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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:50:33 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249335

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide

Description

Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide, also known as BVPAM or boc-val-pro-arg-7-amido-4-methylcoumarin, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Boc-val-pro-arg-4-methylcoumaryl-7-amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 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


  Mrv1652309112105502D          

 45 47  0  0  0  0            999 V2000
    2.3349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0974    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0249335
     RDKit          3D
Boc-val-pro-arg-mca
 90 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112105502D          

 45 47  0  0  0  0            999 V2000
    2.3349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6849    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3349    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1599    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1419    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7163    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7584   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006   -4.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   -4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8617   -3.0711    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249335

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N7O7/c1-17(2)25(37-30(43)45-31(4,5)6)28(42)38-14-8-10-22(38)27(41)36-21(9-7-13-34-29(32)33)26(40)35-19-11-12-20-18(3)15-24(39)44-23(20)16-19/h11-12,15-17,21-22,25H,7-10,13-14H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34)

> <INCHI_KEY>
DFOSAUPKTFJBLO-UHFFFAOYSA-N

> <FORMULA>
C31H45N7O7

> <MOLECULAR_WEIGHT>
627.743

> <EXACT_MASS>
627.338046817

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1491225923807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-{1-[2-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.3313791150858685

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.019970666505486

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.053668290950087

> <JCHEM_PKA_STRONGEST_BASIC>
10.817681805290896

> <JCHEM_POLAR_SURFACE_AREA>
207.53999999999996

> <JCHEM_REFRACTIVITY>
167.83270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-{1-[2-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249335
     RDKit          3D
Boc-val-pro-arg-mca
 90 92  0  0  0  0  0  0  0  0999 V2000
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 44 90  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       4.358  11.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  10.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.048  10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.278   8.978   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.262   8.978   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.048   7.645   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.588   7.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.358   8.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898   8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   7.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.898   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.358   6.311   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668   4.977   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.208   4.977   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.978   6.311   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.898   0.976   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.358   0.976   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.588  -0.357   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.048  -0.357   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       4.358  -1.691   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      10.518   3.644   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.288   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.518   0.976   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.828   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.734   3.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.198   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.198   1.540   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.734   1.064   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.258  -0.401   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.751  -0.721   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.288  -1.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.795  -1.225   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.825  -2.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.270   0.240   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.812  -3.010   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.843  -4.154   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.349  -3.834   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.367  -5.619   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.397  -6.763   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.428  -7.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.253  -7.794   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.542  -5.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0249335
HETATM    1  C1  UNL     1      -9.004  -4.358  -0.283  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.878  -3.999  -1.180  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.733  -4.483  -2.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.651  -4.084  -3.199  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.518  -4.532  -4.378  1.00  0.00           O  
HETATM    6  O2  UNL     1      -5.752  -3.242  -2.711  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.837  -2.746  -1.499  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.873  -1.862  -1.014  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.926  -1.328   0.232  1.00  0.00           C  
HETATM   10  N1  UNL     1      -4.013  -0.425   0.802  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.864   0.128   0.203  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.544  -0.164  -0.971  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.991   1.071   0.923  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.685   2.175   1.642  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.506   3.109   0.842  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.656   2.538   0.088  1.00  0.00           C  
HETATM   17  N2  UNL     1      -5.389   3.595  -0.637  1.00  0.00           N  
HETATM   18  C13 UNL     1      -6.172   4.398  -0.045  1.00  0.00           C  
HETATM   19  N3  UNL     1      -6.374   4.307   1.355  1.00  0.00           N  
HETATM   20  N4  UNL     1      -6.865   5.406  -0.760  1.00  0.00           N  
HETATM   21  N5  UNL     1      -0.901   1.553   0.111  1.00  0.00           N  
HETATM   22  C14 UNL     1       0.454   1.378   0.481  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.692   0.787   1.554  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.558   1.868  -0.356  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.638   3.367  -0.455  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.840   3.734   0.995  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.795   2.637   1.478  1.00  0.00           C  
HETATM   28  N6  UNL     1       2.830   1.648   0.447  1.00  0.00           N  
HETATM   29  C19 UNL     1       3.727   0.639   0.108  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.368  -0.042  -0.983  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.959   0.202   0.711  1.00  0.00           C  
HETATM   32  N7  UNL     1       5.880  -0.116  -0.376  1.00  0.00           N  
HETATM   33  C21 UNL     1       6.387  -1.391  -0.668  1.00  0.00           C  
HETATM   34  O6  UNL     1       6.036  -2.359   0.052  1.00  0.00           O  
HETATM   35  O7  UNL     1       7.250  -1.618  -1.707  1.00  0.00           O  
HETATM   36  C22 UNL     1       7.788  -2.890  -2.031  1.00  0.00           C  
HETATM   37  C23 UNL     1       8.684  -2.714  -3.230  1.00  0.00           C  
HETATM   38  C24 UNL     1       8.652  -3.425  -0.907  1.00  0.00           C  
HETATM   39  C25 UNL     1       6.758  -3.923  -2.350  1.00  0.00           C  
HETATM   40  C26 UNL     1       5.531   0.994   1.786  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.883   0.405   2.272  1.00  0.00           C  
HETATM   42  C28 UNL     1       4.643   0.811   3.032  1.00  0.00           C  
HETATM   43  C29 UNL     1      -6.020  -1.721   1.018  1.00  0.00           C  
HETATM   44  C30 UNL     1      -6.979  -2.587   0.562  1.00  0.00           C  
HETATM   45  C31 UNL     1      -6.904  -3.115  -0.708  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.688  -5.072  -0.799  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.634  -3.471  -0.016  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.615  -4.852   0.624  1.00  0.00           H  
HETATM   49  H4  UNL     1      -8.461  -5.162  -2.847  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.068  -1.613  -1.679  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.171  -0.090   1.811  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.490   0.446   1.731  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.860   2.801   2.109  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.247   1.809   2.543  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.839   3.737   0.206  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.951   3.852   1.573  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.276   1.888  -0.729  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.347   2.031   0.777  1.00  0.00           H  
HETATM   59  H14 UNL     1      -6.204   5.104   2.004  1.00  0.00           H  
HETATM   60  H15 UNL     1      -6.705   3.390   1.729  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.411   6.289  -1.085  1.00  0.00           H  
HETATM   62  H17 UNL     1      -7.889   5.252  -0.970  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.123   2.045  -0.774  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.637   1.360  -1.316  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.728   3.823  -0.890  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.556   3.637  -0.995  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.897   3.640   1.562  1.00  0.00           H  
HETATM   68  H23 UNL     1       2.290   4.745   1.088  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.744   3.174   1.662  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.338   2.260   2.424  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.718  -0.837   1.222  1.00  0.00           H  
HETATM   72  H27 UNL     1       6.166   0.691  -0.964  1.00  0.00           H  
HETATM   73  H28 UNL     1       8.090  -2.353  -4.090  1.00  0.00           H  
HETATM   74  H29 UNL     1       9.538  -2.045  -3.031  1.00  0.00           H  
HETATM   75  H30 UNL     1       9.073  -3.725  -3.558  1.00  0.00           H  
HETATM   76  H31 UNL     1       9.448  -4.042  -1.375  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.084  -4.085  -0.233  1.00  0.00           H  
HETATM   78  H33 UNL     1       9.169  -2.588  -0.379  1.00  0.00           H  
HETATM   79  H34 UNL     1       5.865  -3.437  -2.796  1.00  0.00           H  
HETATM   80  H35 UNL     1       6.480  -4.549  -1.475  1.00  0.00           H  
HETATM   81  H36 UNL     1       7.177  -4.623  -3.104  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.713   2.048   1.655  1.00  0.00           H  
HETATM   83  H38 UNL     1       7.665   0.778   1.606  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.821  -0.674   2.404  1.00  0.00           H  
HETATM   85  H40 UNL     1       7.045   0.862   3.271  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.501   1.739   3.582  1.00  0.00           H  
HETATM   87  H42 UNL     1       3.696   0.288   2.773  1.00  0.00           H  
HETATM   88  H43 UNL     1       5.136   0.100   3.762  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.103  -1.320   2.024  1.00  0.00           H  
HETATM   90  H45 UNL     1      -7.813  -2.878   1.175  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   45
CONECT    3    4   49
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   45
CONECT    8    9   50
CONECT    9   10   43   43
CONECT   10   11   51
CONECT   11   12   12   13
CONECT   13   14   21   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   59   60
CONECT   20   61   62
CONECT   21   22   63
CONECT   22   23   23   24
CONECT   24   25   28   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   40   71
CONECT   32   33   72
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   38   39
CONECT   37   73   74   75
CONECT   38   76   77   78
CONECT   39   79   80   81
CONECT   40   41   42   82
CONECT   41   83   84   85
CONECT   42   86   87   88
CONECT   43   44   89
CONECT   44   45   45   90
END

HMDB0249335
     RDKit          3D
Boc-val-pro-arg-mca
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.0040   -4.3584   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8777   -3.9990   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325   -4.4826   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514   -4.0835   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177   -4.5325   -4.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -3.2424   -2.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -2.7458   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -1.8617   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -1.3279    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.4250    0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.1277    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.1643   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.0710    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.1754    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    3.1087    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    2.5377    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    3.5947   -0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    4.3982   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    4.3072    1.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653    5.4063   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.5529    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.3779    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    0.7865    1.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.8682   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.3672   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    3.7336    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.6367    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    1.6479    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.6390    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.0417   -0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2024    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -0.1164   -0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -1.3913   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -2.3595    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -1.6178   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -2.8897   -2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -2.7141   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523   -3.4252   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577   -3.9233   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    0.9938    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    0.4047    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.8112    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201   -1.7207    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786   -2.5865    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039   -3.1151   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6882   -5.0718   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6340   -3.4707   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6155   -4.8520    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612   -5.1622   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -1.6129   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.0897    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.4465    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    2.8007    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    1.8090    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    3.7370    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    3.8518    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    1.8879   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    2.0309    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042    5.1039    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    3.3905    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    6.2893   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889    5.2522   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.0450   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.3595   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    3.8234   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6372   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    3.6405    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    4.7454    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    3.1741    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.2599    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.8366    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    0.6910   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -2.3528   -4.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378   -2.0454   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -3.7248   -3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483   -4.0415   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -4.0853   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -2.5882   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -3.4371   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.5486   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -4.6228   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    2.0476    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    0.7783    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.6741    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    0.8617    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.7392    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.2876    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.1002    3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -1.3202    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135   -2.8776    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 31 40  1  0
 40 41  1  0
 40 42  1  0
  9 43  2  0
 43 44  1  0
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 45  2  1  0
 45  7  1  0
 28 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  8 50  1  0
 10 51  1  0
 13 52  1  0
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 15 55  1  0
 15 56  1  0
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 19 59  1  0
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 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BVPAM	HMDB
BOC-val-pro-arg-7-amido-4-methylcoumarin	HMDB
Tertiary-butyloxycarbonyl-valyl-prolyl-arginyl-7-amino-4-methylcoumarin	HMDB

Chemical Formula

C₃₁H₄₅N₇O₇

Average Molecular Weight

627.743

Monoisotopic Molecular Weight

627.338046817

IUPAC Name

tert-butyl N-{1-[2-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

Traditional Name

tert-butyl N-{1-[2-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

InChI Identifier

InChI=1S/C31H45N7O7/c1-17(2)25(37-30(43)45-31(4,5)6)28(42)38-14-8-10-22(38)27(41)36-21(9-7-13-34-29(32)33)26(40)35-19-11-12-20-18(3)15-24(39)44-23(20)16-19/h11-12,15-17,21-22,25H,7-10,13-14H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34)

InChI Key

DFOSAUPKTFJBLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Coumarin
1-benzopyran
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzopyran
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
N-arylamide
Pyrrolidine carboxylic acid or derivatives
Pyranone
Fatty acyl
Benzenoid
Pyran
Fatty amide
Pyrrolidine
Carbamic acid ester
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactone
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.02	ALOGPS
logP	1.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.54 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	167.83 m³·mol⁻¹	ChemAxon
Polarizability	67.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.216	30932474
DeepCCS	[M-H]-	236.912	30932474
DeepCCS	[M-2H]-	270.151	30932474
DeepCCS	[M+Na]+	245.099	30932474
AllCCS	[M+H]+	242.7	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	243.4	32859911
AllCCS	[M+Na]+	243.6	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	237.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.28 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1917.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	370.7 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	430.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	522.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	883.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	422.2 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	1326.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	214.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	501.7 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	17.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Boc-val-pro-arg-mca	CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	5022.5	Standard polar	33892256
Boc-val-pro-arg-mca	CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	3826.2	Standard non polar	33892256
Boc-val-pro-arg-mca	CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	5185.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Boc-val-pro-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	5107.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4423.1	Standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	8509.8	Standard polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4841.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4334.0	Standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	8576.4	Standard polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4855.6	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4419.2	Standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	8602.1	Standard polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4754.0	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4297.3	Standard non polar	33892256
Boc-val-pro-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	8541.2	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	5119.3	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4326.4	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	7784.9	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4803.2	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4262.8	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	7986.4	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4953.5	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4460.7	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	8070.2	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4921.7	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4397.9	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	8062.2	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4900.8	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4323.0	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	8036.9	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4606.5	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4235.4	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8129.9	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4722.7	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4353.9	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8189.3	Standard polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4611.6	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4285.1	Standard non polar	33892256
Boc-val-pro-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8164.9	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4848.5	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4167.8	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	7170.8	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4780.4	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4324.9	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7631.4	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4542.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4225.0	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7784.9	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4944.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4394.4	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	7116.7	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4968.7	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4286.9	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	7241.1	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4936.6	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4219.9	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	7250.8	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4722.5	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4320.6	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	7613.6	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4667.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4231.0	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7598.5	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4667.8	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4203.8	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7570.9	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4811.4	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	4448.0	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C)=CC=C12	7681.5	Standard polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4833.6	Semi standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	4387.6	Standard non polar	33892256
Boc-val-pro-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C)=CC=C12	7658.3	Standard polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	5282.0	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4554.0	Standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	8308.3	Standard polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5135.2	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4486.5	Standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8431.8	Standard polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5083.4	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4572.3	Standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8445.5	Standard polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4990.4	Semi standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4451.6	Standard non polar	33892256
Boc-val-pro-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8389.9	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	5475.3	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4595.1	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	7388.9	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5176.1	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4536.7	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7756.2	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	5355.0	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	4718.4	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)=CC=C12	7807.6	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5276.1	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4660.1	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7814.1	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5356.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4598.2	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7801.3	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5087.7	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4535.6	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7932.5	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5187.3	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4638.5	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(C(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7982.0	Standard polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5017.9	Semi standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4571.7	Standard non polar	33892256
Boc-val-pro-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	7955.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 10V, Positive-QTOF	splash10-004i-0100389000-531ebf67ec05904840bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 20V, Positive-QTOF	splash10-08i0-4300391000-148277e5fe8a0bc7a512	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 40V, Positive-QTOF	splash10-05di-9724000000-975cd42ace179f9f5d26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 10V, Negative-QTOF	splash10-0ufr-0100394000-455173a4b0e74a9f9f9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 20V, Negative-QTOF	splash10-071u-4200983000-515bd20b18a4a7e23279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide 40V, Negative-QTOF	splash10-00dl-9630231000-b2f1875bc514d6aef2ed	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

2758862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3519505

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 ]

Enzymes

Enzyme Details

1. Blarinasin-1

General function:: Not Available
Specific function:: A kallikrein-like protease. It preferentially converts human high-molecular-weight kininogen (HK) to bradykinin. Displays broad substrate specificity in vitro, with highest activity toward Boc-Val-Leu-Lys-MCA, Boc-Glu-Lys-Lys-MCA, Boc-Glu(OBzl)-Ala-Arg-MCA, Boc-Val-Pro-Arg-MCA, ZPhe-Arg-MCA and Pro-Phe-Arg-MCA. Has preference for Arg and Lys in position P1 and hydrophobic residues in position P2. Is not toxic to mice.
Gene Name:: KLK1
Uniprot ID:: Q5FBW2
Molecular weight:: 30963.165

Showing metabocard for Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide (HMDB0249335)

MOL for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

3D MOL for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

3D SDF for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

3D-SDF for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

PDB for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

3D PDB for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

SMILES for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

INCHI for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

Structure for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

3D Structure for HMDB0249335 (Boc-Val-Pro-Arg-4-methylcoumaryl-7-amide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

Enzymes