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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:21 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028755

Secondary Accession Numbers

HMDB28755

Metabolite Identification

Common Name

Aspartyl-Histidine

Description

Aspartyl-Histidine is a dipeptide composed of aspartate and histidine. 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

HMDB0028755
     RDKit          3D
Aspartyl-Histidine
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6007   -2.0505   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0186    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -0.1344   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.9917    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.0242    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9393    1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.2743    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.5581    1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.4561   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2748   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.7011   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.1519    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.1915   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    0.6638   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    0.6146    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    0.1239    1.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.1416   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.1299   -2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.9761   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.2772   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.8905   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4422    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.2327   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.7986   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.3607    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.1471   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.9350    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4357    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.3425   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.1114   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    0.9338    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.0260    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.9436   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
M  END


  Mrv1652304062013302D          

 19 19  0  0  0  0            999 V2000
    6.9257   -2.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -4.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -2.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -3.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107   -2.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -3.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -4.5316    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028755

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(O)=O)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)

> <INCHI_KEY>
HSPSXROIMXIJQW-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O5

> <MOLECULAR_WEIGHT>
270.242

> <EXACT_MASS>
270.096419578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.189621208906733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-6.7927114282845995

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5573398470765674

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8639793144742756

> <JCHEM_PKA_STRONGEST_BASIC>
8.533541707287268

> <JCHEM_POLAR_SURFACE_AREA>
158.39999999999998

> <JCHEM_REFRACTIVITY>
61.391799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(3H-imidazol-4-yl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028755
     RDKit          3D
Aspartyl-Histidine
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6007   -2.0505   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0186    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -0.1344   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.9917    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.0242    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9393    1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.2743    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.5581    1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.4561   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2748   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.7011   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.1519    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.1915   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    0.6638   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    0.6146    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    0.1239    1.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.1416   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.1299   -2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.9761   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.2772   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.8905   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4422    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.2327   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.7986   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.3607    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.1471   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.9350    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4357    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.3425   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.1114   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    0.9338    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.0260    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.9436   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0      12.928  -5.549   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.920  -6.713   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.424  -8.168   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.408  -6.422   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.904  -4.967   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.399  -7.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.879  -8.459   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.383  -5.840   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.440  -5.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.449  -4.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.961  -4.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.085  -3.914   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.433  -4.658   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.142  -6.171   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.614  -6.361   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.944  -7.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.457  -7.586   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.936  -8.459   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0028755
HETATM    1  N1  UNL     1       2.601  -2.051  -0.697  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.735  -1.019   0.328  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.874  -0.134  -0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.190   0.992   0.700  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.488   2.024   0.776  1.00  0.00           O  
HETATM    6  O2  UNL     1       5.320   0.939   1.502  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.483  -0.274   0.523  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.439   0.558   1.468  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.335  -0.456  -0.307  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.906   0.275  -0.120  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.030  -0.701  -0.077  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.368  -0.152   0.112  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.220   0.191  -0.926  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.353   0.664  -0.380  1.00  0.00           N  
HETATM   15  C9  UNL     1      -5.210   0.615   0.936  1.00  0.00           C  
HETATM   16  N4  UNL     1      -4.015   0.124   1.259  1.00  0.00           N  
HETATM   17  C10 UNL     1      -1.079   1.142  -1.340  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.278   1.130  -2.307  1.00  0.00           O  
HETATM   19  O5  UNL     1      -2.186   1.976  -1.349  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.547  -2.277  -1.028  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.207  -2.890  -0.199  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.087  -1.442   1.280  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.606   0.233  -1.198  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.756  -0.799  -0.356  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.135   0.361   1.309  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.389  -1.147  -1.082  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.924   0.935   0.743  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.797  -1.436   0.747  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.044  -1.343  -1.000  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.055   0.111  -1.991  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.967   0.934   1.664  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.636  -0.026   2.224  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.122   2.944  -1.030  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    7   22
CONECT    3    4   23   24
CONECT    4    5    5    6
CONECT    6   25
CONECT    7    8    8    9
CONECT    9   10   26
CONECT   10   11   17   27
CONECT   11   12   28   29
CONECT   12   13   13   16
CONECT   13   14   30
CONECT   14   15   15
CONECT   15   16   31
CONECT   16   32
CONECT   17   18   18   19
CONECT   19   33
END

HMDB0028755
     RDKit          3D
Aspartyl-Histidine
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6007   -2.0505   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0186    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -0.1344   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.9917    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.0242    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9393    1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.2743    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.5581    1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.4561   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2748   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.7011   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.1519    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.1915   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    0.6638   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    0.6146    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    0.1239    1.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.1416   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.1299   -2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.9761   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.2772   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.8905   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4422    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.2327   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.7986   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.3607    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.1471   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.9350    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4357    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.3425   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.1114   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    0.9338    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.0260    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.9436   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-his	HMDB
Aspartate histidine dipeptide	HMDB
Aspartate-histidine dipeptide	HMDB
Aspartylhistidine	HMDB
D-H Dipeptide	HMDB
DH Dipeptide	HMDB
L-Aspartyl-L-histidine	HMDB
3-Amino-3-{[1-carboxy-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}propanoate	HMDB

Chemical Formula

C₁₀H₁₄N₄O₅

Average Molecular Weight

270.242

Monoisotopic Molecular Weight

270.096419578

IUPAC Name

3-amino-3-{[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propanoic acid

Traditional Name

3-amino-3-{[1-carboxy-2-(3H-imidazol-4-yl)ethyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(O)=O)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)

InChI Key

HSPSXROIMXIJQW-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
Histidine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acyl
Imidazole
Azole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028755)

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	-6.05	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.84 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-6.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	61.39 m³·mol⁻¹	ChemAxon
Polarizability	25.19 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]+	162.145	31661259
DarkChem	[M-H]-	158.751	31661259
DeepCCS	[M+H]+	154.511	30932474
DeepCCS	[M-H]-	152.153	30932474
DeepCCS	[M-2H]-	185.039	30932474
DeepCCS	[M+Na]+	160.604	30932474
AllCCS	[M+H]+	158.9	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	161.9	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	158.5	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.96 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9281 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	474.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	401.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	31.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	237.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1046.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	568.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	737.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	684.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	735.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	494.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Histidine	NC(CC(O)=O)C(=O)NC(CC1=CN=CN1)C(O)=O	3573.5	Standard polar	33892256
Aspartyl-Histidine	NC(CC(O)=O)C(=O)NC(CC1=CN=CN1)C(O)=O	1986.3	Standard non polar	33892256
Aspartyl-Histidine	NC(CC(O)=O)C(=O)NC(CC1=CN=CN1)C(O)=O	2861.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Histidine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2716.8	Semi standard non polar	33892256
Aspartyl-Histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC(=O)O	2702.5	Semi standard non polar	33892256
Aspartyl-Histidine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2694.4	Semi standard non polar	33892256
Aspartyl-Histidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN=C[NH]1)C(=O)O	2667.1	Semi standard non polar	33892256
Aspartyl-Histidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC(=O)O)C(=O)O	2754.9	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2704.1	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2794.4	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2741.7	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2729.0	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2624.3	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2761.2	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2736.1	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2762.8	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2651.1	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #8	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2811.5	Semi standard non polar	33892256
Aspartyl-Histidine,2TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2691.6	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2703.1	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2452.5	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2798.9	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2536.3	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2709.0	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2555.1	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	2790.6	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	2686.3	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #13	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2921.3	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #13	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2693.1	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2774.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2645.7	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2608.7	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2462.7	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2731.8	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2475.0	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2816.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2635.1	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2657.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2564.5	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2781.3	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2565.7	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2698.5	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2576.1	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2815.6	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2583.0	Standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2678.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2529.9	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2752.9	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2597.6	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2773.1	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2641.5	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2921.1	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2787.5	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2646.0	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2550.8	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2747.3	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.9	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2673.5	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2583.9	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2752.2	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2695.5	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2890.6	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2714.5	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2756.0	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2664.3	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2902.2	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2692.2	Standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2773.7	Semi standard non polar	33892256
Aspartyl-Histidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2666.3	Standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2768.3	Semi standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2683.2	Standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.4	Semi standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2707.5	Standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2725.5	Semi standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2666.7	Standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2885.8	Semi standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2802.5	Standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2904.1	Semi standard non polar	33892256
Aspartyl-Histidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2779.8	Standard non polar	33892256
Aspartyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2894.4	Semi standard non polar	33892256
Aspartyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2803.9	Standard non polar	33892256
Aspartyl-Histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2973.0	Semi standard non polar	33892256
Aspartyl-Histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC(=O)O	2965.2	Semi standard non polar	33892256
Aspartyl-Histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2920.0	Semi standard non polar	33892256
Aspartyl-Histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN=C[NH]1)C(=O)O	2904.6	Semi standard non polar	33892256
Aspartyl-Histidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC(=O)O)C(=O)O	3006.0	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3157.2	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3269.4	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3254.1	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3198.0	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3109.9	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3251.7	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3194.4	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	3261.2	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3113.8	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3209.1	Semi standard non polar	33892256
Aspartyl-Histidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3149.0	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3376.2	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3021.3	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3476.8	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3102.9	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3405.8	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3113.7	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3438.1	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3188.3	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3607.9	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3220.8	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3490.1	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3173.8	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.1	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.9	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3425.9	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3065.8	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.6	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.2	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3341.7	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3094.0	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3480.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3135.2	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3411.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3123.6	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3465.1	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.3	Standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.4	Semi standard non polar	33892256
Aspartyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.0	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.2	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.8	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.9	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.9	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3792.3	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3421.1	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.1	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.5	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3624.4	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3268.8	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.2	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.0	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3624.4	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.0	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3782.4	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.4	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3638.8	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3342.0	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3771.0	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.9	Standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.3	Semi standard non polar	33892256
Aspartyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.8	Standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3810.3	Semi standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3464.6	Standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.5	Semi standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.0	Standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3750.3	Semi standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3491.4	Standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.9	Semi standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.4	Standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.3	Semi standard non polar	33892256
Aspartyl-Histidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9210000000-4cdb9144c8ec441f88d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Histidine GC-MS (2 TMS) - 70eV, Positive	splash10-01vo-9713000000-8d7a55c13eac353b87e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Histidine 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 - Aspartyl-Histidine 10V, Positive-QTOF	splash10-0udr-2190000000-1e765ecdac24a7a2026d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 20V, Positive-QTOF	splash10-022i-9550000000-2821b4938bbd61f3858d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 40V, Positive-QTOF	splash10-0006-9100000000-488999fad8543717f9cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 10V, Negative-QTOF	splash10-0gdi-0190000000-3d917a6676899e5b39cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 20V, Negative-QTOF	splash10-0ugi-2890000000-5888b07e0ef229644181	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 40V, Negative-QTOF	splash10-0nn9-9800000000-42acee1799d865f9a472	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 10V, Positive-QTOF	splash10-0kmi-0490000000-cd1983f2b526e38565c1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 20V, Positive-QTOF	splash10-022i-6900000000-1b7b1b16c1bc62416754	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 40V, Positive-QTOF	splash10-01q9-9400000000-4faa20647355b5b99d12	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 10V, Negative-QTOF	splash10-0uxr-0490000000-12156e76be344d7b99d3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 20V, Negative-QTOF	splash10-0bt9-4900000000-6fa4086887474f40d56f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Histidine 40V, Negative-QTOF	splash10-07vl-9500000000-62569098126c35b6c301	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	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

FDB111809

KNApSAcK ID

Not Available

Chemspider ID

16568275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14717808

PDB ID

Not Available

ChEBI ID

174549

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

Sovago I, Farkas E, Bertalan C, Lebkiri A, Kowalik-Jankowska T, Kozlowski H: Copper(II) complexes of dipeptides containing aspartyl, glutamyl, and histidyl residues in the side chain. J Inorg Biochem. 1993 Sep;51(4):715-26. [PubMed:7902418 ]

Showing metabocard for Aspartyl-Histidine (HMDB0028755)

MOL for HMDB0028755 (Aspartyl-Histidine)

3D MOL for HMDB0028755 (Aspartyl-Histidine)

3D SDF for HMDB0028755 (Aspartyl-Histidine)

3D-SDF for HMDB0028755 (Aspartyl-Histidine)

PDB for HMDB0028755 (Aspartyl-Histidine)

3D PDB for HMDB0028755 (Aspartyl-Histidine)

SMILES for HMDB0028755 (Aspartyl-Histidine)

INCHI for HMDB0028755 (Aspartyl-Histidine)

Structure for HMDB0028755 (Aspartyl-Histidine)

3D Structure for HMDB0028755 (Aspartyl-Histidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra