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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:08 UTC

Update Date

2021-09-14 15:46:17 UTC

HMDB ID

HMDB0028693

Secondary Accession Numbers

HMDB28693

Metabolite Identification

Common Name

Alanylmethionine

Description

Alanylmethionine, also known as AM or L-ala-L-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. Alanylmethionine 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 alanylmethionine a potential biomarker for the consumption of these foods. Alanylmethionine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Alanylmethionine.

Structure

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

HMDB0028693
     RDKit          3D
Alanylmethionine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.9649    1.9792    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.8257    0.3562 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.4958    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.1490    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.7516    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7978   -0.0171    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.2315   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.0975   -1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.5279   -1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8510    0.2722   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.1004   -2.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -1.6127    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.5967    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.4350    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.6406    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    1.4122    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.6395    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2751   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.9382    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.6907   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.9146    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.4533   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    0.6857    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.6230   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.5625   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.1330    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.2075   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -0.0116   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.7667   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.5559    2.8328 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
  5 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  6
  6 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1652304062013202D          

 14 13  0  0  0  0            999 V2000
 2502.4349 2502.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.4349 2501.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1560 2501.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8710 2501.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1560 2500.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.4411 2499.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8710 2499.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7201 2502.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0053 2502.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2905 2502.7464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5713 2502.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1498 2502.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8648 2502.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1498 2503.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028693

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
FSHURBQASBLAPO-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.600415094100388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.72828458936582

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.735474284109074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.80437848897365

> <JCHEM_PKA_STRONGEST_BASIC>
8.388623163124928

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
54.88340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028693
     RDKit          3D
Alanylmethionine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.9649    1.9792    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.8257    0.3562 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.4958    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.1490    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.7516    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7978   -0.0171    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.2315   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.0975   -1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.5279   -1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8510    0.2722   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.1004   -2.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -1.6127    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.5967    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.4350    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.6406    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    1.4122    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.6395    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2751   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.9382    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.6907   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.9146    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.4533   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    0.6857    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.6230   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.5625   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.1330    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.2075   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -0.0116   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.7667   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.5559    2.8328 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
  5 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  6
  6 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  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    4671.2124671.025   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4671.2124669.484   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4672.5584668.738   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4673.8934669.507   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4672.5584667.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4671.2234666.425   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4673.8934666.425   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4669.8784671.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4668.5434671.025   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0    4667.2094671.793   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0    4665.8664671.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4672.5464671.793   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4673.8814671.025   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4672.5464673.334   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028693
HETATM    1  C1  UNL     1       3.965   1.979   1.724  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.200   0.826   0.356  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.939  -0.496   0.463  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.622   0.149   0.224  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.431  -0.752   0.246  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.798  -0.017   0.000  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.598  -0.232  -1.149  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.218  -1.097  -1.985  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.854   0.528  -1.388  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.851   0.272  -0.279  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.452   0.100  -2.630  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.319  -1.613   1.435  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.751  -1.597   2.091  1.00  0.00           O  
HETATM   14  O3  UNL     1       1.337  -2.435   1.856  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.833   2.641   1.792  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.782   1.412   2.677  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.077   2.640   1.556  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.221  -1.275  -0.247  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.011  -0.938   1.488  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.662   0.691  -0.762  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.473   0.915   1.018  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.551  -1.453  -0.630  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.096   0.686   0.689  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.655   1.623  -1.456  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.518  -0.562  -0.547  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.314   0.133   0.677  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.465   1.208  -0.178  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.484  -0.012  -2.561  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.984  -0.767  -2.984  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.614  -2.556   2.833  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   12   22
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   28   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0028693
     RDKit          3D
Alanylmethionine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.9649    1.9792    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.8257    0.3562 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.4958    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.1490    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.7516    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7978   -0.0171    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.2315   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.0975   -1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.5279   -1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8510    0.2722   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.1004   -2.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -1.6127    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.5967    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.4350    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.6406    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    1.4122    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.6395    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2751   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.9382    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.6907   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.9146    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.4533   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    0.6857    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.6230   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.5625   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.1330    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.2075   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -0.0116   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.7667   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.5559    2.8328 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
  5 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  6
  6 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 10 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
AM	ChEBI
L-Ala-L-met	ChEBI
Copoly(alanine, methionine)	HMDB
Poly(ala, met)	HMDB
Copoly(L-alanine, L-methionine)	HMDB
a-m Dipeptide	HMDB
AM dipeptide	HMDB
Ala-met	HMDB
Alanine methionine dipeptide	HMDB
Alanine-methionine dipeptide	HMDB
Alanyl-methionine	HMDB
L-Alanyl-L-methionine	HMDB
N-Alanylmethionine	HMDB
N-L-Alanyl-L-methionine	HMDB
L-Alanyl-L-methionine hemihydrate	MeSH
Alanylmethionine	ChEBI

Chemical Formula

C₈H₁₆N₂O₃S

Average Molecular Weight

220.29

Monoisotopic Molecular Weight

220.088163557

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

14486-05-6

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

InChI Key

FSHURBQASBLAPO-WDSKDSINSA-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

dipeptide (CHEBI:73806 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028693)

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	-2.73	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	8.39	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	54.88 m³·mol⁻¹	ChemAxon
Polarizability	22.6 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]+	152.944	30932474
DeepCCS	[M-H]-	150.586	30932474
DeepCCS	[M-2H]-	183.484	30932474
DeepCCS	[M+Na]+	159.037	30932474

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.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	10.148 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	244.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	886.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	255.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	261.8 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	309.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	576.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	679.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	189.0 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	803.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	464.0 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	161.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylmethionine	CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O	2952.1	Standard polar	33892256
Alanylmethionine	CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O	1887.7	Standard non polar	33892256
Alanylmethionine	CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O	1967.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C	1910.4	Semi standard non polar	33892256
Alanylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O	1946.2	Semi standard non polar	33892256
Alanylmethionine,1TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C	1881.7	Semi standard non polar	33892256
Alanylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1995.2	Semi standard non polar	33892256
Alanylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1938.6	Standard non polar	33892256
Alanylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2736.0	Standard polar	33892256
Alanylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1886.9	Semi standard non polar	33892256
Alanylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1966.0	Standard non polar	33892256
Alanylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	3030.7	Standard polar	33892256
Alanylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1946.1	Semi standard non polar	33892256
Alanylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1986.5	Standard non polar	33892256
Alanylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2679.1	Standard polar	33892256
Alanylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2099.5	Semi standard non polar	33892256
Alanylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2034.6	Standard non polar	33892256
Alanylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2926.3	Standard polar	33892256
Alanylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1957.8	Semi standard non polar	33892256
Alanylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2042.1	Standard non polar	33892256
Alanylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2337.9	Standard polar	33892256
Alanylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2106.8	Semi standard non polar	33892256
Alanylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.9	Standard non polar	33892256
Alanylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2500.8	Standard polar	33892256
Alanylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2085.5	Semi standard non polar	33892256
Alanylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2133.4	Standard non polar	33892256
Alanylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.0	Standard polar	33892256
Alanylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2133.9	Semi standard non polar	33892256
Alanylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2196.1	Standard non polar	33892256
Alanylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.1	Standard polar	33892256
Alanylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C(C)(C)C	2163.4	Semi standard non polar	33892256
Alanylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O	2199.5	Semi standard non polar	33892256
Alanylmethionine,1TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2131.1	Semi standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2463.2	Semi standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2377.6	Standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2777.5	Standard polar	33892256
Alanylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2372.9	Semi standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2381.5	Standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	3027.8	Standard polar	33892256
Alanylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2437.2	Semi standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2401.4	Standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2756.1	Standard polar	33892256
Alanylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2586.5	Semi standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2461.5	Standard non polar	33892256
Alanylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2899.4	Standard polar	33892256
Alanylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.6	Semi standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2628.9	Standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.0	Standard polar	33892256
Alanylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](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	2846.5	Semi standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](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	2689.4	Standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](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	2718.4	Standard polar	33892256
Alanylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.6	Semi standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2703.9	Standard non polar	33892256
Alanylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.4	Standard polar	33892256
Alanylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.0	Semi standard non polar	33892256
Alanylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.5	Standard non polar	33892256
Alanylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2644.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylmethionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylmethionine 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 - Alanylmethionine 10V, Positive-QTOF	splash10-00di-5490000000-e00f3ef771f63e05ecef	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 20V, Positive-QTOF	splash10-0006-9300000000-7b226b6eb500a464f995	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 40V, Positive-QTOF	splash10-0udl-9400000000-2510f81b9d55632c8510	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 10V, Negative-QTOF	splash10-00kb-6490000000-f643ee62593c9164aa79	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 20V, Negative-QTOF	splash10-0002-9210000000-3e077a7a3d71225b63ab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-bd5de0fa88a1f8aaa040	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 10V, Positive-QTOF	splash10-0uk9-0940000000-0ab79f29995233a35dc3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 20V, Positive-QTOF	splash10-0udi-1900000000-1cdc7eafe64b7f27fc4d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 40V, Positive-QTOF	splash10-03dl-9000000000-0bd4e4bb3624e597de84	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 10V, Negative-QTOF	splash10-014i-0090000000-dbcaedfb5db51c2c3b34	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 20V, Negative-QTOF	splash10-0002-9100000000-5c7806f726c452188ad0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111752

KNApSAcK ID

Not Available

Chemspider ID

77335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85744

PDB ID

Not Available

ChEBI ID

73806

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

Drew SW, Demain AL: Stimulation of cephalosporin production by methionine peptides in a mutant blocked in reverse transsulfuration. J Antibiot (Tokyo). 1975 Nov;28(11):889-95. [PubMed:1238384 ]

Showing metabocard for Alanylmethionine (HMDB0028693)

MOL for HMDB0028693 (Alanylmethionine)

3D MOL for HMDB0028693 (Alanylmethionine)

3D SDF for HMDB0028693 (Alanylmethionine)

3D-SDF for HMDB0028693 (Alanylmethionine)

PDB for HMDB0028693 (Alanylmethionine)

3D PDB for HMDB0028693 (Alanylmethionine)

SMILES for HMDB0028693 (Alanylmethionine)

INCHI for HMDB0028693 (Alanylmethionine)

Structure for HMDB0028693 (Alanylmethionine)

3D Structure for HMDB0028693 (Alanylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra