MiMeDB: Showing metabocard for Cyclo[N-(Lys-Phe)-Orn-Val] (MMDBc0019708)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:45:12 UTC

Update Date

2025-10-07 16:07:00 UTC

Metabolite ID

MMDBc0019708

Metabolite Identification

Common Name

Cyclo[N-(Lys-Phe)-Orn-Val]

Description

Cyclo[N-(Lys-Phe)-Orn-Val] is a cyclic peptide. There is little literature available on this metabolite, indicating that it may not be extensively studied or characterized in current biomedical research.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111452D          

 39 40  0  0  1  0            999 V2000
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  1  0  0  0
 21 16  1  6  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  4  0  0  0
 29 22  2  0  0  0  0
 30 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 20 38  1  6  0  0  0
 21 39  1  1  0  0  0
M  END


  Mrv1652305152111452D          

 39 40  0  0  1  0            999 V2000
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  1  0  0  0
 21 16  1  6  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  4  0  0  0
 29 22  2  0  0  0  0
 30 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 20 38  1  6  0  0  0
 21 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019708

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CCCCN)C(O)=NC([H])(CC1=CC=CC=C1)C(=O)N1C(=O)[C@@]([H])(N=C(O)[C@@]1([H])CCCN)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/t18?,19?,20-,21+/m1/s1

> <INCHI_KEY>
NKNBNGMFQVMRAX-VFUGHAIPSA-N

> <FORMULA>
C25H40N6O4

> <MOLECULAR_WEIGHT>
488.633

> <EXACT_MASS>
488.311103792

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.41038167456373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-N-{1-[(3S,6R)-6-(3-aminopropyl)-5-hydroxy-2-oxo-3-(propan-2-yl)-1,2,3,6-tetrahydropyrazin-1-yl]-1-oxo-3-phenylpropan-2-yl}hexanimidic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-3.442059724395819

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
4.58151604384783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6033386179310063

> <JCHEM_PKA_STRONGEST_BASIC>
10.416992271601593

> <JCHEM_POLAR_SURFACE_AREA>
180.61999999999998

> <JCHEM_REFRACTIVITY>
133.99310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-N-{1-[(2R,5S)-2-(3-aminopropyl)-3-hydroxy-5-isopropyl-6-oxo-2,5-dihydropyrazin-1-yl]-1-oxo-3-phenylpropan-2-yl}hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.335   7.700   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.337  18.480   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      12.003   5.390   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.337   9.240   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      10.669  13.860   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      13.337  12.320   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004  12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      12.003   8.470   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      16.004  10.780   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.337  15.400   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   12   14                                                       
CONECT    9    4   17                                                       
CONECT   10    5   17                                                       
CONECT   11    6   18                                                       
CONECT   12    8   20                                                       
CONECT   13    7   26                                                       
CONECT   14    8   27                                                       
CONECT   15   17   19                                                       
CONECT   16    1    2   21                                                  
CONECT   17    9   10   15                                                  
CONECT   18   11   22   28   36                                             
CONECT   19   15   24   29   37                                             
CONECT   20   12   23   31   38                                             
CONECT   21   16   25   30   39                                             
CONECT   22   18   29   32                                                  
CONECT   23   20   30   33                                                  
CONECT   24   19   31   34                                                  
CONECT   25   21   31   35                                                  
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   18                                                            
CONECT   29   19   22                                                       
CONECT   30   21   23                                                       
CONECT   31   20   24   25                                                  
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

Synonyms

Value	Source
Cyclo(N-(lysyl-phenylalanyl)ornithyl-valyl)	MeSH
Cyclo(N-(lys-phe)-orn-val)	MeSH

Molecular Formula

C₂₅H₄₀N₆O₄

Average Mass

488.633

Monoisotopic Mass

488.311103792

IUPAC Name

2,6-diamino-N-{1-[(3S,6R)-6-(3-aminopropyl)-5-hydroxy-2-oxo-3-(propan-2-yl)-1,2,3,6-tetrahydropyrazin-1-yl]-1-oxo-3-phenylpropan-2-yl}hexanimidic acid

Traditional Name

2,6-diamino-N-{1-[(2R,5S)-2-(3-aminopropyl)-3-hydroxy-5-isopropyl-6-oxo-2,5-dihydropyrazin-1-yl]-1-oxo-3-phenylpropan-2-yl}hexanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCCCN)C(O)=NC([H])(CC1=CC=CC=C1)C(=O)N1C(=O)[C@@]([H])(N=C(O)[C@@]1([H])CCCN)C(C)C

InChI Identifier

InChI=1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/t18?,19?,20-,21+/m1/s1

InChI Key

NKNBNGMFQVMRAX-VFUGHAIPSA-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Monocyclic benzene moiety
1,4-diazinane
Fatty acyl
Benzenoid
Fatty amide
N-acyl-amine
Piperazine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organopnictogen compound
Primary amine
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	0.68	ALOGPS
logP	-3.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	133.99 m³·mol⁻¹	ChemAxon
Polarizability	53.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	494.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	405.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	261.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	329.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	316.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	178.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	601.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1026.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	249.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	160.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	752.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	176.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	137.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	177.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	604.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	88.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	268.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	627.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	728.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_1	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2824.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_2	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2139.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_3	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2260.55
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_4	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1307.39
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_5	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2302.26
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_6	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2626.67
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_7	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2392.2
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_8	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2125.69
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_9	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1478.95
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_10	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2104.2
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_11	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2404.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_12	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2699.96
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_13	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1071.04
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_14	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1834.73
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_15	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1400.86
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_16	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2157.99
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_17	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1943.92
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_18	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2530.91
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_19	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	1548.86
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_20	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1759.44
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_21	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1396.99
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_22	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1480.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_23	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1886.63
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_24	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	3309.19
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_25	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2125.6
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_26	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1381.57
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_27	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	882.206
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_28	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1760.4
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_29	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2071.86
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_30	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard non polar	2025-10-23	1592.27
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_31	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3217.46
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_32	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2388.36
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_33	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1919.14
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_34	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3789.76
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_35	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2930.68
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_36	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3547.19
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_37	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2836.37
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_38	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3160.24
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_39	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2765.84
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_40	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1580.84
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_41	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	726.701
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_42	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1540.67
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_43	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard non polar	2025-10-23	2228.78
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_44	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2992.56
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_45	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1334.81
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_46	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2596.12
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_47	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	607.362
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_48	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1522.83
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_49	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1736.0
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_50	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1387.97
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_51	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	718.608
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_52	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1190.69
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_53	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1082.45
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_54	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	763.292
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_55	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2544.23
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_56	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2951.64
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_57	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2063.69
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_58	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2842.54
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_59	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1221.38
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_60	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2131.58
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_61	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2483.16
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_62	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2380.38
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_63	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2597.49
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_64	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2562.96
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_65	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1543.56
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_66	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	259.174
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_67	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1629.8
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_68	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3403.13
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_69	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1791.44
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_70	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2807.3
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_71	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3040.15
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_72	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2063.6
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_73	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	68.2411
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_74	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1724.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_75	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	475.278
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_76	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1868.6
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_77	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2081.98
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_78	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2056.51
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_79	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1871.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_80	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1690.4
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_81	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1896.48
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_82	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1824.76
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_83	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3483.19
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_84	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1954.55
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_85	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2900.82
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_86	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1060.71
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_87	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1995.29
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_88	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2526.56
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_1	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	1348.95
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_2	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard polar	2025-10-23	1414.36
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_3	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2303.12
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_4	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	2401.49
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_5	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard polar	2025-10-23	2555.09
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_6	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	1629.98
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_7	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	1877.3
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_8	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1733.38
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_9	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	2716.84
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_10	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard polar	2025-10-23	1850.58
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_11	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1181.06
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_12	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	1574.55
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_13	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	3262.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_14	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1534.5
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_15	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2592.97
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_16	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	2688.14
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_17	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1878.37
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_18	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard polar	2025-10-23	875.868
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_19	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	2131.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_20	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2265.48
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_21	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	1883.83
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_22	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2554.48
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_23	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	2358.1
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_24	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	3004.01
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_25	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2061.46
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_26	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	3072.52
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_27	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1889.32
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_28	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2367.58
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_29	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	1801.2
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_30	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN)C1=O	standard polar	2025-10-23	1229.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_31	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2556.31
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_32	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2653.68
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_33	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2526.34
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_34	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	3321.02
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_35	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2597.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_36	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	971.499
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_37	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1286.86
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_38	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1958.36
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_39	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	3588.06
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_40	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	3044.73
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_41	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	3132.19
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_42	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	439.637
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_43	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN)C1=O	standard polar	2025-10-23	667.289
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_44	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2587.31
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_45	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1889.15
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_46	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1942.66
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_47	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1307.24
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_48	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1880.54
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_49	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1985.65
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_50	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	3081.41
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_51	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1812.22
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_52	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	748.064
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_53	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	3395.46
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_54	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2832.57
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_55	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1732.81
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_56	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1851.9
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_57	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	2303.12
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_58	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2526.18
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_59	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2390.93
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_60	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	3391.93
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_61	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2061.45
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_62	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2207.04
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_63	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2279.0
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_64	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2362.63
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_65	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2687.01
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_66	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2620.74
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_67	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2237.12
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_68	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1612.89
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_69	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2024.93
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_70	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN[Si](C)(C)C)C1=O	standard polar	2025-10-23	912.75
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_71	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1320.92
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_72	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1284.04
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_73	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1639.87
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_74	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2348.64
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_75	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2746.99
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_76	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1309.36
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_77	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1926.08
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_78	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1706.37
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_79	CC(C)[C@@H]1N=C(O)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2623.91
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_80	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1271.44
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_81	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	1759.14
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_82	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2092.28
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_83	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2862.2
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_84	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	3307.61
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_85	CC(C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CCCN)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	1140.84
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_86	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=O	standard polar	2025-10-23	2058.27
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_87	CC(C)[C@@H]1N=C(O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	2229.03
Gas Chromatography	Cyclo[N-(Lys-Phe)-Orn-Val]_TMS_88	CC(C)[C@@H]1N=C(O)[C@@H](CCCN[Si](C)(C)C)N(C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=O	standard polar	2025-10-23	690.582

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588564

PDB ID

Not Available

ChEBI ID

189185

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Cyclo[N-(Lys-Phe)-Orn-Val] (MMDBc0019708)

MOL for #<Metabolite:0x00007f9abde79be0>

3D MOL for #<Metabolite:0x00007f9abde79be0>

3D SDF for #<Metabolite:0x00007f9abde79be0>

3D-SDF for #<Metabolite:0x00007f9abde79be0>

PDB for #<Metabolite:0x00007f9abde79be0>

3D PDB for #<Metabolite:0x00007f9abde79be0>

SMILES for #<Metabolite:0x00007f9abde79be0>

INCHI for #<Metabolite:0x00007f9abde79be0>

Structure for #<Metabolite:0x00007f9abde79be0>

3D Structure for #<Metabolite:0x00007f9abde79be0>