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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:21 UTC

Update Date

2021-09-14 15:46:10 UTC

HMDB ID

HMDB0029012

Secondary Accession Numbers

HMDB29012

Metabolite Identification

Common Name

Prolyl-Asparagine

Description

Prolyl-Asparagine is a dipeptide composed of proline 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

HMDB0029012
     RDKit          3D
Prolyl-Asparagine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0692    0.1478    1.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.2577    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.6074    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.7520   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.5413   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.6604    0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.2960    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.4485    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.2748   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.6454   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.1130    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.5443    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.5785    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.5635   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.3864   -1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.5947   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.4756    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -2.1257   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    1.7817    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.6799   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.4969   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.0644    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3336   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.6498    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.6531   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    0.0014    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.1696    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.6377   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2715    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.3050   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.7305   -3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 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


  Mrv1652304032018472D          

 16 16  0  0  0  0            999 V2000
    0.5974    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    2.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  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  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  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
M  END
> <DATABASE_ID>
HMDB0029012

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)CC(N=C(O)C1CCCN1)C(O)=O

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

> <INCHI_KEY>
JQOHKCDMINQZRV-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.2331

> <EXACT_MASS>
229.106255983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.1728282715506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-5.808824674353477

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.16890237957295

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.553428681153382

> <JCHEM_PKA_STRONGEST_BASIC>
12.93119321673226

> <JCHEM_POLAR_SURFACE_AREA>
126.00000000000001

> <JCHEM_REFRACTIVITY>
64.67760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029012
     RDKit          3D
Prolyl-Asparagine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0692    0.1478    1.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.2577    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.6074    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.7520   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.5413   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.6604    0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.2960    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.4485    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.2748   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.6454   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.1130    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.5443    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.5785    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.5635   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.3864   -1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.5947   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.4756    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -2.1257   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    1.7817    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.6799   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.4969   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.0644    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3336   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.6498    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.6531   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    0.0014    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.1696    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.6377   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2715    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.3050   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.7305   -3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 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                                 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       1.115   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.146   1.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.885   4.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.553   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.552   2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.886   1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.220  -2.104   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.221   0.206   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.392   4.048   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.886   0.206   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       8.887  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.220   2.516   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.553  -2.874   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.886  -2.874   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   11                                                       
CONECT    4    6    7                                                       
CONECT    5    2    8   11                                                  
CONECT    6    4    9   12                                                  
CONECT    7    4   10   13                                                  
CONECT    8    5   12   14                                                  
CONECT    9    6   15   16                                                  
CONECT   10    7                                                            
CONECT   11    3    5                                                       
CONECT   12    6    8                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0029012
HETATM    1  N1  UNL     1       4.069   0.148   1.644  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.491  -0.258   0.569  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.416  -1.607   0.295  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.918   0.752  -0.354  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.418   0.541  -0.528  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.785   0.660   0.746  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.431   0.296   0.933  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.962   0.449   2.203  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.290  -0.275  -0.131  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.514   0.645  -0.235  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.489  -0.113   0.641  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.206  -1.544   0.194  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.770  -1.578   0.216  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.933   1.564  -1.485  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.081   2.386  -1.099  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.423   1.595  -2.776  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.495  -0.476   2.341  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.136  -2.126  -0.215  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.063   1.782   0.016  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.364   0.680  -1.368  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.221  -0.497  -0.919  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.652  -0.064   3.017  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.788  -0.334  -1.113  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.303   1.650   0.153  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.847   0.653  -1.292  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.195   0.001   1.686  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.540   0.170   0.439  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.527  -1.638  -0.858  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.684  -2.272   0.874  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.390  -2.305  -0.429  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.775   0.730  -3.167  1.00  0.00           H  
CONECT    1    2    2   17
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   14   21
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   13   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0029012
     RDKit          3D
Prolyl-Asparagine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0692    0.1478    1.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.2577    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.6074    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.7520   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.5413   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.6604    0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.2960    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.4485    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.2748   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.6454   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.1130    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.5443    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.5785    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.5635   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.3864   -1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.5947   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.4756    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -2.1257   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    1.7817    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.6799   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.4969   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.0644    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3336   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.6498    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.6531   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    0.0014    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.1696    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.6377   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2715    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.3050   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.7305   -3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 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
L-Prolyl-L-asparagine	HMDB
p-N Dipeptide	HMDB
PN Dipeptide	HMDB
Pro-asn	HMDB
Proline asparagine dipeptide	HMDB
Proline-asparagine dipeptide	HMDB
Prolylasparagine	HMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB

Chemical Formula

C₉H₁₅N₃O₄

Average Molecular Weight

229.2331

Monoisotopic Molecular Weight

229.106255983

IUPAC Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=N)CC(N=C(O)C1CCCN1)C(O)=O

InChI Identifier

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

InChI Key

JQOHKCDMINQZRV-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Fatty amide
Fatty acyl
Fatty acid
Pyrrolidine
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-4.56	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.27 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-5.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	126 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.68 m³·mol⁻¹	ChemAxon
Polarizability	22.17 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]+	151.746	31661259
DarkChem	[M-H]-	147.728	31661259
DeepCCS	[M+H]+	145.908	30932474
DeepCCS	[M-H]-	142.184	30932474
DeepCCS	[M-2H]-	179.321	30932474
DeepCCS	[M+Na]+	154.859	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Asparagine	OC(=N)CC(N=C(O)C1CCCN1)C(O)=O	3200.6	Standard polar	33892256
Prolyl-Asparagine	OC(=N)CC(N=C(O)C1CCCN1)C(O)=O	2096.6	Standard non polar	33892256
Prolyl-Asparagine	OC(=N)CC(N=C(O)C1CCCN1)C(O)=O	2398.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Asparagine,1TMS,isomer #1	C[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1)C(=O)O	2372.5	Semi standard non polar	33892256
Prolyl-Asparagine,1TMS,isomer #2	C[Si](C)(C)OC(=NC(CC(=N)O)C(=O)O)C1CCCN1	2344.9	Semi standard non polar	33892256
Prolyl-Asparagine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O)C1CCCN1	2304.6	Semi standard non polar	33892256
Prolyl-Asparagine,1TMS,isomer #4	C[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1)C(=O)O	2362.0	Semi standard non polar	33892256
Prolyl-Asparagine,1TMS,isomer #5	C[Si](C)(C)N1CCCC1C(O)=NC(CC(=N)O)C(=O)O	2251.9	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #1	C[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O	2309.0	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #10	C[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O	2297.9	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #2	C[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C	2319.8	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #3	C[Si](C)(C)N=C(CC(N=C(O)C1CCCN1)C(=O)O)O[Si](C)(C)C	2282.9	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #4	C[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O	2292.4	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O[Si](C)(C)C)C1CCCN1	2282.3	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #6	C[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O	2315.2	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #7	C[Si](C)(C)OC(=NC(CC(=N)O)C(=O)O)C1CCCN1[Si](C)(C)C	2281.7	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #8	C[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C	2349.6	Semi standard non polar	33892256
Prolyl-Asparagine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O)C1CCCN1[Si](C)(C)C	2260.1	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C	2292.3	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2302.6	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O)O[Si](C)(C)C	2273.7	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O	2299.4	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)N=C(CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2283.6	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2292.9	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2272.2	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C	2317.0	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C	2260.8	Semi standard non polar	33892256
Prolyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O	2294.7	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2241.6	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2172.8	Standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2273.5	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2230.2	Standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2267.7	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2212.0	Standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2254.4	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2247.5	Standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.5	Semi standard non polar	33892256
Prolyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2176.1	Standard non polar	33892256
Prolyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2246.1	Semi standard non polar	33892256
Prolyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2221.7	Standard non polar	33892256
Prolyl-Asparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1)C(=O)O	2576.9	Semi standard non polar	33892256
Prolyl-Asparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC(CC(=N)O)C(=O)O)C1CCCN1	2557.9	Semi standard non polar	33892256
Prolyl-Asparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O)C1CCCN1	2529.4	Semi standard non polar	33892256
Prolyl-Asparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1)C(=O)O	2550.9	Semi standard non polar	33892256
Prolyl-Asparagine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCC1C(O)=NC(CC(=N)O)C(=O)O	2503.0	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O	2781.9	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2747.4	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2769.6	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O)C1CCCN1)C(=O)O)O[Si](C)(C)C(C)(C)C	2732.2	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2773.0	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1	2731.0	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O	2744.7	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CC(=N)O)C(=O)O)C1CCCN1[Si](C)(C)C(C)(C)C	2736.4	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2746.8	Semi standard non polar	33892256
Prolyl-Asparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C	2739.9	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2945.4	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2956.7	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O)O[Si](C)(C)C(C)(C)C	2927.7	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2979.8	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2898.7	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2978.3	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2945.9	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2889.3	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C	2918.2	Semi standard non polar	33892256
Prolyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2931.5	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3073.1	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2800.5	Standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3140.2	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.0	Standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3132.6	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2801.9	Standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[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	3126.9	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O)C1CCCN1[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	2931.3	Standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3114.2	Semi standard non polar	33892256
Prolyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2816.0	Standard non polar	33892256
Prolyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[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	3277.5	Semi standard non polar	33892256
Prolyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[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	2969.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9100000000-254ca778846ee465d4ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Asparagine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9120000000-e0d97fa751a6e396996c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-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 - Prolyl-Asparagine 10V, Positive-QTOF	splash10-03e9-4390000000-bc2a2c63ab22de0de458	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 20V, Positive-QTOF	splash10-00di-9310000000-8a767d0a30fc650396b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 40V, Positive-QTOF	splash10-00di-9000000000-7f77be6e6b38f92908ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 10V, Negative-QTOF	splash10-004i-0390000000-96b7185a83d7084d337d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 20V, Negative-QTOF	splash10-01po-8940000000-447de878ebb2a6727a22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 40V, Negative-QTOF	splash10-0006-9100000000-29ad3bd2db8f20cb3010	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 10V, Negative-QTOF	splash10-004i-2390000000-76dd3cc455cdfbf015fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 20V, Negative-QTOF	splash10-01p6-9400000000-72e990051ba68024e627	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 40V, Negative-QTOF	splash10-0006-9000000000-1f61f332b65c8e5d6d98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 10V, Positive-QTOF	splash10-001i-3490000000-866e5073a37d34baae63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 20V, Positive-QTOF	splash10-01b9-6900000000-f6db1bf89e9edca3b75c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Asparagine 40V, Positive-QTOF	splash10-00di-9000000000-2f825f40f865647e2ef2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB098222

KNApSAcK ID

Not Available

Chemspider ID

13434069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18464218

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 Prolyl-Asparagine (HMDB0029012)

MOL for HMDB0029012 (Prolyl-Asparagine)

3D MOL for HMDB0029012 (Prolyl-Asparagine)

3D SDF for HMDB0029012 (Prolyl-Asparagine)

3D-SDF for HMDB0029012 (Prolyl-Asparagine)

PDB for HMDB0029012 (Prolyl-Asparagine)

3D PDB for HMDB0029012 (Prolyl-Asparagine)

SMILES for HMDB0029012 (Prolyl-Asparagine)

INCHI for HMDB0029012 (Prolyl-Asparagine)

Structure for HMDB0029012 (Prolyl-Asparagine)

3D Structure for HMDB0029012 (Prolyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra