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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:18 UTC

Update Date

2021-09-14 15:37:01 UTC

HMDB ID

HMDB0028739

Secondary Accession Numbers

HMDB28739

Metabolite Identification

Common Name

Asparaginyl-Proline

Description

Asparaginyl-Proline is a dipeptide composed of asparagine and proline. 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

HMDB0028739
     RDKit          3D
Asparaginyl-Proline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1520   -0.6037   -1.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3840   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -0.6097    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.1240   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.3130    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.2741    1.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.7237    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    1.8590    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.0176    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.3096   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.9945    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -0.8243    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.3662    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.5371   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.0740   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    2.0541   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.0935   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2877   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.0846   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.6373   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.6500    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.9532    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.8754    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.2676   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.8790    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -2.3460    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.8197   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.9696    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.7128   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.5845    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.5836    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END


  Mrv1652304062013272D          

 16 16  0  0  0  0            999 V2000
   -0.2726    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028739

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(N)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)

> <INCHI_KEY>
GADKFYNESXNRLC-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.2331

> <EXACT_MASS>
229.106255983

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.734035942373783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-4.555661058786309

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09445950031623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.500189558168981

> <JCHEM_PKA_STRONGEST_BASIC>
7.339584174840512

> <JCHEM_POLAR_SURFACE_AREA>
126.71999999999998

> <JCHEM_REFRACTIVITY>
53.3414

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028739
     RDKit          3D
Asparaginyl-Proline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1520   -0.6037   -1.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3840   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -0.6097    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.1240   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.3130    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.2741    1.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.7237    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    1.8590    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.0176    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.3096   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.9945    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -0.8243    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.3662    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.5371   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.0740   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    2.0541   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.0935   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2877   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.0846   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.6373   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.6500    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.9532    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.8754    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.2676   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.8790    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -2.3460    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.8197   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.9696    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.7128   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.5845    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.5836    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  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      -0.509   5.873   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.636   4.843   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.315   3.337   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.100   5.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.576   6.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.116   6.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.592   5.319   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.346   4.414   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.346   2.874   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.012   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.680   0.564   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.013   2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.681   2.874   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.347   0.564   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0028739
HETATM    1  N1  UNL     1       4.152  -0.604  -1.580  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.530  -0.384  -0.317  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.141  -0.610   0.771  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.127   0.124  -0.349  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.588   0.313   1.056  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.413   1.274   1.783  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.169   0.724   1.073  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.109   1.859   1.606  1.00  0.00           O  
HETATM    9  N3  UNL     1      -0.903  -0.018   0.560  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.791  -1.310  -0.068  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.128  -1.995   0.247  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.078  -0.824   0.079  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.289   0.366   0.568  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.569   1.537  -0.282  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.633   2.074  -0.908  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.841   2.054  -0.402  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.581  -1.093  -2.311  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.135  -0.288  -1.764  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.093   1.085  -0.882  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.549  -0.637  -0.872  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.676  -0.650   1.589  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.805   1.953   2.322  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.896   1.875   1.053  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.719  -1.268  -1.171  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.013  -1.879   0.439  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.093  -2.346   1.282  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.332  -2.820  -0.442  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.993  -0.970   0.679  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.393  -0.713  -0.977  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.656   0.585   1.609  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.317   2.584   0.310  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5   19   20
CONECT    5    6    7   21
CONECT    6   22   23
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0028739
     RDKit          3D
Asparaginyl-Proline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1520   -0.6037   -1.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3840   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -0.6097    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.1240   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.3130    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.2741    1.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.7237    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    1.8590    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.0176    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.3096   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.9945    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -0.8243    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.3662    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.5371   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.0740   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    2.0541   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.0935   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2877   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.0846   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.6373   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.6500    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.9532    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.8754    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.2676   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.8790    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -2.3460    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.8197   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.9696    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.7128   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.5845    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.5836    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-pro	HMDB
Asparagine proline dipeptide	HMDB
Asparagine-proline dipeptide	HMDB
Asparaginylproline	HMDB
L-Asparaginyl-L-proline	HMDB
N-p Dipeptide	HMDB
NP Dipeptide	HMDB
1-[2-Amino-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidine-2-carboxylate	HMDB
Asparaginyl-proline	MeSH

Chemical Formula

C₉H₁₅N₃O₄

Average Molecular Weight

229.2331

Monoisotopic Molecular Weight

229.106255983

IUPAC Name

1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC(N)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)

InChI Key

GADKFYNESXNRLC-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
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty amide
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Primary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028739)

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	-4.55	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	30.3 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.6	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	7.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.34 m³·mol⁻¹	ChemAxon
Polarizability	21.73 Å³	ChemAxon
Number of Rings	1	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]+	153.807	31661259
DarkChem	[M-H]-	146.277	31661259
DeepCCS	[M+H]+	149.992	30932474
DeepCCS	[M-H]-	147.183	30932474
DeepCCS	[M-2H]-	182.708	30932474
DeepCCS	[M+Na]+	158.246	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.5	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.	1.8 minutes	32390414
Predicted by Siyang on May 30, 2022	8.9065 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	391.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	421.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	62.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	246.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	906.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	550.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	41.3 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	693.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	737.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	638.4 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	365.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Proline	NC(CC(N)=O)C(=O)N1CCCC1C(O)=O	3012.2	Standard polar	33892256
Asparaginyl-Proline	NC(CC(N)=O)C(=O)N1CCCC1C(O)=O	2018.1	Standard non polar	33892256
Asparaginyl-Proline	NC(CC(N)=O)C(=O)N1CCCC1C(O)=O	2332.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Proline,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(N)=O	2238.0	Semi standard non polar	33892256
Asparaginyl-Proline,1TMS,isomer #2	C[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O	2323.8	Semi standard non polar	33892256
Asparaginyl-Proline,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O	2302.6	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2320.6	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2203.6	Standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2282.3	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2296.7	Standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2368.1	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2341.3	Standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #4	C[Si](C)(C)N(C(CC(N)=O)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2449.1	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #4	C[Si](C)(C)N(C(CC(N)=O)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2285.7	Standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CC(N)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2369.8	Semi standard non polar	33892256
Asparaginyl-Proline,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CC(N)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2361.0	Standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2343.2	Semi standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2375.1	Standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2456.2	Semi standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2330.4	Standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2348.8	Semi standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2401.3	Standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2411.0	Semi standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2434.9	Standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2488.9	Semi standard non polar	33892256
Asparaginyl-Proline,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2447.3	Standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2408.0	Semi standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2467.9	Standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2477.4	Semi standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2475.0	Standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2595.1	Semi standard non polar	33892256
Asparaginyl-Proline,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2551.9	Standard non polar	33892256
Asparaginyl-Proline,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2608.4	Semi standard non polar	33892256
Asparaginyl-Proline,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2575.7	Standard non polar	33892256
Asparaginyl-Proline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(N)=O	2505.1	Semi standard non polar	33892256
Asparaginyl-Proline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O	2572.2	Semi standard non polar	33892256
Asparaginyl-Proline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O	2575.8	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2804.2	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2609.5	Standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2781.6	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2701.3	Standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2877.6	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2725.3	Standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2888.9	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2702.6	Standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2859.1	Semi standard non polar	33892256
Asparaginyl-Proline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2779.4	Standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3044.4	Semi standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2912.5	Standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.6	Semi standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.8	Standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.1	Semi standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.9	Standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	3139.4	Semi standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	3020.4	Standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.5	Semi standard non polar	33892256
Asparaginyl-Proline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.7	Standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3306.2	Semi standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3175.5	Standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3352.8	Semi standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.7	Standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.5	Semi standard non polar	33892256
Asparaginyl-Proline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.6	Standard non polar	33892256
Asparaginyl-Proline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3627.6	Semi standard non polar	33892256
Asparaginyl-Proline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-201dabd3f8665f5de40e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Proline GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9610000000-b55e2548f79146688242	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Proline 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 - Asparaginyl-Proline 10V, Positive-QTOF	splash10-03e9-0390000000-31a0446d6dd845678932	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 20V, Positive-QTOF	splash10-02mj-9840000000-dda3f27b3540d84dc562	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 40V, Positive-QTOF	splash10-00rf-9000000000-e5567ec8d42457371f8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 10V, Negative-QTOF	splash10-0059-0590000000-1eb31d078c603ad45f79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 20V, Negative-QTOF	splash10-03dl-6930000000-3af7789868904a22fd0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 40V, Negative-QTOF	splash10-0006-9200000000-3596d6367934f262798a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 10V, Positive-QTOF	splash10-03yi-2590000000-82482b1dfe28c8b0d034	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 20V, Positive-QTOF	splash10-01ba-9620000000-167434df215b5a6c0e2c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 40V, Positive-QTOF	splash10-00di-9200000000-24a5dd1a818398d43edc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 10V, Negative-QTOF	splash10-01t9-0190000000-b263516d191aa510706b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 20V, Negative-QTOF	splash10-03di-6900000000-50de56667cd233139367	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Proline 40V, Negative-QTOF	splash10-03dm-9500000000-7b8d22aed9413af32eee	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111795

KNApSAcK ID

Not Available

Chemspider ID

14474284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14354813

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 Asparaginyl-Proline (HMDB0028739)

MOL for HMDB0028739 (Asparaginyl-Proline)

3D MOL for HMDB0028739 (Asparaginyl-Proline)

3D SDF for HMDB0028739 (Asparaginyl-Proline)

3D-SDF for HMDB0028739 (Asparaginyl-Proline)

PDB for HMDB0028739 (Asparaginyl-Proline)

3D PDB for HMDB0028739 (Asparaginyl-Proline)

SMILES for HMDB0028739 (Asparaginyl-Proline)

INCHI for HMDB0028739 (Asparaginyl-Proline)

Structure for HMDB0028739 (Asparaginyl-Proline)

3D Structure for HMDB0028739 (Asparaginyl-Proline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra