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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:46 UTC

Update Date

2021-09-14 15:46:11 UTC

HMDB ID

HMDB0028858

Secondary Accession Numbers

HMDB28858

Metabolite Identification

Common Name

Hydroxyprolyl-Asparagine

Description

Hydroxyprolyl-Asparagine is a dipeptide composed of hydroxyproline 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

HMDB0028858
     RDKit          3D
Hydroxyprolyl-Asparagine
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.0012   -0.6965    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.0520    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.0708    1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.3357   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    0.5628   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.6410   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2300   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.2177   -2.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.3100   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5575    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.2666    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.1579    1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.4931   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.1778   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.9300   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.9734   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.0761   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.0091    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -0.9353    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.3478   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.3931   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.1517   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.0045    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.3664   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.0102    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.2666    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -2.3340    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.9757    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.1797   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.4145    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.0724   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.6228   -1.2280 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
M  END

  Mrv1652304062013442D          

 17 17  0  0  0  0            999 V2000
    1.7540   -0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.2771    0.0000 O   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
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028858

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O5/c10-7(14)2-6(9(16)17)12-8(15)5-1-4(13)3-11-5/h4-6,11,13H,1-3H2,(H2,10,14)(H,12,15)(H,16,17)

> <INCHI_KEY>
GUZRMGFLLJQHCW-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O5

> <MOLECULAR_WEIGHT>
245.2325

> <EXACT_MASS>
245.101170605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.825285774209366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-5.702510684457366

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.997826849351704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3646377049784695

> <JCHEM_PKA_STRONGEST_BASIC>
9.115507654223487

> <JCHEM_POLAR_SURFACE_AREA>
141.75

> <JCHEM_REFRACTIVITY>
54.537200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028858
     RDKit          3D
Hydroxyprolyl-Asparagine
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.0012   -0.6965    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.0520    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.0708    1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.3357   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    0.5628   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.6410   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2300   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.2177   -2.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.3100   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5575    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.2666    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.1579    1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.4931   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.1778   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.9300   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.9734   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.0761   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.0091    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -0.9353    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.3478   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.3931   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.1517   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.0045    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.3664   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.0102    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.2666    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -2.3340    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.9757    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.1797   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.4145    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.0724   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.6228   -1.2280 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  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  N   UNK     0       3.274  -1.171   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.941  -3.481   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.607  -1.171   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.800  -1.797   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.830  -0.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.060   0.681   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.687   2.088   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.446   0.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.942  -1.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.609  -1.171   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       7.275  -3.481   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.608  -3.481   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.942  -4.251   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.274  -4.251   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    1   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028858
HETATM    1  N1  UNL     1       4.001  -0.697   1.954  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.114   0.052   1.161  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.573   1.071   1.653  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.815  -0.336  -0.216  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.842   0.563  -0.924  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.548   0.641  -0.296  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.624   0.230  -0.973  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.519  -0.218  -2.164  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.956   0.310  -0.328  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.088  -0.558   0.884  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.404  -1.267   0.729  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.199  -1.158   1.876  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.072  -0.493  -0.378  1.00  0.00           C  
HETATM   14  N3  UNL     1      -2.970  -0.178  -1.257  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.422   1.930  -1.077  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.831   2.973  -0.698  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.670   2.076  -1.663  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.713  -1.009   2.893  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.940  -0.935   1.602  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.741  -0.348  -0.864  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.474  -1.393  -0.214  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.760   0.152  -1.973  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.467   1.004   0.669  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.234   1.366  -0.095  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.103   0.010   1.827  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.235  -1.267   0.893  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.261  -2.334   0.483  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.673  -0.976   2.682  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.794  -1.180  -0.865  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.557   0.415   0.027  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.629  -1.072  -1.673  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.405   2.623  -1.228  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6   15   22
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   14   24
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   31
CONECT   15   16   16   17
CONECT   17   32
END

HMDB0028858
     RDKit          3D
Hydroxyprolyl-Asparagine
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.0012   -0.6965    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.0520    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.0708    1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.3357   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    0.5628   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.6410   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2300   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.2177   -2.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.3100   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5575    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.2666    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.1579    1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.4931   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.1778   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.9300   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.9734   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.0761   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.0091    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -0.9353    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.3478   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.3931   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.1517   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.0045    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.3664   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.0102    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.2666    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -2.3340    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.9757    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.1797   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.4145    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.0724   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.6228   -1.2280 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline asparagine dipeptide	HMDB
HP-N Dipeptide	HMDB
HPN Dipeptide	HMDB
Hpro-asn	HMDB
Hydroxyproline-asparagine dipeptide	HMDB
Hydroxyprolylasparagine	HMDB
L-Hydroxyprolyl-L-asparagine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB

Chemical Formula

C₉H₁₅N₃O₅

Average Molecular Weight

245.2325

Monoisotopic Molecular Weight

245.101170605

IUPAC Name

3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O

InChI Identifier

InChI=1S/C9H15N3O5/c10-7(14)2-6(9(16)17)12-8(15)5-1-4(13)3-11-5/h4-6,11,13H,1-3H2,(H2,10,14)(H,12,15)(H,16,17)

InChI Key

GUZRMGFLLJQHCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028858)

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	-5.7	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.2 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-5.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.54 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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]+	157.076	31661259
DarkChem	[M-H]-	153.816	31661259
DeepCCS	[M+H]+	150.765	30932474
DeepCCS	[M-H]-	148.407	30932474
DeepCCS	[M-2H]-	182.351	30932474
DeepCCS	[M+Na]+	157.345	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Asparagine	NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O	3529.7	Standard polar	33892256
Hydroxyprolyl-Asparagine	NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O	2130.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine	NC(=O)CC(NC(=O)C1CC(O)CN1)C(O)=O	2545.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Asparagine,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CC(N)=O)C(=O)O)C1	2463.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O)CN1	2443.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O	2496.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(N)=O)C(=O)O	2468.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TMS,isomer #5	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(N)=O)C(=O)O	2417.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C)CN1	2463.5	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #10	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2517.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2413.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2550.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)C1	2472.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)C1	2468.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2521.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2434.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O)CN1[Si](C)(C)C	2437.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #8	C[Si](C)(C)N(C(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O)[Si](C)(C)C	2673.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TMS,isomer #9	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2516.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2522.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2400.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2488.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2432.2	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2424.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2361.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2632.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2488.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2614.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2516.7	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2472.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2478.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2412.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2354.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2461.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2361.4	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1	2656.5	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1	2490.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2487.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2483.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2534.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2488.0	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC1CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2463.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC1CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2372.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1	2609.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1	2392.4	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2443.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2398.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2576.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2502.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2453.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2493.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2563.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2586.0	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2429.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2488.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2478.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2497.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2467.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2404.4	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2608.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2582.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2563.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2582.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2500.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2539.0	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2527.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2504.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2556.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2540.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2504.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2590.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2562.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2599.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2482.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2541.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2575.5	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2636.7	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2540.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2605.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2603.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2656.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC(N)=O)C(=O)O)C1	2719.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O)CN1	2715.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O	2769.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(N)=O)C(=O)O	2726.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(N)=O)C(=O)O	2705.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	2956.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3037.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2927.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	3076.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	2987.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C1	2962.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	3036.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2943.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	2963.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)CC(NC(=O)C1CC(O)CN1)C(=O)O)[Si](C)(C)C(C)(C)C	3109.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3030.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	3196.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2945.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3203.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2988.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3287.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3024.0	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3298.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3085.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.2	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3108.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2940.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3182.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2960.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1	3334.4	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1	3052.0	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3205.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2992.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3272.1	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3028.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3178.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2940.3	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	3287.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	2961.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3163.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2941.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3462.5	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3209.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3457.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3280.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3315.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3168.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3411.3	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3183.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.0	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3152.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3522.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3285.1	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3465.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3242.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.7	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3435.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3221.5	Standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3463.2	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3269.2	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3596.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3416.8	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3671.6	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3435.9	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.8	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3671.7	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3443.6	Standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3606.9	Semi standard non polar	33892256
Hydroxyprolyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9320000000-2f322fd6c3858335a24a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Asparagine GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-9546000000-de73b4b058f37a6b8254	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-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 - Hydroxyprolyl-Asparagine 10V, Positive-QTOF	splash10-01t9-1190000000-548c0aca11d60f78de93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 20V, Positive-QTOF	splash10-02ti-9450000000-3234d325ab31051fec45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 40V, Positive-QTOF	splash10-014i-9100000000-727866038785cb2f2037	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 10V, Negative-QTOF	splash10-002f-0190000000-98607db03311ae4b35cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 20V, Negative-QTOF	splash10-0036-6960000000-c02bf0210d6088e99de8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 40V, Negative-QTOF	splash10-0006-9200000000-8a67b94050932bd1e5eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 10V, Negative-QTOF	splash10-0006-0190000000-b17e2a3ae1dcb21fa51a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 20V, Negative-QTOF	splash10-01ox-9400000000-f82e366f7e10fa8dcea1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 40V, Negative-QTOF	splash10-0006-9000000000-649c4d4c96c872a76837	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 10V, Positive-QTOF	splash10-01rb-3590000000-dfdfff0699def36eb318	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 20V, Positive-QTOF	splash10-01p9-9510000000-5dc985e52e61346894c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Asparagine 40V, Positive-QTOF	splash10-0002-9100000000-3413b126eb6bd99de500	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111890

KNApSAcK ID

Not Available

Chemspider ID

35032799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61158096

PDB ID

Not Available

ChEBI ID

169417

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 Hydroxyprolyl-Asparagine (HMDB0028858)

MOL for HMDB0028858 (Hydroxyprolyl-Asparagine)

3D MOL for HMDB0028858 (Hydroxyprolyl-Asparagine)

3D SDF for HMDB0028858 (Hydroxyprolyl-Asparagine)

3D-SDF for HMDB0028858 (Hydroxyprolyl-Asparagine)

PDB for HMDB0028858 (Hydroxyprolyl-Asparagine)

3D PDB for HMDB0028858 (Hydroxyprolyl-Asparagine)

SMILES for HMDB0028858 (Hydroxyprolyl-Asparagine)

INCHI for HMDB0028858 (Hydroxyprolyl-Asparagine)

Structure for HMDB0028858 (Hydroxyprolyl-Asparagine)

3D Structure for HMDB0028858 (Hydroxyprolyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra