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Showing metabocard for Bz-Pro-Phe-Arg-pNA (HMDB0249497)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 04:00:34 UTC
Update Date2021-09-26 23:00:26 UTC
HMDB IDHMDB0249497
Secondary Accession NumbersNone
Metabolite Identification
Common NameBz-Pro-Phe-Arg-pNA
DescriptionBz-Pro-Phe-Arg-pNA 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 Bz-Pro-Phe-Arg-pNA. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bz-pro-phe-arg-pna is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bz-Pro-Phe-Arg-pNA 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)


  Mrv1652309112106002D          

 47 50  0  0  0  0            999 V2000
    2.8823   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  45   1  47  -1
M  END
Download

3D MOL for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

HMDB0249497
     RDKit          3D
Bz-Pro-Phe-Arg-pNA
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  43   1  45  -1
M  END
Download

3D SDF for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)


  Mrv1652309112106002D          

 47 50  0  0  0  0            999 V2000
    2.8823   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3474  -11.0783    0.0000 O   0  5  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
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  6  7  2  0  0  0  0
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 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
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 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2  45   1  47  -1
M  END
> <DATABASE_ID>
HMDB0249497

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)

> <INCHI_KEY>
IDSFNACJZVHKIB-UHFFFAOYSA-N

> <FORMULA>
C33H38N8O6

> <MOLECULAR_WEIGHT>
642.717

> <EXACT_MASS>
642.291430976

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10960137133614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.0784475153940347

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.378237785558277

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69821993763

> <JCHEM_PKA_STRONGEST_BASIC>
10.794198919819076

> <JCHEM_POLAR_SURFACE_AREA>
215.14999999999998

> <JCHEM_REFRACTIVITY>
175.24530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

HMDB0249497
     RDKit          3D
Bz-Pro-Phe-Arg-pNA
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  43   1  45  -1
M  END
Download

PDB for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

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       5.380  -6.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.525  -7.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898  -8.676   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.367  -8.515   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.047  -7.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336  -9.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.812 -11.124   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.830  -9.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.800 -10.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.707 -10.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.183  -8.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.152  -7.555   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.354  -7.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.898 -11.344   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.208 -10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.978 -11.344   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.208 -12.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.978 -14.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.518 -14.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.288 -15.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.518 -16.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.978 -16.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208 -15.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.518 -11.344   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.288 -10.010   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      11.288 -12.677   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.828 -12.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.598 -11.344   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.138 -11.344   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.908 -10.010   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      17.448 -10.010   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      18.218  -8.676   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      19.758  -8.676   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      17.448  -7.343   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.598 -14.011   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.828 -15.345   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      15.138 -14.011   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      15.908 -15.345   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.448 -15.345   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.218 -16.678   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.448 -18.012   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.908 -18.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.138 -16.678   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      18.218 -19.346   0.000  0.00  0.00           N+1
HETATM   46  O   UNK     0      19.758 -19.346   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.448 -20.679   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END
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3D PDB for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

COMPND    HMDB0249497
HETATM    1  N1  UNL     1      -7.191  -4.010   1.383  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.964  -3.472   1.811  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.186  -4.178   2.767  1.00  0.00           N  
HETATM    4  N3  UNL     1      -5.522  -2.375   1.381  1.00  0.00           N  
HETATM    5  C2  UNL     1      -6.126  -1.485   0.423  1.00  0.00           C  
HETATM    6  C3  UNL     1      -5.116  -0.309   0.195  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.842  -0.876  -0.336  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.756   0.078  -0.660  1.00  0.00           C  
HETATM    9  N4  UNL     1      -1.607  -0.681  -1.142  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.423  -0.137  -1.662  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.282   1.099  -1.734  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.697  -1.033  -2.133  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.664  -0.960  -3.625  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.679  -1.754  -4.326  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.441  -3.041  -4.738  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.386  -3.802  -5.399  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.640  -3.266  -5.670  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.901  -1.961  -5.260  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.938  -1.244  -4.609  1.00  0.00           C  
HETATM   20  N5  UNL     1       1.967  -0.518  -1.627  1.00  0.00           N  
HETATM   21  C15 UNL     1       2.658  -1.177  -0.601  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.108  -2.241  -0.127  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.924  -0.808  -0.004  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.910  -2.019  -0.079  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.604  -1.768  -1.387  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.483  -0.313  -1.678  1.00  0.00           C  
HETATM   27  N6  UNL     1       4.658   0.258  -0.575  1.00  0.00           N  
HETATM   28  C20 UNL     1       4.770   1.611  -0.252  1.00  0.00           C  
HETATM   29  O3  UNL     1       5.669   2.305  -0.925  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.010   2.324   0.741  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.448   3.629   1.068  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.766   4.408   1.963  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.626   3.946   2.578  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.167   2.700   2.294  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.876   1.918   1.378  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.330   0.759   0.647  1.00  0.00           C  
HETATM   37  O4  UNL     1      -1.257   0.395   1.121  1.00  0.00           O  
HETATM   38  N7  UNL     1      -3.155   1.743   1.224  1.00  0.00           N  
HETATM   39  C28 UNL     1      -2.939   2.475   2.393  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.876   3.384   2.842  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.706   4.157   3.950  1.00  0.00           C  
HETATM   42  C31 UNL     1      -2.514   4.023   4.680  1.00  0.00           C  
HETATM   43  N8  UNL     1      -2.280   4.815   5.832  1.00  0.00           N1+
HETATM   44  O5  UNL     1      -1.207   4.723   6.458  1.00  0.00           O  
HETATM   45  O6  UNL     1      -3.212   5.716   6.304  1.00  0.00           O1-
HETATM   46  C32 UNL     1      -1.548   3.129   4.278  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.791   2.368   3.127  1.00  0.00           C  
HETATM   48  H1  UNL     1      -7.194  -4.448   0.415  1.00  0.00           H  
HETATM   49  H2  UNL     1      -8.071  -4.006   1.949  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.989  -3.817   3.722  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.811  -5.110   2.444  1.00  0.00           H  
HETATM   52  H5  UNL     1      -6.208  -1.968  -0.571  1.00  0.00           H  
HETATM   53  H6  UNL     1      -7.064  -1.081   0.797  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.943   0.011   1.271  1.00  0.00           H  
HETATM   55  H8  UNL     1      -5.613   0.409  -0.429  1.00  0.00           H  
HETATM   56  H9  UNL     1      -4.047  -1.587  -1.196  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.500  -1.620   0.471  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.042   0.922  -1.269  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.685  -1.728  -1.090  1.00  0.00           H  
HETATM   60  H13 UNL     1       0.548  -2.029  -1.707  1.00  0.00           H  
HETATM   61  H14 UNL     1       0.787   0.135  -3.884  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.341  -1.330  -3.943  1.00  0.00           H  
HETATM   63  H16 UNL     1       0.491  -3.536  -4.563  1.00  0.00           H  
HETATM   64  H17 UNL     1       2.203  -4.818  -5.728  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.404  -3.832  -6.184  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.902  -1.586  -5.496  1.00  0.00           H  
HETATM   67  H20 UNL     1       3.172  -0.233  -4.297  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.357   0.352  -2.036  1.00  0.00           H  
HETATM   69  H22 UNL     1       3.873  -0.650   1.116  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.615  -2.000   0.769  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.319  -2.945  -0.051  1.00  0.00           H  
HETATM   72  H25 UNL     1       6.677  -2.054  -1.323  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.152  -2.414  -2.172  1.00  0.00           H  
HETATM   74  H27 UNL     1       6.468   0.195  -1.704  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.941  -0.148  -2.625  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.352   3.998   0.586  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.147   5.403   2.178  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.126   4.621   3.290  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.274   2.335   2.776  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.444   0.960   1.170  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.051   1.982   0.692  1.00  0.00           H  
HETATM   82  H35 UNL     1      -4.828   3.517   2.301  1.00  0.00           H  
HETATM   83  H36 UNL     1      -4.408   4.875   4.334  1.00  0.00           H  
HETATM   84  H37 UNL     1      -0.621   3.002   4.828  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.995   1.686   2.875  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3    4    4
CONECT    3   50   51
CONECT    4    5
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   36   58
CONECT    9   10   59
CONECT   10   11   11   12
CONECT   12   13   20   60
CONECT   13   14   61   62
CONECT   14   15   15   19
CONECT   15   16   63
CONECT   16   17   17   64
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   67
CONECT   20   21   68
CONECT   21   22   22   23
CONECT   23   24   27   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   35
CONECT   31   32   76
CONECT   32   33   33   77
CONECT   33   34   78
CONECT   34   35   35   79
CONECT   35   80
CONECT   36   37   37   38
CONECT   38   39   81
CONECT   39   40   40   47
CONECT   40   41   82
CONECT   41   42   42   83
CONECT   42   43   46
CONECT   43   44   44   45
CONECT   46   47   47   84
CONECT   47   85
END
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SMILES for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0249497 (Bz-Pro-Phe-Arg-pNA)

InChI=1S/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-{[(1-benzoylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-N-{4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}-3-phenylpropanimidateHMDB
Chemical FormulaC33H38N8O6
Average Molecular Weight642.717
Monoisotopic Molecular Weight642.291430976
IUPAC Name2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide
Traditional Name2-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide
CAS Registry NumberNot Available
SMILES
NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)
InChI KeyIDSFNACJZVHKIB-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Nitrobenzene
  • Anilide
  • Benzoic acid or derivatives
  • Benzamide
  • Nitroaromatic compound
  • N-acylpyrrolidine
  • Benzoyl
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-arylamide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • C-nitro compound
  • Guanidine
  • Organic nitro compound
  • Carboxamide group
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic zwitterion
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic salt
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.3ALOGPS
logP2.08ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)10.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area215.15 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity175.25 m³·mol⁻¹ChemAxon
Polarizability67.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+226.66430932474
DeepCCS[M-H]-224.33630932474
DeepCCS[M-2H]-257.57530932474
DeepCCS[M+Na]+232.40430932474
AllCCS[M+H]+242.632859911
AllCCS[M+H-H2O]+241.932859911
AllCCS[M+NH4]+243.232859911
AllCCS[M+Na]+243.432859911
AllCCS[M-H]-224.332859911
AllCCS[M+Na-2H]-227.132859911
AllCCS[M+HCOO]-230.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2143 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1756.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid187.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid350.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid463.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)503.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1054.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid514.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1159.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate309.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA541.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water35.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bz-Pro-Phe-Arg-pNANC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O5979.7Standard polar33892256
Bz-Pro-Phe-Arg-pNANC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O4242.4Standard non polar33892256
Bz-Pro-Phe-Arg-pNANC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O6094.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C15976.1Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C14953.1Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C18671.0Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #2C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15776.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #2C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C14860.6Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #2C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18952.2Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15783.5Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C14859.7Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18938.4Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #4C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C15676.0Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #4C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C14615.8Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TMS,isomer #4C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C18865.3Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C5992.2Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C4773.1Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C8085.1Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #2C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5821.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #2C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4904.5Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #2C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8444.8Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C5805.3Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C4789.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C8401.3Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #4C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15815.8Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #4C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14778.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #4C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18384.0Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #5C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5691.3Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #5C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4511.0Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #5C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8319.7Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5626.1Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4783.7Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8649.5Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C15529.1Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C14516.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C18585.0Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #8C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C15525.6Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #8C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C14510.3Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TMS,isomer #8C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C18558.8Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C5807.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C4710.8Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #1C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C7542.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #10C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5554.8Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #10C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4445.6Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #10C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7983.9Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #11C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C15419.9Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #11C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C14480.6Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #11C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C18258.1Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #2C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C5823.0Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #2C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C4613.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #2C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C7668.4Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #3C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C5824.9Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #3C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C4588.4Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #3C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C7643.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C5716.6Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C4359.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C7583.2Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15682.8Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14789.5Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18163.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15702.8Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14763.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #6C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18142.2Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C15559.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C14532.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #7C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C18085.3Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #8C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C5534.5Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #8C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C4453.9Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #8C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C8012.7Standard polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #9C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5666.6Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #9C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4725.8Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,3TMS,isomer #9C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8071.4Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C16172.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C15091.3Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C18571.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15993.4Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15024.5Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18832.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15994.0Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15019.4Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18821.3Standard polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C15915.0Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C14805.9Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C18770.7Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C6336.2Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C5075.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C7777.6Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C6175.0Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5216.7Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8278.8Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C6144.2Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5106.2Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C8240.0Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C16158.2Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15087.7Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18222.5Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C6054.4Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C4842.6Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8177.8Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5951.7Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5119.5Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8469.3Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C15875.1Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C14877.8Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C18423.9Standard polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C15874.6Semi standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C14859.1Standard non polar33892256
Bz-Pro-Phe-Arg-pNA,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C18398.7Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3798928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4607552
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]