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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:11 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028968

Secondary Accession Numbers

HMDB28968

Metabolite Identification

Common Name

Methionyl-Asparagine

Description

Methionyl-Asparagine is a dipeptide composed of methionine and asparagine. 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

HMDB0028968
     RDKit          3D
Methionyl-Asparagine
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0620    0.7548   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.1723   -0.1044 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.1146    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    0.0881    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1867   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    1.2654   -1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.2652   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.3358    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.5808   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.6618   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.4512    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.4521    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -0.2579   -0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.3356    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.9765   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -2.3023    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.8009    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    1.6030    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.3772   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -0.0585    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.0752    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.3118    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    1.0389    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7185    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7673   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.1710   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.1799   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.2838    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.6475   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.5216    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.4426   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -0.1888   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.0262    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.4276    0.6275 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
 11 12  1  0
 12 13  2  3
 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
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
M  END


  Mrv1652304032018462D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  4  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028968

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
JMEWFDUAFKVAAT-UHFFFAOYSA-N

> <FORMULA>
C9H17N3O4S

> <MOLECULAR_WEIGHT>
263.314

> <EXACT_MASS>
263.093976737

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.363034134435168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-5.408870992719219

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.438349506124084

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5745694006339077

> <JCHEM_PKA_STRONGEST_BASIC>
12.800635408686803

> <JCHEM_POLAR_SURFACE_AREA>
139.99

> <JCHEM_REFRACTIVITY>
74.1993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028968
     RDKit          3D
Methionyl-Asparagine
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0620    0.7548   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.1723   -0.1044 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.1146    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    0.0881    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1867   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    1.2654   -1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.2652   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.3358    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.5808   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.6618   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.4512    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.4521    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -0.2579   -0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.3356    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.9765   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -2.3023    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.8009    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    1.6030    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.3772   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -0.0585    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.0752    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.3118    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    1.0389    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7185    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7673   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.1710   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.1799   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.2838    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.6475   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.5216    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.4426   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -0.1888   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.0262    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.4276    0.6275 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
 11 12  1  0
 12 13  2  3
 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
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.932   7.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      14.932   8.621   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
CONECT    1   17                                                            
CONECT    2    3    5                                                       
CONECT    3    2   17                                                       
CONECT    4    6    7                                                       
CONECT    5    2    8   10                                                  
CONECT    6    4    9   12                                                  
CONECT    7    4   11   13                                                  
CONECT    8    5   12   14                                                  
CONECT    9    6   15   16                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    6    8                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    1    3                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028968
HETATM    1  C1  UNL     1       6.062   0.755  -0.125  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.298   1.172  -0.104  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.412  -0.115   0.745  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.937   0.088   0.844  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.238   0.187  -0.479  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.688   1.265  -1.299  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.245   0.265  -0.312  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.714   1.336   0.417  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.045  -0.581  -0.797  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.478  -0.662  -0.737  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.106   0.451   0.025  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.580   0.452   0.078  1.00  0.00           C  
HETATM   13  N3  UNL     1      -5.348  -0.258  -0.655  1.00  0.00           N  
HETATM   14  O2  UNL     1      -5.140   1.336   1.038  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.848  -1.976  -0.102  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.031  -2.302   0.025  1.00  0.00           O  
HETATM   17  O4  UNL     1      -1.838  -2.801   0.331  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.709   1.603   0.102  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.378   0.377  -1.137  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.295  -0.058   0.582  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.566  -1.075   0.168  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.865  -0.312   1.737  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.758   1.039   1.389  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.478  -0.719   1.450  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.448  -0.767  -1.033  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.234   1.171  -2.233  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.386   2.180  -0.905  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.573   2.284   0.060  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.869  -0.647  -1.773  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.754   0.522   1.075  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.837   1.443  -0.451  1.00  0.00           H  
HETATM   32  H15 UNL     1      -6.372  -0.189  -0.545  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.025   1.026   1.995  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.948  -2.428   0.628  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    9    9
CONECT    8   28
CONECT    9   10
CONECT   10   11   15   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   13   32
CONECT   14   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0028968
     RDKit          3D
Methionyl-Asparagine
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0620    0.7548   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.1723   -0.1044 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.1146    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    0.0881    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1867   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    1.2654   -1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.2652   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.3358    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.5808   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.6618   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.4512    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.4521    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -0.2579   -0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.3356    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.9765   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -2.3023    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.8009    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    1.6030    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.3772   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -0.0585    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.0752    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.3118    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    1.0389    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7185    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7673   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.1710   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.1799   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.2838    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.6475   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.5216    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.4426   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -0.1888   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.0262    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.4276    0.6275 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
 11 12  1  0
 12 13  2  3
 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
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-asparagine	HMDB
m-N Dipeptide	HMDB
Met-asn	HMDB
Methionine asparagine dipeptide	HMDB
Methionine-asparagine dipeptide	HMDB
Methionylasparagine	HMDB
MN Dipeptide	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid	HMDB

Chemical Formula

C₉H₁₇N₃O₄S

Average Molecular Weight

263.314

Monoisotopic Molecular Weight

263.093976737

IUPAC Name

2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

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	-4.18	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.2 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-5.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	74.2 m³·mol⁻¹	ChemAxon
Polarizability	26.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.223	31661259
DarkChem	[M-H]-	155.488	31661259
DeepCCS	[M+H]+	156.508	30932474
DeepCCS	[M-H]-	154.075	30932474
DeepCCS	[M-2H]-	188.476	30932474
DeepCCS	[M+Na]+	164.589	30932474
AllCCS	[M+H]+	157.7	32859911
AllCCS	[M+H-H2O]+	154.7	32859911
AllCCS	[M+NH4]+	160.5	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	157.3	32859911
AllCCS	[M+HCOO]-	158.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Asparagine	CSCCC(N)C(O)=NC(CC(O)=N)C(O)=O	3633.6	Standard polar	33892256
Methionyl-Asparagine	CSCCC(N)C(O)=NC(CC(O)=N)C(O)=O	2267.8	Standard non polar	33892256
Methionyl-Asparagine	CSCCC(N)C(O)=NC(CC(O)=N)C(O)=O	2602.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Asparagine,1TMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O)C(=O)O)O[Si](C)(C)C	2475.8	Semi standard non polar	33892256
Methionyl-Asparagine,1TMS,isomer #2	CSCCC(N)C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O	2508.3	Semi standard non polar	33892256
Methionyl-Asparagine,1TMS,isomer #3	CSCCC(N)C(O)=NC(CC(=N)O)C(=O)O[Si](C)(C)C	2460.7	Semi standard non polar	33892256
Methionyl-Asparagine,1TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N)O)C(=O)O	2545.2	Semi standard non polar	33892256
Methionyl-Asparagine,1TMS,isomer #5	CSCCC(N)C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O	2526.5	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2457.7	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #10	CSCCC(C(O)=NC(CC(=N)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2632.0	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #11	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O	2556.6	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #2	CSCCC(N)C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2425.4	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N)O)C(=O)O)O[Si](C)(C)C	2490.6	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #4	CSCCC(N)C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2445.5	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #5	CSCCC(N)C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2450.3	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O	2530.1	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #7	CSCCC(N)C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2417.9	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #8	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N)O)C(=O)O[Si](C)(C)C	2501.5	Semi standard non polar	33892256
Methionyl-Asparagine,2TMS,isomer #9	CSCCC(N)C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2473.5	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2412.9	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #10	CSCCC(C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2617.3	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #11	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2462.8	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #12	CSCCC(C(O)=NC(CC(=N)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2593.5	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #13	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.6	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #14	CSCCC(C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2641.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2465.8	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #3	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2399.4	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2442.5	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #5	CSCCC(N)C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2418.9	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #6	CSCCC(C(=NC(CC(=N)O)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2599.4	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2480.0	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #8	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2493.3	Semi standard non polar	33892256
Methionyl-Asparagine,3TMS,isomer #9	CSCCC(N)C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.5	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2431.6	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2392.1	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #10	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2600.9	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #10	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2498.7	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #11	CSCCC(C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2638.9	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #11	CSCCC(C(O)=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2457.3	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #2	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2342.2	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #2	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2335.4	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #3	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2619.8	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #3	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2470.4	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2414.7	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2353.9	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #5	CSCCC(C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2562.5	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #5	CSCCC(C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2448.3	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2431.2	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2328.5	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #7	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2633.5	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #7	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2416.3	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #8	CSCCC(C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2608.5	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #8	CSCCC(C(O)=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2510.4	Standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #9	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.8	Semi standard non polar	33892256
Methionyl-Asparagine,4TMS,isomer #9	CSCCC(N[Si](C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2386.1	Standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #1	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2553.0	Semi standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #1	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2511.1	Standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2398.2	Semi standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2379.6	Standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #3	CSCCC(C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2589.3	Semi standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #3	CSCCC(C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2448.7	Standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #4	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2603.1	Semi standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #4	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2438.0	Standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #5	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2572.4	Semi standard non polar	33892256
Methionyl-Asparagine,5TMS,isomer #5	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2499.7	Standard non polar	33892256
Methionyl-Asparagine,6TMS,isomer #1	CSCCC(C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2537.7	Semi standard non polar	33892256
Methionyl-Asparagine,6TMS,isomer #1	CSCCC(C(=NC(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2490.8	Standard non polar	33892256
Methionyl-Asparagine,1TBDMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2695.4	Semi standard non polar	33892256
Methionyl-Asparagine,1TBDMS,isomer #2	CSCCC(N)C(O)=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O	2703.4	Semi standard non polar	33892256
Methionyl-Asparagine,1TBDMS,isomer #3	CSCCC(N)C(O)=NC(CC(=N)O)C(=O)O[Si](C)(C)C(C)(C)C	2673.6	Semi standard non polar	33892256
Methionyl-Asparagine,1TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N)O)C(=O)O	2729.3	Semi standard non polar	33892256
Methionyl-Asparagine,1TBDMS,isomer #5	CSCCC(N)C(O)=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O	2681.5	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2902.7	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #10	CSCCC(C(O)=NC(CC(=N)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.3	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #11	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O	2922.9	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #2	CSCCC(N)C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2855.4	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2900.3	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #4	CSCCC(N)C(=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2861.0	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #5	CSCCC(N)C(O)=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2870.7	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O	2947.7	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #7	CSCCC(N)C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2846.6	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #8	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N)O)C(=O)O[Si](C)(C)C(C)(C)C	2907.9	Semi standard non polar	33892256
Methionyl-Asparagine,2TBDMS,isomer #9	CSCCC(N)C(O)=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2864.9	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #1	CSCCC(N)C(=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3070.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #10	CSCCC(C(O)=NC(CC(=N)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	3239.5	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #11	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3107.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #12	CSCCC(C(O)=NC(CC(=N)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	3207.9	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #13	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3125.4	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #14	CSCCC(C(O)=NC(CC(O)=N[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	3208.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3107.8	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #3	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3060.8	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3070.7	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #5	CSCCC(N)C(=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3052.4	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #6	CSCCC(C(=NC(CC(=N)O)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	3226.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3083.1	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #8	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.3	Semi standard non polar	33892256
Methionyl-Asparagine,3TBDMS,isomer #9	CSCCC(N)C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3069.4	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3236.4	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3049.1	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #10	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)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	3430.5	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #10	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)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	3080.9	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #11	CSCCC(C(O)=NC(CC(O)=N[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	3429.8	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #11	CSCCC(C(O)=NC(CC(O)=N[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	3118.4	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #2	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3217.4	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #2	CSCCC(N)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2964.6	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #3	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C(C)(C)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	3453.2	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #3	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C(C)(C)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	3110.9	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3245.3	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2923.4	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #5	CSCCC(C(=NC(CC(=N)O)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	3406.1	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #5	CSCCC(C(=NC(CC(=N)O)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	3129.1	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3237.3	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(O)=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2947.2	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #7	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C(C)(C)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	3437.8	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #7	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C(C)(C)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	3003.5	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #8	CSCCC(C(O)=NC(CC(=N)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	3436.9	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #8	CSCCC(C(O)=NC(CC(=N)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	3196.6	Standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #9	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3279.0	Semi standard non polar	33892256
Methionyl-Asparagine,4TBDMS,isomer #9	CSCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3024.7	Standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #1	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C(C)(C)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	3599.0	Semi standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #1	CSCCC(C(=NC(CC(=N)O[Si](C)(C)C(C)(C)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	3282.7	Standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3343.0	Semi standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3099.9	Standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #3	CSCCC(C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	3635.2	Semi standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #3	CSCCC(C(=NC(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	3139.7	Standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #4	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C(C)(C)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	3617.8	Semi standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #4	CSCCC(C(=NC(CC(O)=N[Si](C)(C)C(C)(C)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	3188.5	Standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #5	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)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	3625.0	Semi standard non polar	33892256
Methionyl-Asparagine,5TBDMS,isomer #5	CSCCC(C(O)=NC(CC(=N[Si](C)(C)C(C)(C)C)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	3259.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-9430000000-989622aae6405b4442fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Asparagine GC-MS (1 TMS) - 70eV, Positive	splash10-0fl9-9431000000-62c025190eded9693beb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Asparagine 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-Asparagine 10V, Positive-QTOF	splash10-0f6t-0390000000-662320a62287c8212ba4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 20V, Positive-QTOF	splash10-0udr-8950000000-64b8502ba137203875a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 40V, Positive-QTOF	splash10-0r0c-9100000000-484d16141fb8946f2a1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 10V, Negative-QTOF	splash10-01ot-4090000000-987429edb03a5863e165	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 20V, Negative-QTOF	splash10-0002-9120000000-a081bae9cf83aec13b3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 40V, Negative-QTOF	splash10-0005-9100000000-c651641648bbb18d4636	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 10V, Positive-QTOF	splash10-03di-0390000000-c1f306fcc47612eabc51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 20V, Positive-QTOF	splash10-03di-2790000000-f0da13c0d1a58b51b367	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 40V, Positive-QTOF	splash10-08fr-9200000000-2393874aed8945de5527	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 10V, Negative-QTOF	splash10-01ox-0190000000-259d68f578b2995e5f9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 20V, Negative-QTOF	splash10-03e9-2900000000-3b214b6a0457242e4f5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Asparagine 40V, Negative-QTOF	splash10-0006-9000000000-3bd5ee27f6a956edc536	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098218

KNApSAcK ID

Not Available

Chemspider ID

295490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

333467

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-Asparagine (HMDB0028968)

MOL for HMDB0028968 (Methionyl-Asparagine)

3D MOL for HMDB0028968 (Methionyl-Asparagine)

3D SDF for HMDB0028968 (Methionyl-Asparagine)

3D-SDF for HMDB0028968 (Methionyl-Asparagine)

PDB for HMDB0028968 (Methionyl-Asparagine)

3D PDB for HMDB0028968 (Methionyl-Asparagine)

SMILES for HMDB0028968 (Methionyl-Asparagine)

INCHI for HMDB0028968 (Methionyl-Asparagine)

Structure for HMDB0028968 (Methionyl-Asparagine)

3D Structure for HMDB0028968 (Methionyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra