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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:59:21 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0259972

Secondary Accession Numbers

None

Metabolite Identification

Common Name

z-phe-arg-7-amido-4-methylcoumarin

Description

2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Z-phe-arg-7-amido-4-methylcoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically z-phe-arg-7-amido-4-methylcoumarin 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


  Mrv1652309122100592D          

 45 48  0  0  0  0            999 V2000
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 40 45  1  0  0  0  0
M  END

HMDB0259972
     RDKit          3D
Z-Phe-arg-amc
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122100592D          

 45 48  0  0  0  0            999 V2000
    2.8116    6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7786    0.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    1.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    2.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    4.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906   -1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1711   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6794   -0.5945    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259972

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)

> <INCHI_KEY>
ZZGDDBWFXDMARY-UHFFFAOYSA-N

> <FORMULA>
C33H36N6O6

> <MOLECULAR_WEIGHT>
612.687

> <EXACT_MASS>
612.269632903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.61058082831647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.0298891236632843

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.029061366826376

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151101330410762

> <JCHEM_PKA_STRONGEST_BASIC>
10.843780477366963

> <JCHEM_POLAR_SURFACE_AREA>
187.22999999999996

> <JCHEM_REFRACTIVITY>
169.27659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[1-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259972
     RDKit          3D
Z-Phe-arg-amc
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.4916   -5.5644   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -4.2014   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -3.9176    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980   -2.6526    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -2.4337    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1644   -1.9503    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -0.9483    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -1.1314   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.0373   -0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3923   -2.5697   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -2.1540   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1633    0.6461   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    2.3078   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4011    3.5708   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    6.9183   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    7.8537   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    5.3477   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    6.3853   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.5109    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    0.4816    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.4014    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7260   -0.2000    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.8296    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    3.8605    5.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9017   -3.5419    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6573   -2.5598   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.4085   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 42 37  1  0
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 43 80  1  0
 44 81  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.248  11.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.636  10.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.107  10.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.495   8.959   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.965   8.783   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.413   7.723   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.942   7.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.554   9.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.084   9.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   8.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.390   6.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.860   6.663   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.308   5.603   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.838   5.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.450   7.193   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.756   4.543   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.144   3.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.614   2.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.920   0.303   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.450   0.480   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      11.368  -0.756   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      11.062   1.893   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      12.286   4.720   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.204   3.483   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.592   2.070   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.733   3.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.345   5.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.427   6.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.898   6.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.980   7.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.592   8.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.121   8.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.039   7.723   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      15.651   2.423   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      17.181   2.600   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.793   4.013   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.099   1.363   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.629   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.547   0.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.077   0.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.994  -0.756   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.383  -2.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.853  -2.346   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.935  -1.110   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   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0259972
HETATM    1  C1  UNL     1       6.492  -5.564  -0.687  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.787  -4.201  -0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.038  -3.918   0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.298  -2.653   0.808  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.442  -2.434   1.284  1.00  0.00           O  
HETATM    6  O2  UNL     1       7.371  -1.743   0.732  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.164  -1.950   0.238  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.209  -0.948   0.178  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.951  -1.131  -0.326  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.052  -0.037  -0.412  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.680  -0.200  -0.183  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.243  -1.322   0.143  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.691   0.914  -0.314  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.323   2.240  -0.318  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.406   3.420  -0.454  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.347   3.433  -1.765  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.179   4.626  -1.779  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.610   5.764  -2.028  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.409   6.933  -2.046  1.00  0.00           N  
HETATM   20  N4  UNL     1       0.773   5.839  -2.280  1.00  0.00           N  
HETATM   21  N5  UNL     1      -0.277   0.803   0.751  1.00  0.00           N  
HETATM   22  C14 UNL     1      -1.269  -0.191   0.771  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.285  -1.047  -0.209  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.303  -0.383   1.768  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.885  -0.465   3.193  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.191   0.679   3.768  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.187   0.703   4.018  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.793   1.817   4.553  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.093   2.963   4.873  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.266   2.959   4.634  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.876   1.855   4.102  1.00  0.00           C  
HETATM   32  N6  UNL     1      -3.138  -1.561   1.466  1.00  0.00           N  
HETATM   33  C23 UNL     1      -4.394  -1.441   0.813  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.859  -0.349   0.425  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.170  -2.577   0.586  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.392  -2.570  -0.054  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.354  -2.154  -1.473  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.891  -3.069  -2.420  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.828  -2.764  -3.760  1.00  0.00           C  
HETATM   40  C28 UNL     1      -6.226  -1.524  -4.222  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.687  -0.602  -3.305  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.747  -0.926  -1.938  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.641  -2.395  -0.794  1.00  0.00           C  
HETATM   44  C32 UNL     1       4.566  -3.432  -0.756  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.832  -3.210  -0.240  1.00  0.00           C  
HETATM   46  H1  UNL     1       5.809  -6.144  -0.057  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.160  -5.522  -1.765  1.00  0.00           H  
HETATM   48  H3  UNL     1       7.463  -6.141  -0.736  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.767  -4.712   0.390  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.534   0.019   0.566  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.490   0.903  -0.649  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.163   0.646  -1.276  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.067   2.308  -1.156  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.901   2.404   0.634  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.351   3.448   0.382  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.962   4.393  -0.387  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.974   2.551  -1.896  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.401   3.571  -2.583  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.427   6.918  -1.840  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.975   7.854  -2.271  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.200   5.348  -3.102  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.423   6.385  -1.672  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.262   1.511   1.528  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.041   0.482   1.632  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.254  -1.401   3.320  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.772  -0.702   3.861  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.726  -0.200   3.762  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.878   1.830   4.748  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.532   3.861   5.293  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.839   3.847   4.878  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.957   1.805   3.894  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.769  -2.472   1.747  1.00  0.00           H  
HETATM   73  H28 UNL     1      -7.045  -1.838   0.530  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.902  -3.542   0.116  1.00  0.00           H  
HETATM   75  H30 UNL     1      -5.580  -4.050  -2.032  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.464  -3.496  -4.462  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.183  -1.269  -5.269  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.005   0.381  -3.655  1.00  0.00           H  
HETATM   79  H34 UNL     1      -7.109  -0.192  -1.228  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.657  -2.560  -1.197  1.00  0.00           H  
HETATM   81  H36 UNL     1       4.332  -4.409  -1.126  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   32   64
CONECT   25   26   65   66
CONECT   26   27   27   31
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   71
CONECT   32   33   72
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   73   74
CONECT   37   38   38   42
CONECT   38   39   75
CONECT   39   40   40   76
CONECT   40   41   77
CONECT   41   42   42   78
CONECT   42   79
CONECT   43   44   80
CONECT   44   45   45   81
END

HMDB0259972
     RDKit          3D
Z-Phe-arg-amc
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.4916   -5.5644   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -4.2014   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -3.9176    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980   -2.6526    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -2.4337    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.7430    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -1.9503    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -0.9483    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -1.1314   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.0373   -0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -0.2004   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.3218    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.9142   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2400   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    3.4199   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    3.4334   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    4.6258   -1.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    5.7637   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    6.9335   -2.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    5.8394   -2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    0.8030    0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.1914    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.0474   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.3829    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -0.4651    3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.6786    3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    0.7035    4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.8169    4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    2.9629    4.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    2.9585    4.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    1.8546    4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.5612    1.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -1.4414    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.3487    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -2.5766    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -2.5697   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -2.1540   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -3.0693   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -2.7641   -3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -1.5240   -4.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867   -0.6017   -3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468   -0.9262   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -2.3952   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -3.4318   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.2103   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -6.1441   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -5.5220   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628   -6.1405   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.7119    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0186    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    0.9030   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.6461   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    2.3078   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    2.4043    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    3.4478    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    4.3934   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    2.5515   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    3.5708   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    6.9183   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    7.8537   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    5.3477   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    6.3853   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.5109    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    0.4816    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.4014    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -0.7022    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.2000    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.8296    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    3.8605    5.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    3.8474    4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    1.8047    3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -2.4720    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447   -1.8377    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9017   -3.5419    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805   -4.0501   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -3.4955   -4.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -1.2686   -5.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.3806   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -0.1920   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -2.5598   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.4085   -1.1262 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  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  9 43  2  0
 43 44  1  0
 44 45  2  0
 45  2  1  0
 45  7  1  0
 31 26  1  0
 42 37  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
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanimidate	Generator

Chemical Formula

C₃₃H₃₆N₆O₆

Average Molecular Weight

612.687

Monoisotopic Molecular Weight

612.269632903

IUPAC Name

benzyl N-[1-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate

Traditional Name

benzyl N-[1-({4-[(diaminomethylidene)amino]-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2

InChI Identifier

InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)

InChI Key

ZZGDDBWFXDMARY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Coumarin
N-substituted-alpha-amino acid
1-benzopyran
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Benzopyran
Amphetamine or derivatives
N-arylamide
Pyranone
Benzenoid
Pyran
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Carbamic acid ester
Heteroaromatic compound
Carboxamide group
Guanidine
Lactone
Secondary carboxylic acid amide
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
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)

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	2.9	ALOGPS
logP	3.03	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	169.28 m³·mol⁻¹	ChemAxon
Polarizability	64.61 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	241.604	32859911
AllCCS	[M+H-H2O]+	240.559	32859911
AllCCS	[M+Na]+	242.794	32859911
AllCCS	[M+NH4]+	242.534	32859911
AllCCS	[M-H]-	229.126	32859911
AllCCS	[M+Na-2H]-	231.383	32859911
AllCCS	[M+HCOO]-	233.993	32859911
DeepCCS	[M+H]+	230.581	30932474
DeepCCS	[M-H]-	228.198	30932474
DeepCCS	[M-2H]-	261.439	30932474
DeepCCS	[M+Na]+	236.494	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Z-Phe-arg-amc	CC1=CC(=O)OC2=C1C=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	6174.7	Standard polar	33892256
Z-Phe-arg-amc	CC1=CC(=O)OC2=C1C=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	3643.2	Standard non polar	33892256
Z-Phe-arg-amc	CC1=CC(=O)OC2=C1C=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	5792.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Z-Phe-arg-amc,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5579.6	Semi standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4602.4	Standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8356.1	Standard polar	33892256
Z-Phe-arg-amc,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5279.2	Semi standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4331.3	Standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8489.7	Standard polar	33892256
Z-Phe-arg-amc,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5394.3	Semi standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4556.1	Standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8607.1	Standard polar	33892256
Z-Phe-arg-amc,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5402.1	Semi standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4561.8	Standard non polar	33892256
Z-Phe-arg-amc,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8641.9	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5611.1	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4418.8	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7744.4	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5302.2	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4123.9	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7925.4	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5474.5	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4524.1	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8100.5	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5426.1	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4454.9	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8035.1	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5424.0	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4451.4	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8065.9	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5123.0	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4123.3	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8170.6	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5092.4	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4125.7	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8191.7	Standard polar	33892256
Z-Phe-arg-amc,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5219.3	Semi standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4467.0	Standard non polar	33892256
Z-Phe-arg-amc,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8307.6	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5337.6	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	3915.4	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7198.5	Standard polar	33892256
Z-Phe-arg-amc,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5259.4	Semi standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4381.6	Standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7729.8	Standard polar	33892256
Z-Phe-arg-amc,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4995.9	Semi standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4023.6	Standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7868.2	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5447.3	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4290.1	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7191.7	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5454.6	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4275.7	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7306.2	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5457.4	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4253.7	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7329.0	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5180.2	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4052.8	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7686.0	Standard polar	33892256
Z-Phe-arg-amc,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5140.3	Semi standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3994.8	Standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7601.9	Standard polar	33892256
Z-Phe-arg-amc,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5112.9	Semi standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4003.9	Standard non polar	33892256
Z-Phe-arg-amc,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7616.1	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5330.4	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4390.8	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7788.6	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5335.5	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4356.4	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7811.4	Standard polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5778.8	Semi standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4725.2	Standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8249.6	Standard polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5523.4	Semi standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4466.7	Standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8390.1	Standard polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5627.4	Semi standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4699.5	Standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8474.0	Standard polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5639.3	Semi standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4702.6	Standard non polar	33892256
Z-Phe-arg-amc,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8500.5	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5982.0	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4681.6	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7439.0	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5653.2	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4385.1	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7802.1	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5827.3	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4770.0	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7927.6	Standard polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5787.9	Semi standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4730.0	Standard non polar	33892256
Z-Phe-arg-amc,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)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7885.7	Standard polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5801.3	Semi standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4723.9	Standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7903.0	Standard polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5500.7	Semi standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4420.1	Standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8019.6	Standard polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5514.8	Semi standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4430.0	Standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8027.4	Standard polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5620.8	Semi standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4768.8	Standard non polar	33892256
Z-Phe-arg-amc,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(=O)C(CCCN=C(N)N)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8116.7	Standard polar	33892256

Spectra

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

4225299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for z-phe-arg-7-amido-4-methylcoumarin (HMDB0259972)

MOL for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

3D MOL for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

3D SDF for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

3D-SDF for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

PDB for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

3D PDB for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

SMILES for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

INCHI for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

Structure for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

3D Structure for HMDB0259972 (z-phe-arg-7-amido-4-methylcoumarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized