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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:12 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028969

Secondary Accession Numbers

HMDB28969

Metabolite Identification

Common Name

Methionyl-Aspartate

Description

Methionyl-Aspartate is a dipeptide composed of methionine and aspartate. 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

HMDB0028969
     RDKit          3D
Methionyl-Aspartate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.4430    0.5133    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -1.2378    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.8853   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.4171   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.0437   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.5617   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.4180   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.0905   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0416    0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.4396    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.7645    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.3295   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.1050    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.9246   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.2481    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.4514    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.7722    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.7173    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    1.1415    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.8791   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -3.0102   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.7318   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.9218   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.8354    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.5625    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5706   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.4904   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.4996    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    1.0539   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.4424   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4011    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851    1.0358   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.6259    2.1279 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1652304062014012D          

 17 16  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028969

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)

> <INCHI_KEY>
QTZXSYBVOSXBEJ-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5S

> <MOLECULAR_WEIGHT>
264.299

> <EXACT_MASS>
264.077992322

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.711095322894057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-3.477194609170439

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.116687417459732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4316885593865325

> <JCHEM_PKA_STRONGEST_BASIC>
8.416070211843572

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
60.91880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028969
     RDKit          3D
Methionyl-Aspartate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.4430    0.5133    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -1.2378    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.8853   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.4171   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.0437   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.5617   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.4180   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.0905   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0416    0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.4396    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.7645    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.3295   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.1050    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.9246   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.2481    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.4514    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.7722    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.7173    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    1.1415    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.8791   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -3.0102   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.7318   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.9218   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.8354    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.5625    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5706   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.4904   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.4996    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    1.0539   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.4424   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4011    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851    1.0358   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.6259    2.1279 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  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  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.241   6.105   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.908   7.645   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      19.909   5.335   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.907   3.795   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.241   3.025   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.574   3.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028969
HETATM    1  C1  UNL     1       4.443   0.513   0.820  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.106  -1.238   0.997  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.180  -1.885  -0.381  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.780  -1.417  -0.525  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.580   0.044  -0.722  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.215   0.562  -1.900  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.132   0.418  -0.772  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.231   1.091  -1.780  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.772   0.042   0.247  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.162   0.440   0.129  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.071  -0.765   0.134  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.470  -0.329  -0.030  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.438  -1.105   0.255  1.00  0.00           O  
HETATM   14  O3  UNL     1      -4.851   0.925  -0.500  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.418   1.248   1.377  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.522   1.451   2.238  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.666   1.772   1.566  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.510   0.717   1.130  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.839   1.141   1.520  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.395   0.879  -0.224  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.154  -3.010  -0.271  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.760  -1.732  -1.344  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.368  -1.922  -1.449  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.135  -1.835   0.295  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.957   0.562   0.206  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.475   1.571  -1.820  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.618   0.490  -2.754  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.469  -0.500   1.056  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.384   1.054  -0.736  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.830  -1.442  -0.735  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.931  -1.401   1.042  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.685   1.036  -1.068  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.748   2.626   2.128  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    7   25
CONECT    6   26   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   15   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0028969
     RDKit          3D
Methionyl-Aspartate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.4430    0.5133    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -1.2378    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.8853   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.4171   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.0437   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.5617   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.4180   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.0905   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0416    0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.4396    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.7645    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.3295   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.1050    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.9246   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.2481    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.4514    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.7722    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.7173    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    1.1415    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.8791   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -3.0102   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.7318   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.9218   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.8354    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.5625    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5706   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.4904   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.4996    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    1.0539   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.4424   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4011    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851    1.0358   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.6259    2.1279 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methionyl-aspartic acid	Generator
L-Methionyl-L-aspartate	HMDB
m-D Dipeptide	HMDB
MD Dipeptide	HMDB
Met-asp	HMDB
Methionine aspartate dipeptide	HMDB
Methionine-aspartate dipeptide	HMDB
Methionylaspartate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}butanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}butanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}butanedioic acid	HMDB

Chemical Formula

C₉H₁₆N₂O₅S

Average Molecular Weight

264.299

Monoisotopic Molecular Weight

264.077992322

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028969)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.4 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	60.92 m³·mol⁻¹	ChemAxon
Polarizability	25.71 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]+	160.094	31661259
DarkChem	[M-H]-	155.496	31661259
DeepCCS	[M+H]+	155.2	30932474
DeepCCS	[M-H]-	152.356	30932474
DeepCCS	[M-2H]-	187.307	30932474
DeepCCS	[M+Na]+	163.464	30932474
AllCCS	[M+H]+	157.8	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	160.6	32859911
AllCCS	[M+Na]+	161.4	32859911
AllCCS	[M-H]-	156.1	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.74 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	369.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	678.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	49.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	278.0 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	285.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	800.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	98.5 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	825.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	484.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	505.4 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	327.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Aspartate	CSCCC(N)C(=O)NC(CC(O)=O)C(O)=O	3517.1	Standard polar	33892256
Methionyl-Aspartate	CSCCC(N)C(=O)NC(CC(O)=O)C(O)=O	2108.6	Standard non polar	33892256
Methionyl-Aspartate	CSCCC(N)C(=O)NC(CC(O)=O)C(O)=O	2485.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Aspartate,1TMS,isomer #1	CSCCC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2307.0	Semi standard non polar	33892256
Methionyl-Aspartate,1TMS,isomer #2	CSCCC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2296.8	Semi standard non polar	33892256
Methionyl-Aspartate,1TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2344.7	Semi standard non polar	33892256
Methionyl-Aspartate,1TMS,isomer #4	CSCCC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2320.8	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #1	CSCCC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2305.9	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2364.9	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #3	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2307.6	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2366.2	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #5	CSCCC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2313.7	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #6	CSCCC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2481.3	Semi standard non polar	33892256
Methionyl-Aspartate,2TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2393.4	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2343.7	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.1	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2277.9	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.1	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #3	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2490.8	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #3	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2411.5	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2349.7	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2386.1	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #5	CSCCC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2501.4	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #5	CSCCC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.7	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2364.8	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2359.6	Standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #7	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.1	Semi standard non polar	33892256
Methionyl-Aspartate,3TMS,isomer #7	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2436.8	Standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #1	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2437.1	Semi standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #1	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2449.5	Standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2325.8	Semi standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2417.3	Standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #3	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2488.2	Semi standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #3	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2506.2	Standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #4	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2515.9	Semi standard non polar	33892256
Methionyl-Aspartate,4TMS,isomer #4	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2484.3	Standard non polar	33892256
Methionyl-Aspartate,5TMS,isomer #1	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2483.4	Semi standard non polar	33892256
Methionyl-Aspartate,5TMS,isomer #1	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2539.0	Standard non polar	33892256
Methionyl-Aspartate,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2563.5	Semi standard non polar	33892256
Methionyl-Aspartate,1TBDMS,isomer #2	CSCCC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2557.1	Semi standard non polar	33892256
Methionyl-Aspartate,1TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2578.2	Semi standard non polar	33892256
Methionyl-Aspartate,1TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2559.1	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #1	CSCCC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2803.4	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2846.2	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2795.7	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2848.7	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #5	CSCCC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #6	CSCCC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.4	Semi standard non polar	33892256
Methionyl-Aspartate,2TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2842.8	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3042.9	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2878.9	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.2	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.9	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #3	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.3	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #3	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.8	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3070.4	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2900.3	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #5	CSCCC(C(=O)NC(CC(=O)O)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	3181.6	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #5	CSCCC(C(=O)NC(CC(=O)O)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	2919.8	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.1	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.2	Standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CC(=O)O)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	3173.6	Semi standard non polar	33892256
Methionyl-Aspartate,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CC(=O)O)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	2935.1	Standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #1	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)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	3373.8	Semi standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #1	CSCCC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)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	3117.4	Standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.6	Semi standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.9	Standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)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	3406.7	Semi standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)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	3152.4	Standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.6	Semi standard non polar	33892256
Methionyl-Aspartate,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3144.3	Standard non polar	33892256
Methionyl-Aspartate,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.7	Semi standard non polar	33892256
Methionyl-Aspartate,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-9650000000-d0b3160b375bf0df24d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Aspartate GC-MS (2 TMS) - 70eV, Positive	splash10-0fgo-9334000000-1661f0c898a861e68235	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Aspartate 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-Aspartate 10V, Positive-QTOF	splash10-0fr2-0390000000-14773d5d343666568a62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 20V, Positive-QTOF	splash10-0f79-9840000000-5aa2c9098eba244a5628	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 40V, Positive-QTOF	splash10-0k9i-9100000000-c7b0d79a8662983f5b88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 10V, Negative-QTOF	splash10-01ot-4090000000-61d72532ce9dec256d0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 20V, Negative-QTOF	splash10-0002-9230000000-b15b76ac10410f41a8b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 40V, Negative-QTOF	splash10-0002-9200000000-4b0bacd6883c2e46bccb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 10V, Positive-QTOF	splash10-014i-0590000000-6206e46c2280ff4baaa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 20V, Positive-QTOF	splash10-0uyi-2920000000-595aa628d03048ecc496	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 40V, Positive-QTOF	splash10-08g0-9300000000-f606674564f93fedf7e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 10V, Negative-QTOF	splash10-01ot-0090000000-c73fc5e08948f8583aaf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 20V, Negative-QTOF	splash10-000i-9400000000-4ca56cbb03ad45ac653e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Aspartate 40V, Negative-QTOF	splash10-000j-9000000000-4e0bfecc5129c8908b2c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111990

KNApSAcK ID

Not Available

Chemspider ID

16354472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17900030

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 Methionyl-Aspartate (HMDB0028969)

MOL for HMDB0028969 (Methionyl-Aspartate)

3D MOL for HMDB0028969 (Methionyl-Aspartate)

3D SDF for HMDB0028969 (Methionyl-Aspartate)

3D-SDF for HMDB0028969 (Methionyl-Aspartate)

PDB for HMDB0028969 (Methionyl-Aspartate)

3D PDB for HMDB0028969 (Methionyl-Aspartate)

SMILES for HMDB0028969 (Methionyl-Aspartate)

INCHI for HMDB0028969 (Methionyl-Aspartate)

Structure for HMDB0028969 (Methionyl-Aspartate)

3D Structure for HMDB0028969 (Methionyl-Aspartate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra