MiMeDB: Showing metabocard for Pseudomonas fluorescens BTP2 Pyoverdin (MMDBc0009609)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:04:34 UTC

Update Date

2022-08-31 06:30:30 UTC

Metabolite ID

MMDBc0009609

Metabolite Identification

Common Name

Pseudomonas fluorescens BTP2 Pyoverdin

Description

Pseudomonas fluorescens BTP2 Pyoverdin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Pseudomonas fluorescens BTP2 Pyoverdin is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104042D          

 83 86  0  0  1  0            999 V2000
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M  END


  Mrv1652305152104042D          

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    9.0454  -10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204  -10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -9.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  2  0  0  0  0
 25 19  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 33  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 20  1  0  0  0  0
 43 34  1  0  0  0  0
 44 28  2  0  0  0  0
 45  9  1  0  0  0  0
 45 35  1  0  0  0  0
 46 14  1  4  0  0  0
 46 39  2  0  0  0  0
 47 21  1  4  0  0  0
 47 29  2  0  0  0  0
 20 48  1  1  0  0  0
 48 36  2  0  0  0  0
 23 49  1  6  0  0  0
 49 38  2  0  0  0  0
 22 50  1  6  0  0  0
 50 41  2  0  0  0  0
 51 30  2  0  0  0  0
 32 51  1  6  0  0  0
 31 52  1  6  0  0  0
 52 37  2  0  0  0  0
 33 53  1  1  0  0  0
 53 40  2  0  0  0  0
 54 10  1  0  0  0  0
 54 42  1  0  0  0  0
 55 24  1  0  0  0  0
 55 25  1  0  0  0  0
 55 35  1  0  0  0  0
 56 15  1  0  0  0  0
 57 16  1  0  0  0  0
 18 58  1  6  0  0  0
 59 26  1  0  0  0  0
 60 27  2  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  0  0  0  0
 30 63  1  4  0  0  0
 34 64  1  1  0  0  0
 36 65  1  4  0  0  0
 37 66  1  4  0  0  0
 38 67  1  4  0  0  0
 68 39  1  0  0  0  0
 40 69  1  4  0  0  0
 41 70  1  4  0  0  0
 71 42  2  0  0  0  0
 72 43  2  0  0  0  0
 73 43  1  0  0  0  0
 74 54  1  0  0  0  0
 18 75  1  6  0  0  0
 20 76  1  6  0  0  0
 22 77  1  6  0  0  0
 23 78  1  6  0  0  0
 79 24  1  0  0  0  0
 31 80  1  6  0  0  0
 32 81  1  1  0  0  0
 33 82  1  1  0  0  0
 34 83  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009609

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CO)N=C(O)C1([H])CCNC2=C(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC(O)=N)C(C)C)[C@]([H])(O)C(O)=O)C(O)=N[C@]([H])(CO)C(O)=N[C@@]1([H])CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N12O19/c1-17(2)31(52-37(66)23(16-57)49-38(67)24-8-9-45-35-21(47-29(62)7-6-28(44)61)11-19-12-26(59)27(60)13-25(19)55(24)35)40(69)53-33(34(64)43(72)73)39(68)46-14-30(63)51-32(18(3)58)41(70)50-22(15-56)36(65)48-20-5-4-10-54(74)42(20)71/h11-13,17-18,20,22-24,31-34,45,56-59,64,74H,4-10,14-16H2,1-3H3,(H2,44,61)(H,46,68)(H,47,62)(H,48,65)(H,49,67)(H,50,70)(H,51,63)(H,52,66)(H,53,69)(H,72,73)/t18-,20+,22-,23-,24?,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
PYHRNECAEOQSFO-QKKIUPTKSA-N

> <FORMULA>
C43H60N12O19

> <MOLECULAR_WEIGHT>
1049.018

> <EXACT_MASS>
1048.40976776

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
100.15580258946814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-{[(2S)-2-{[(2R)-1,3-dihydroxy-2-{[hydroxy(8-hydroxy-5-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl)methylidene]amino}propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-hydroxy-3-[({[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propanoic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-2.5778826416666676

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.793173688353604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3622952727982467

> <JCHEM_POLAR_SURFACE_AREA>
516.1300000000001

> <JCHEM_REFRACTIVITY>
274.92070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-{[(2S)-2-{[(2R)-1,3-dihydroxy-2-{[hydroxy(8-hydroxy-5-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-1-yl)methylidene]amino}propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-hydroxy-3-[({[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propanoic 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      10.725  -5.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.035  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.115 -20.212   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.735 -12.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.965 -13.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   6.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.105   5.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.275 -12.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.345 -13.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.735 -20.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105  -8.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.495  -6.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.345 -18.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.735 -14.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.965 -18.878   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.875  -6.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.105   7.796   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.875   3.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.115 -14.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.725  -8.208   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.115 -17.544   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.495 -12.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.725 -13.543   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.735 -17.544   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.415  -6.875   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.035 -12.209   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.495  -9.542   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.655 -17.544   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.275 -14.877   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.495 -14.877   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.565   7.796   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       4.565  -0.206   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      13.805 -13.543   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       6.105   2.461   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      19.965 -16.210   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       6.105  -5.541   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      18.425 -18.878   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      15.345 -16.210   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       9.185  -8.208   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      10.725 -10.876   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      23.045 -13.543   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       6.875  -1.540   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      19.965 -21.545   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.565  -8.208   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.805 -18.878   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.875   9.129   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.415   3.795   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.655 -14.877   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.185 -13.543   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.275 -17.544   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.185  -5.541   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.415  -4.207   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.805 -10.876   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.035  -9.542   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.425 -16.210   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      23.045 -16.210   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      13.035 -14.877   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.725 -16.210   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      24.585 -13.543   0.000  0.00  0.00           O+0
HETATM   75  H   UNK     0      16.885 -18.878   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      19.195 -14.877   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      21.505 -18.878   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.645  -8.208   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.645  -2.874   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.265  -8.208   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      14.575 -17.544   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.265 -13.543   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.955 -14.877   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    5   10                                                       
CONECT    5    4   20                                                       
CONECT    6    7   28                                                       
CONECT    7    6   29                                                       
CONECT    8    9   24                                                       
CONECT    9    8   45                                                       
CONECT   10    4   54                                                       
CONECT   11   19   21                                                       
CONECT   12   19   26                                                       
CONECT   13   25   27                                                       
CONECT   14   30   46                                                       
CONECT   15   22   56                                                       
CONECT   16   23   57                                                       
CONECT   17    1    2   31                                                  
CONECT   18    3   32   58   75                                             
CONECT   19   11   12   25                                                  
CONECT   20    5   42   48   76                                             
CONECT   21   11   35   47                                                  
CONECT   22   15   36   50   77                                             
CONECT   23   16   37   49   78                                             
CONECT   24    8   38   55   79                                             
CONECT   25   13   19   55                                                  
CONECT   26   12   27   59                                                  
CONECT   27   13   26   60                                                  
CONECT   28    6   44   61                                                  
CONECT   29    7   47   62                                                  
CONECT   30   14   51   63                                                  
CONECT   31   17   40   52   80                                             
CONECT   32   18   41   51   81                                             
CONECT   33   34   39   53   82                                             
CONECT   34   33   43   64   83                                             
CONECT   35   21   45   55                                                  
CONECT   36   22   48   65                                                  
CONECT   37   23   52   66                                                  
CONECT   38   24   49   67                                                  
CONECT   39   33   46   68                                                  
CONECT   40   31   53   69                                                  
CONECT   41   32   50   70                                                  
CONECT   42   20   54   71                                                  
CONECT   43   34   72   73                                                  
CONECT   44   28                                                            
CONECT   45    9   35                                                       
CONECT   46   14   39                                                       
CONECT   47   21   29                                                       
CONECT   48   20   36                                                       
CONECT   49   23   38                                                       
CONECT   50   22   41                                                       
CONECT   51   30   32                                                       
CONECT   52   31   37                                                       
CONECT   53   33   40                                                       
CONECT   54   10   42   74                                                  
CONECT   55   24   25   35                                                  
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   43                                                            
CONECT   74   54                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₆₀N₁₂O₁₉

Average Mass

1049.018

Monoisotopic Mass

1048.40976776

IUPAC Name

(2S,3S)-3-{[(2S)-2-{[(2R)-1,3-dihydroxy-2-{[hydroxy(8-hydroxy-5-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl)methylidene]amino}propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-hydroxy-3-[({[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propanoic acid

Traditional Name

(2S,3S)-3-{[(2S)-2-{[(2R)-1,3-dihydroxy-2-{[hydroxy(8-hydroxy-5-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-1-yl)methylidene]amino}propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-hydroxy-3-[({[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CO)N=C(O)C1([H])CCNC2=C(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC(O)=N)C(C)C)[C@]([H])(O)C(O)=O)C(O)=N[C@]([H])(CO)C(O)=N[C@@]1([H])CCCN(O)C1=O

InChI Identifier

InChI=1S/C43H60N12O19/c1-17(2)31(52-37(66)23(16-57)49-38(67)24-8-9-45-35-21(47-29(62)7-6-28(44)61)11-19-12-26(59)27(60)13-25(19)55(24)35)40(69)53-33(34(64)43(72)73)39(68)46-14-30(63)51-32(18(3)58)41(70)50-22(15-56)36(65)48-20-5-4-10-54(74)42(20)71/h11-13,17-18,20,22-24,31-34,45,56-59,64,74H,4-10,14-16H2,1-3H3,(H2,44,61)(H,46,68)(H,47,62)(H,48,65)(H,49,67)(H,50,70)(H,51,63)(H,52,66)(H,53,69)(H,72,73)/t18-,20+,22-,23-,24?,31+,32+,33+,34+/m1/s1

InChI Key

PYHRNECAEOQSFO-QKKIUPTKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Aspartic acid or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Hydroxyquinoline
Aminoquinoline
Quinoline
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Piperidinone
Delta-lactam
Fatty acyl
Benzenoid
Pyridine
Piperidine
N-acyl-amine
Monosaccharide
Hydroxy acid
Fatty amide
Alpha-hydroxy acid
Heteroaromatic compound
Vinylogous amide
Amino acid
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactam
Hydroxamic acid
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-2.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	516.13 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	274.92 m³·mol⁻¹	ChemAxon
Polarizability	100.16 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

Spectra

Not Available

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

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

78437325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585630

PDB ID

Not Available

ChEBI ID

Not Available

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 Pseudomonas fluorescens BTP2 Pyoverdin (MMDBc0009609)

MOL for #<Metabolite:0x0000556b6ad4e240>

3D MOL for #<Metabolite:0x0000556b6ad4e240>

3D SDF for #<Metabolite:0x0000556b6ad4e240>

3D-SDF for #<Metabolite:0x0000556b6ad4e240>

PDB for #<Metabolite:0x0000556b6ad4e240>

3D PDB for #<Metabolite:0x0000556b6ad4e240>

SMILES for #<Metabolite:0x0000556b6ad4e240>

INCHI for #<Metabolite:0x0000556b6ad4e240>

Structure for #<Metabolite:0x0000556b6ad4e240>

3D Structure for #<Metabolite:0x0000556b6ad4e240>