metabocard for Methionyl-Alanine (HMDB0028966)

MOL for HMDB0028966 (Methionyl-Alanine)

3D MOL for HMDB0028966 (Methionyl-Alanine)

3D SDF for HMDB0028966 (Methionyl-Alanine)

3D-SDF for HMDB0028966 (Methionyl-Alanine)

PDB for HMDB0028966 (Methionyl-Alanine)

3D PDB for HMDB0028966 (Methionyl-Alanine)

SMILES for HMDB0028966 (Methionyl-Alanine)

INCHI for HMDB0028966 (Methionyl-Alanine)

Structure for HMDB0028966 (Methionyl-Alanine)

3D Structure for HMDB0028966 (Methionyl-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra