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

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:45:12 UTC

Update Date

2022-08-31 06:45:47 UTC

Metabolite ID

MMDBc0019708

Metabolite Identification

Common Name

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

Description

Cyclo[N-(Lys-Phe)-Orn-Val], also known as cyclo(N-(lys-phe)-orn-val), 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 very few articles have been published on Cyclo[N-(Lys-Phe)-Orn-Val].

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

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

Metabolic Reactions

Not Available

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	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

References

Synthesis Reference

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:0x00007feccb22b798>

3D MOL for #<Metabolite:0x00007feccb22b798>

3D SDF for #<Metabolite:0x00007feccb22b798>

3D-SDF for #<Metabolite:0x00007feccb22b798>

PDB for #<Metabolite:0x00007feccb22b798>

3D PDB for #<Metabolite:0x00007feccb22b798>

SMILES for #<Metabolite:0x00007feccb22b798>

INCHI for #<Metabolite:0x00007feccb22b798>

Structure for #<Metabolite:0x00007feccb22b798>

3D Structure for #<Metabolite:0x00007feccb22b798>