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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:52:14 UTC

Update Date

2021-09-26 23:00:08 UTC

HMDB ID

HMDB0249361

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclo(D-trp-D-asp-pro-D-val-leu)

Description

Cyclo(D-trp-D-asp-pro-D-val-leu) 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 Cyclo(D-trp-D-asp-pro-D-val-leu). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclo(d-trp-d-asp-pro-d-val-leu) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclo(D-trp-D-asp-pro-D-val-leu) 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

  Mrv1652309112105522D          

 44 47  0  0  0  0            999 V2000
    0.5904   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8311    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  9 35  1  0  0  0  0
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 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END

HMDB0249361
     RDKit          3D
Cyclo(D-trp-D-asp-pro-D-val-leu)
 86 89  0  0  0  0  0  0  0  0999 V2000
   -0.7583    4.4656    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    4.6039    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7736    1.2460    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112105522D          

 44 47  0  0  0  0            999 V2000
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    1.0419    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 20  1  0  0  0  0
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  5 27  1  0  0  0  0
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  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249361

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)

> <INCHI_KEY>
VYCMAAOURFJIHD-UHFFFAOYSA-N

> <FORMULA>
C31H42N6O7

> <MOLECULAR_WEIGHT>
610.712

> <EXACT_MASS>
610.311497716

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.99939791619611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl}acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8449524193333318

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.680539626700728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044944683369428

> <JCHEM_POLAR_SURFACE_AREA>
189.79999999999998

> <JCHEM_REFRACTIVITY>
158.58619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249361
     RDKit          3D
Cyclo(D-trp-D-asp-pro-D-val-leu)
 86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.102  -6.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.332  -4.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.102  -3.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.208  -4.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.978  -3.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.208  -2.027   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.332  -2.027   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.978  -0.693   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.502   0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.533   1.916   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.057   3.380   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.039   1.595   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.285   2.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.692   1.874   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.937   2.779   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.853   0.343   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -7.328   1.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.868   1.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.344   0.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.098  -0.563   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.937  -2.094   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.183  -2.999   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -6.531  -2.720   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.055  -4.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.548  -4.505   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.073  -5.970   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -3.518  -3.361   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -7.085  -5.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.609  -6.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.592  -5.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.124   4.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.370   4.937   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.777   4.311   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.209   6.469   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.004   1.091   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.480   2.556   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.425   3.802   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.480   5.048   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.945   4.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.278   5.342   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.612   4.572   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.612   3.032   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.278   2.262   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.945   3.032   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5                                                       
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    9   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   36                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0249361
HETATM    1  C1  UNL     1      -0.758   4.466   1.606  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.451   4.604   0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.996   5.015   0.014  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.854   3.488  -0.713  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.277   2.130  -0.437  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.558   1.641   0.872  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.774   1.246   1.410  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.910   1.525   2.668  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.937   0.572   0.829  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.194   1.357   1.267  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.342   1.386   2.769  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.446   0.821   0.664  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.992   0.437  -0.584  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.850  -0.742  -1.356  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.035  -0.649  -2.349  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.473  -2.024  -1.209  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.890  -2.491   0.150  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.328  -3.927  -0.234  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.546  -4.242  -1.519  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.569  -3.130  -1.520  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.195  -3.036  -1.728  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.770  -3.511  -2.844  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.171  -2.459  -0.819  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.100  -3.490   0.252  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.605  -4.773  -0.221  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.827  -5.692   0.613  1.00  0.00           O  
HETATM   27  O5  UNL     1       0.858  -5.047  -1.538  1.00  0.00           O  
HETATM   28  N4  UNL     1       1.059  -2.169  -1.490  1.00  0.00           N  
HETATM   29  C20 UNL     1       1.840  -1.029  -1.316  1.00  0.00           C  
HETATM   30  O6  UNL     1       2.527  -0.583  -2.271  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.946  -0.240  -0.028  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.042  -0.795   0.821  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.403  -0.791   0.231  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.897  -1.828  -0.596  1.00  0.00           C  
HETATM   35  N5  UNL     1       6.116  -1.504  -1.016  1.00  0.00           N  
HETATM   36  C25 UNL     1       6.458  -0.312  -0.514  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.588   0.460  -0.611  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.675   1.665   0.054  1.00  0.00           C  
HETATM   39  C28 UNL     1       6.638   2.135   0.836  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.506   1.367   0.935  1.00  0.00           C  
HETATM   41  C30 UNL     1       5.406   0.144   0.263  1.00  0.00           C  
HETATM   42  N6  UNL     1       2.101   1.159  -0.277  1.00  0.00           N  
HETATM   43  C31 UNL     1       1.106   2.005  -0.875  1.00  0.00           C  
HETATM   44  O7  UNL     1       1.455   2.720  -1.889  1.00  0.00           O  
HETATM   45  H1  UNL     1      -0.705   5.509   2.033  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.807   4.142   1.801  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.015   3.884   2.166  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.039   5.512  -0.195  1.00  0.00           H  
HETATM   49  H5  UNL     1       1.706   4.232   0.364  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.227   5.906   0.644  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.275   5.290  -1.004  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.535   3.738  -1.770  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.955   3.380  -0.788  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.853   1.442  -1.134  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.307   1.592   1.515  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.042  -0.395   1.373  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.079   2.429   0.931  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.442   1.337   3.025  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.905   0.487   3.226  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.005   2.346   3.211  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.138   1.665   0.452  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.989   0.193   1.422  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.299   0.280  -0.284  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.183   1.362  -1.104  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.391  -2.156  -1.855  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.731  -1.976   0.602  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.036  -2.691   0.847  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.396  -3.854  -0.491  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.125  -4.641   0.562  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.226  -4.145  -2.411  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.116  -5.227  -1.543  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.568  -1.571  -0.273  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.843  -3.092   0.977  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.851  -3.629   0.852  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.422  -5.836  -1.968  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.396  -2.902  -2.188  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.999  -0.421   0.560  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.115  -0.208   1.772  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.838  -1.848   1.146  1.00  0.00           H  
HETATM   80  H36 UNL     1       4.336  -2.724  -0.821  1.00  0.00           H  
HETATM   81  H37 UNL     1       6.760  -2.061  -1.648  1.00  0.00           H  
HETATM   82  H38 UNL     1       8.411   0.085  -1.232  1.00  0.00           H  
HETATM   83  H39 UNL     1       8.597   2.219  -0.070  1.00  0.00           H  
HETATM   84  H40 UNL     1       6.732   3.089   1.352  1.00  0.00           H  
HETATM   85  H41 UNL     1       4.659   1.691   1.554  1.00  0.00           H  
HETATM   86  H42 UNL     1       2.978   1.686  -0.047  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   48
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   43   54
CONECT    6    7   55
CONECT    7    8    8    9
CONECT    9   10   13   56
CONECT   10   11   12   57
CONECT   11   58   59   60
CONECT   12   61   62   63
CONECT   13   14   64
CONECT   14   15   15   16
CONECT   16   17   20   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   28   72
CONECT   24   25   73   74
CONECT   25   26   26   27
CONECT   27   75
CONECT   28   29   76
CONECT   29   30   30   31
CONECT   31   32   42   77
CONECT   32   33   78   79
CONECT   33   34   34   41
CONECT   34   35   80
CONECT   35   36   81
CONECT   36   37   37   41
CONECT   37   38   82
CONECT   38   39   39   83
CONECT   39   40   84
CONECT   40   41   41   85
CONECT   42   43   86
CONECT   43   44   44
END

HMDB0249361
     RDKit          3D
Cyclo(D-trp-D-asp-pro-D-val-leu)
 86 89  0  0  0  0  0  0  0  0999 V2000
   -0.7583    4.4656    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    4.6039    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    5.0148    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    3.4876   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    2.1302   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.6409    0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.2460    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.5248    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    0.5717    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    1.3574    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    1.3864    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    0.8209    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.4371   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -0.7416   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.6489   -2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.0239   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -2.4913    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -3.9273   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -4.2417   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -3.1296   -1.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -3.0361   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -3.5108   -2.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.4585   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -3.4901    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -4.7726   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -5.6921    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -5.0469   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -2.1692   -1.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.0292   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.5831   -2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -0.2399   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -0.7946    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -0.7907    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.8281   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -1.5042   -1.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -0.3116   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877    0.4604   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    1.6649    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    2.1349    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    1.3669    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.1440    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.1592   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    2.0052   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.7196   -1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    5.5086    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    4.1418    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    3.8839    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    5.5122   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    4.2325    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    5.9060    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    5.2902   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.7384   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    3.3797   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.4425   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.5919    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.3954    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    2.4292    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.3371    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.4872    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    2.3465    3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    1.6648    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    0.1934    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    0.2796   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.3619   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -2.1561   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -1.9762    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -2.6915    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963   -3.8542   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -4.6407    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -4.1449   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -5.2268   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.5711   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -3.0920    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -3.6287    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -5.8363   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -2.9015   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.4215    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.2081    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.8483    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -2.7238   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -2.0608   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    0.0851   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968    2.2187   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    3.0892    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    1.6906    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    1.6865   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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  9 13  1  0
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 21 23  1  0
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 37 38  1  0
 38 39  2  0
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 31 42  1  0
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 43 44  2  0
 43  5  1  0
 20 16  1  0
 41 33  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
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 38 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{1,4,7,10-tetrahydroxy-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-13-oxo-3-(propan-2-yl)-3H,6H,9H,12H,13H,15H,16H,17H,17ah-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl}acetate	HMDB

Chemical Formula

C₃₁H₄₂N₆O₇

Average Molecular Weight

610.712

Monoisotopic Molecular Weight

610.311497716

IUPAC Name

2-{9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl}acetic acid

Traditional Name

[9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

InChI Identifier

InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)

InChI Key

VYCMAAOURFJIHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.09	ALOGPS
logP	0.84	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.59 m³·mol⁻¹	ChemAxon
Polarizability	63 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
DeepCCS	[M-2H]-	272.508	30932474
DeepCCS	[M+Na]+	246.979	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	240.7	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	225.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclo(D-trp-D-asp-pro-D-val-leu)	CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	5996.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu)	CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	4221.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu)	CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	5400.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	5058.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4811.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	8691.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5012.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4804.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	8141.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	5112.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4780.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	8854.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4974.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4843.9	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	8031.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	5216.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4801.1	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	8721.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	5071.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4817.7	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	8086.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	5174.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4832.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	8561.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4985.9	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4819.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	8866.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5086.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4833.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	8730.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	5209.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4810.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	9333.2	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	5055.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4851.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	8561.2	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	5034.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4814.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	8071.7	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	5168.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4774.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	8687.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	5078.9	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4810.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	8051.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	5016.9	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4801.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	8273.0	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4871.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4857.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7760.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	5001.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4862.0	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	8250.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4989.9	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4855.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7781.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4906.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4848.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7226.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4864.2	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4869.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	7232.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	5024.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4847.7	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7761.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #15	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4970.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #15	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4832.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #15	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	7942.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #16	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4880.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #16	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4871.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #16	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	7193.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #17	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4972.8	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #17	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4836.9	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #17	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	7810.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #18	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4832.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #18	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4874.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #18	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7124.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #19	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4929.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #19	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4880.0	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #19	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7708.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #2	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4991.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #2	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4821.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #2	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	8378.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #20	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	5035.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #20	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4856.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #20	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7788.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #3	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4898.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #3	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4865.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #3	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7744.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4865.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4854.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	7940.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4854.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	4859.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	7808.7	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #6	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4939.8	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #6	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4820.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #6	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	8502.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4811.3	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4881.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7694.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	5027.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4841.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	8403.0	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4904.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4868.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),3TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7777.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4853.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4898.1	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #1	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7483.0	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4899.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4899.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7490.7	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4914.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4899.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #11	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	6961.0	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4876.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4919.9	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #12	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	6945.5	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4807.8	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4914.1	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #13	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	6344.2	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4883.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4913.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #14	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	6909.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4854.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4922.8	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	6841.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #2	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4796.9	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #2	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4898.7	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #2	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	6934.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #3	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4774.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #3	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4913.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #3	CC(C)CC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	6919.2	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4876.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	4900.9	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #4	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C	7469.2	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #5	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4858.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #5	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4878.1	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #5	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	7632.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #6	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #6	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	4930.0	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #6	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C	6888.0	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4849.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	4888.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #7	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC1=O	7498.1	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4742.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4919.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #8	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C1=O	6816.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4808.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	4918.0	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),4TMS,isomer #9	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C1=O	7391.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5538.1	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5171.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #1	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	8509.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5518.2	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5157.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #10	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	7948.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5554.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5128.9	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #11	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	8624.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5480.6	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5194.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #12	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	7841.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5637.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5148.7	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #13	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	8524.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5536.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5171.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #14	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	7940.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5603.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5179.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #15	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	8381.4	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5469.5	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5179.7	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #2	CC(C)CC1NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	8642.3	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5542.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	5193.4	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #3	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=O	8538.8	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5641.8	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	5167.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #4	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC1=O	9105.5	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5523.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	5211.5	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #5	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C1=O	8382.6	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5506.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5164.0	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #6	CC(C)CC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	7909.7	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5606.0	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5124.3	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #7	CC(C)CC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	8504.7	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5542.7	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5163.2	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #8	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	7884.9	Standard polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5548.4	Semi standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5154.6	Standard non polar	33892256
Cyclo(D-trp-D-asp-pro-D-val-leu),2TBDMS,isomer #9	CC(C)CC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	8091.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 10V, Positive-QTOF	splash10-03di-0000009000-57a7308cf77fe77dc3b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 20V, Positive-QTOF	splash10-03di-0100059000-d768642dfddff98bd18b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 40V, Positive-QTOF	splash10-00lr-1900020000-48738e3d71191a26af7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 10V, Negative-QTOF	splash10-0a4i-0000009000-6c51f936f17d06cf4a59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 20V, Negative-QTOF	splash10-0a4i-0100089000-c24d736afd4a43ed8510	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(D-trp-D-asp-pro-D-val-leu) 40V, Negative-QTOF	splash10-0aea-0300090000-a1a5815a3f5d6369f532	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3687620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4490093

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 Cyclo(D-trp-D-asp-pro-D-val-leu) (HMDB0249361)

MOL for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

3D MOL for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

3D SDF for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

3D-SDF for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

PDB for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

3D PDB for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

SMILES for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

INCHI for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

Structure for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

3D Structure for HMDB0249361 (Cyclo(D-trp-D-asp-pro-D-val-leu))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra