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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:24:21 UTC

Update Date

2021-09-26 23:06:15 UTC

HMDB ID

HMDB0253186

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histidylprolineamide

Description

Histidylprolineamide 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. Based on a literature review very few articles have been published on Histidylprolineamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Histidylprolineamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Histidylprolineamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253186
     RDKit          3D
Histidylprolineamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5415    2.0334   -1.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.2211   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.7481    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2043   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.9283   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -1.2142    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.7899    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8919    0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.7483    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.4225    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.1445    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.8538   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.7182    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0770    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.3620   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.1127   -0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.2946    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.6638    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    2.8647   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    1.8404   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.2615   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2974   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9066   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.2839    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.9944    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.8264    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.7825    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.8283    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.5247   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.8934   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.4648   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.2631    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.0729   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.8596    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.6033    2.0744 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8  4  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv1652309112113242D          

 18 19  0  0  0  0            999 V2000
    4.0074   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -0.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253186

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)

> <INCHI_KEY>
BVQMQRWLLWQCLL-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O2

> <MOLECULAR_WEIGHT>
251.29

> <EXACT_MASS>
251.138224807

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.729926653138566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.420351345666666

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.009350716453273

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920853443010124

> <JCHEM_PKA_STRONGEST_BASIC>
7.737088556472937

> <JCHEM_POLAR_SURFACE_AREA>
118.10000000000001

> <JCHEM_REFRACTIVITY>
64.8677

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253186
     RDKit          3D
Histidylprolineamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5415    2.0334   -1.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.2211   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.7481    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2043   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.9283   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -1.2142    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.7899    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8919    0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.7483    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.4225    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.1445    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.8538   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.7182    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0770    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.3620   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.1127   -0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.2946    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.6638    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    2.8647   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    1.8404   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.2615   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2974   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9066   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.2839    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.9944    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.8264    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.7825    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.8283    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.5247   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.8934   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.4648   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.2631    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.0729   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.8596    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.6033    2.0744 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8  4  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.480  -5.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.940  -5.378   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.465  -3.913   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.710  -3.008   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.956  -3.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.710  -1.468   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.377  -0.698   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.044  -0.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.044   0.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.378   1.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.539   3.144   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.045   3.464   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.815   2.130   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.785   0.986   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       9.378  -1.468   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.000  -3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.856  -4.468   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.680  -1.931   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    8                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0253186
HETATM    1  N1  UNL     1      -2.541   2.033  -1.457  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.156   1.221  -0.362  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.122   1.748   0.773  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.813  -0.204  -0.619  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.098  -0.928  -1.046  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.703  -1.214   0.335  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.476  -1.790   1.027  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.410  -0.892   0.577  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.181  -0.748   1.249  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.054  -1.423   2.318  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.919   0.144   0.827  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.651   0.854  -0.379  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.160  -0.718   0.620  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.340   0.077   0.194  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.744   0.362  -1.079  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.858   1.113  -0.977  1.00  0.00           N  
HETATM   17  C11 UNL     1       5.146   1.295   0.321  1.00  0.00           C  
HETATM   18  N5  UNL     1       4.222   0.664   1.032  1.00  0.00           N  
HETATM   19  H1  UNL     1      -1.952   2.865  -1.676  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.377   1.840  -2.047  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.117  -0.262  -1.454  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.746  -0.297  -1.655  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.848  -1.907  -1.485  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.012  -0.284   0.842  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.463  -1.994   0.300  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.569  -1.826   2.112  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.301  -2.783   0.553  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.163   0.828   1.685  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.119   0.525  -1.227  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.661   1.893  -0.272  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.969  -1.465  -0.199  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.433  -1.263   1.541  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.307   0.073  -2.020  1.00  0.00           H  
HETATM   34  H16 UNL     1       5.990   1.860   0.749  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.148   0.603   2.074  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5    8   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   28
CONECT   12   29   30
CONECT   13   14   31   32
CONECT   14   15   15   18
CONECT   15   16   33
CONECT   16   17   17
CONECT   17   18   34
CONECT   18   35
END

HMDB0253186
     RDKit          3D
Histidylprolineamide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5415    2.0334   -1.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.2211   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.7481    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2043   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.9283   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -1.2142    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.7899    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8919    0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.7483    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.4225    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.1445    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.8538   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.7182    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0770    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.3620   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.1127   -0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.2946    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.6638    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    2.8647   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    1.8404   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.2615   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2974   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9066   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.2839    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.9944    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.8264    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.7825    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.8283    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.5247   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.8934   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.4648   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.2631    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.0729   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.8596    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.6033    2.0744 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8  4  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇N₅O₂

Average Molecular Weight

251.29

Monoisotopic Molecular Weight

251.138224807

IUPAC Name

1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

Traditional Name

1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O

InChI Identifier

InChI=1S/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)

InChI Key

BVQMQRWLLWQCLL-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
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.1 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.87 m³·mol⁻¹	ChemAxon
Polarizability	24.73 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	155.99	30932474
DeepCCS	[M-H]-	153.632	30932474
DeepCCS	[M-2H]-	187.223	30932474
DeepCCS	[M+Na]+	162.29	30932474
AllCCS	[M+H]+	157.6	32859911
AllCCS	[M+H-H2O]+	153.9	32859911
AllCCS	[M+NH4]+	161.0	32859911
AllCCS	[M+Na]+	161.9	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylprolineamide	NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O	2914.8	Standard polar	33892256
Histidylprolineamide	NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O	2557.4	Standard non polar	33892256
Histidylprolineamide	NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O	2796.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylprolineamide,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	2677.6	Semi standard non polar	33892256
Histidylprolineamide,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	2453.6	Standard non polar	33892256
Histidylprolineamide,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	4222.4	Standard polar	33892256
Histidylprolineamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	2606.3	Semi standard non polar	33892256
Histidylprolineamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	2490.6	Standard non polar	33892256
Histidylprolineamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	4053.6	Standard polar	33892256
Histidylprolineamide,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	2672.8	Semi standard non polar	33892256
Histidylprolineamide,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	2462.4	Standard non polar	33892256
Histidylprolineamide,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	4469.2	Standard polar	33892256
Histidylprolineamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2616.5	Semi standard non polar	33892256
Histidylprolineamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2595.7	Standard non polar	33892256
Histidylprolineamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3682.7	Standard polar	33892256
Histidylprolineamide,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	2723.6	Semi standard non polar	33892256
Histidylprolineamide,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	2588.7	Standard non polar	33892256
Histidylprolineamide,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	4149.4	Standard polar	33892256
Histidylprolineamide,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	2710.9	Semi standard non polar	33892256
Histidylprolineamide,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	2536.1	Standard non polar	33892256
Histidylprolineamide,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	4025.7	Standard polar	33892256
Histidylprolineamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	2622.5	Semi standard non polar	33892256
Histidylprolineamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	2606.0	Standard non polar	33892256
Histidylprolineamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	3916.7	Standard polar	33892256
Histidylprolineamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2648.1	Semi standard non polar	33892256
Histidylprolineamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2581.7	Standard non polar	33892256
Histidylprolineamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3834.2	Standard polar	33892256
Histidylprolineamide,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2658.2	Semi standard non polar	33892256
Histidylprolineamide,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2690.8	Standard non polar	33892256
Histidylprolineamide,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3359.9	Standard polar	33892256
Histidylprolineamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2693.3	Semi standard non polar	33892256
Histidylprolineamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2636.1	Standard non polar	33892256
Histidylprolineamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3470.4	Standard polar	33892256
Histidylprolineamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2673.7	Semi standard non polar	33892256
Histidylprolineamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2691.2	Standard non polar	33892256
Histidylprolineamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3471.3	Standard polar	33892256
Histidylprolineamide,3TMS,isomer #4	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	2812.5	Semi standard non polar	33892256
Histidylprolineamide,3TMS,isomer #4	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	2687.5	Standard non polar	33892256
Histidylprolineamide,3TMS,isomer #4	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3880.2	Standard polar	33892256
Histidylprolineamide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2718.0	Semi standard non polar	33892256
Histidylprolineamide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2707.4	Standard non polar	33892256
Histidylprolineamide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	3631.5	Standard polar	33892256
Histidylprolineamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2805.2	Semi standard non polar	33892256
Histidylprolineamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2785.2	Standard non polar	33892256
Histidylprolineamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3139.3	Standard polar	33892256
Histidylprolineamide,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2754.4	Semi standard non polar	33892256
Histidylprolineamide,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2757.7	Standard non polar	33892256
Histidylprolineamide,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3180.5	Standard polar	33892256
Histidylprolineamide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2802.3	Semi standard non polar	33892256
Histidylprolineamide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2765.4	Standard non polar	33892256
Histidylprolineamide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3293.9	Standard polar	33892256
Histidylprolineamide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2952.1	Semi standard non polar	33892256
Histidylprolineamide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.5	Standard non polar	33892256
Histidylprolineamide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3046.8	Standard polar	33892256
Histidylprolineamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	2885.4	Semi standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	2704.7	Standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	4262.0	Standard polar	33892256
Histidylprolineamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	2851.3	Semi standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	2725.8	Standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1	4084.0	Standard polar	33892256
Histidylprolineamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	2918.7	Semi standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	2695.5	Standard non polar	33892256
Histidylprolineamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N)C(=O)N1CCCC1C(N)=O	4516.9	Standard polar	33892256
Histidylprolineamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3076.9	Semi standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3009.7	Standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3693.8	Standard polar	33892256
Histidylprolineamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3123.1	Semi standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3008.5	Standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	4071.9	Standard polar	33892256
Histidylprolineamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3182.4	Semi standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	2988.4	Standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	4001.1	Standard polar	33892256
Histidylprolineamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	3056.5	Semi standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	3018.7	Standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	3843.1	Standard polar	33892256
Histidylprolineamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3148.0	Semi standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3017.9	Standard non polar	33892256
Histidylprolineamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3813.9	Standard polar	33892256
Histidylprolineamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.7	Semi standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.3	Standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.5	Standard polar	33892256
Histidylprolineamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3376.3	Semi standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3254.3	Standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3551.2	Standard polar	33892256
Histidylprolineamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.2	Semi standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.2	Standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.4	Standard polar	33892256
Histidylprolineamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3478.6	Semi standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3294.4	Standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3856.4	Standard polar	33892256
Histidylprolineamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3305.0	Standard non polar	33892256
Histidylprolineamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.9	Standard polar	33892256
Histidylprolineamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.9	Semi standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3487.0	Standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.3	Standard polar	33892256
Histidylprolineamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.4	Standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.8	Standard polar	33892256
Histidylprolineamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.7	Semi standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.7	Standard non polar	33892256
Histidylprolineamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.7	Standard polar	33892256
Histidylprolineamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3933.2	Semi standard non polar	33892256
Histidylprolineamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3759.0	Standard non polar	33892256
Histidylprolineamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylprolineamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9620000000-22c45d281355c30b9f28	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylprolineamide 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 - Histidylprolineamide 10V, Positive-QTOF	splash10-0udi-0090000000-b20fd144dae8e3fda2e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylprolineamide 20V, Positive-QTOF	splash10-0ikl-5950000000-70117a0008394232b4d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylprolineamide 40V, Positive-QTOF	splash10-000x-9000000000-4ad1072bfe72f677868e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylprolineamide 10V, Negative-QTOF	splash10-0udi-0190000000-bb1694fcb2599ef70e5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylprolineamide 20V, Negative-QTOF	splash10-0006-9210000000-76da6830fbab1e8bfb78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylprolineamide 40V, Negative-QTOF	splash10-0006-9200000000-8ca96e12faf7f2d70b3b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14090217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13469004

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Histidylprolineamide (HMDB0253186)

MOL for HMDB0253186 (Histidylprolineamide)

3D MOL for HMDB0253186 (Histidylprolineamide)

3D SDF for HMDB0253186 (Histidylprolineamide)

3D-SDF for HMDB0253186 (Histidylprolineamide)

PDB for HMDB0253186 (Histidylprolineamide)

3D PDB for HMDB0253186 (Histidylprolineamide)

SMILES for HMDB0253186 (Histidylprolineamide)

INCHI for HMDB0253186 (Histidylprolineamide)

Structure for HMDB0253186 (Histidylprolineamide)

3D Structure for HMDB0253186 (Histidylprolineamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra