MiMeDB: Showing metabocard for Pyoverdin Pf 2/2/1 (MMDBc0012184)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:47:49 UTC

Update Date

2022-08-31 06:34:09 UTC

Metabolite ID

MMDBc0012184

Metabolite Identification

Common Name

Pyoverdin Pf 2/2/1

Description

Pyoverdin Pf 2/2/1 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. Based on a literature review very few articles have been published on Pyoverdin Pf 2/2/1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105472D          

 82 85  0  0  0  0            999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    7.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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M  CHG  3  50   1  51   1  55  -1
M  END


  Mrv1652305152105472D          

 82 85  0  0  0  0            999 V2000
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    0.3551   11.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    9.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 13  1  0  0  0  0
 36 21  2  0  0  0  0
 36 27  1  0  0  0  0
 37 20  2  0  0  0  0
 38 21  1  0  0  0  0
 38 37  1  0  0  0  0
 39 11  1  0  0  0  0
 40 22  1  0  0  0  0
 41 12  1  0  0  0  0
 42 32  2  0  0  0  0
 43 28  1  0  0  0  0
 44 33  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 14  1  0  0  0  0
 51 16  1  0  0  0  0
 51 42  1  0  0  0  0
 52 15  1  4  0  0  0
 52 44  2  0  0  0  0
 53 22  1  4  0  0  0
 53 43  2  0  0  0  0
 54 29  1  4  0  0  0
 54 40  2  0  0  0  0
 55 32  1  0  0  0  0
 55 39  1  0  0  0  0
 56 28  1  4  0  0  0
 56 48  2  0  0  0  0
 57 30  1  4  0  0  0
 57 45  2  0  0  0  0
 58 31  1  4  0  0  0
 58 46  2  0  0  0  0
 59 33  1  4  0  0  0
 59 47  2  0  0  0  0
 60 34  1  4  0  0  0
 60 49  2  0  0  0  0
 61 17  1  0  0  0  0
 61 25  1  0  0  0  0
 62 18  1  0  0  0  0
 62 26  1  0  0  0  0
 63 35  1  0  0  0  0
 63 36  1  0  0  0  0
 63 42  1  0  0  0  0
 64 23  1  0  0  0  0
 65 24  1  0  0  0  0
 66 25  2  0  0  0  0
 67 26  2  0  0  0  0
 68 37  1  0  0  0  0
 69 38  2  0  0  0  0
 70 39  2  0  0  0  0
 71 40  1  0  0  0  0
 72 41  2  0  0  0  0
 73 41  1  0  0  0  0
 74 43  1  0  0  0  0
 75 44  1  0  0  0  0
 76 45  1  0  0  0  0
 77 46  1  0  0  0  0
 78 47  1  0  0  0  0
 79 48  1  0  0  0  0
 80 49  1  0  0  0  0
 81 61  1  0  0  0  0
 82 62  1  0  0  0  0
M  CHG  3  50   1  51   1  55  -1
M  END
> <DATABASE_ID>
MMDBc0012184

> <DATABASE_NAME>
MIME

> <SMILES>
[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CC[NH2+]C2=C([N-]C(=O)CCC(O)=O)C=C3C=C(O)C(=O)C=C3N12)C(O)=NCC(O)=NC(CCCN(O)C=O)C(O)=NC1CCCCN=C(O)C(CO)N=C(O)C(CCCN(O)C=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H72N14O19/c50-14-3-1-7-28(56-48(79)34(24-65)60-49(80)35-13-16-51-42-32(55-39(70)11-12-41(72)73)19-27-20-37(68)38(69)21-36(27)63(35)42)43(74)53-22-40(71)54-29(9-5-17-61(81)25-66)45(76)57-30-8-2-4-15-52-44(75)33(23-64)59-47(78)31(58-46(30)77)10-6-18-62(82)26-67/h19-21,25-26,28-31,33-35,64-65,81-82H,1-18,22-24,50H2,(H12,51,52,53,54,55,56,57,58,59,60,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1

> <INCHI_KEY>
MFDQLKLVRDAXEJ-UHFFFAOYSA-O

> <FORMULA>
C49H73N14O19

> <MOLECULAR_WEIGHT>
1162.201

> <EXACT_MASS>
1161.517092607

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
114.83052656558709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[1-({5-azaniumyl-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-[(3-carboxypropanoyl)azanidyl]-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-4-ium

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.793890731

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.136186913376133

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.726124194273562

> <JCHEM_POLAR_SURFACE_AREA>
530.6500000000002

> <JCHEM_REFRACTIVITY>
320.7446999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-({5-ammonio-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-[(3-carboxypropanoyl)azanidyl]-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-4-ium

> <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       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.800  13.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.469  15.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.296  18.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274  13.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.871  19.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.000  15.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.504  17.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.623  20.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.137  15.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.347  18.598   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.198  19.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.990  18.238   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.286  16.489   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.555  20.124   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM   51  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0      -4.207  17.295   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -12.003   5.390   0.000  0.00  0.00           N-1
HETATM   56  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       1.334  14.630   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       1.079  18.015   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.980  20.707   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -4.001   5.390   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       8.002  12.320   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       3.929  16.849   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -8.002   6.160   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      -4.831  21.872   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.563  14.740   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.670   5.390   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -16.004  10.780   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -1.564  17.655   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.724  15.937   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.663  21.066   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       5.147  17.792   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    9   17                                                       
CONECT    6   10   18                                                       
CONECT    7    1   28                                                       
CONECT    8    2   30                                                       
CONECT    9    5   29                                                       
CONECT   10    6   31                                                       
CONECT   11   12   39                                                       
CONECT   12   11   41                                                       
CONECT   13   16   35                                                       
CONECT   14    3   50                                                       
CONECT   15    4   52                                                       
CONECT   16   13   51                                                       
CONECT   17    5   61                                                       
CONECT   18    6   62                                                       
CONECT   19   27   32                                                       
CONECT   20   27   37                                                       
CONECT   21   36   38                                                       
CONECT   22   40   53                                                       
CONECT   23   33   64                                                       
CONECT   24   34   65                                                       
CONECT   25   61   66                                                       
CONECT   26   62   67                                                       
CONECT   27   19   20   36                                                  
CONECT   28    7   43   56                                                  
CONECT   29    9   45   54                                                  
CONECT   30    8   46   57                                                  
CONECT   31   10   47   58                                                  
CONECT   32   19   42   55                                                  
CONECT   33   23   44   59                                                  
CONECT   34   24   48   60                                                  
CONECT   35   13   49   63                                                  
CONECT   36   21   27   63                                                  
CONECT   37   20   38   68                                                  
CONECT   38   21   37   69                                                  
CONECT   39   11   55   70                                                  
CONECT   40   22   54   71                                                  
CONECT   41   12   72   73                                                  
CONECT   42   32   51   63                                                  
CONECT   43   28   53   74                                                  
CONECT   44   33   52   75                                                  
CONECT   45   29   57   76                                                  
CONECT   46   30   58   77                                                  
CONECT   47   31   59   78                                                  
CONECT   48   34   56   79                                                  
CONECT   49   35   60   80                                                  
CONECT   50   14                                                            
CONECT   51   16   42                                                       
CONECT   52   15   44                                                       
CONECT   53   22   43                                                       
CONECT   54   29   40                                                       
CONECT   55   32   39                                                       
CONECT   56   28   48                                                       
CONECT   57   30   45                                                       
CONECT   58   31   46                                                       
CONECT   59   33   47                                                       
CONECT   60   34   49                                                       
CONECT   61   17   25   81                                                  
CONECT   62   18   26   82                                                  
CONECT   63   35   36   42                                                  
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   61                                                            
CONECT   82   62                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₇₃N₁₄O₁₉

Average Mass

1162.201

Monoisotopic Mass

1161.517092607

IUPAC Name

1-{[1-({5-azaniumyl-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-[(3-carboxypropanoyl)azanidyl]-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-4-ium

Traditional Name

1-{[1-({5-ammonio-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-[(3-carboxypropanoyl)azanidyl]-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-4-ium

CAS Registry Number

Not Available

SMILES

[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CC[NH2+]C2=C([N-]C(=O)CCC(O)=O)C=C3C=C(O)C(=O)C=C3N12)C(O)=NCC(O)=NC(CCCN(O)C=O)C(O)=NC1CCCCN=C(O)C(CO)N=C(O)C(CCCN(O)C=O)N=C1O

InChI Identifier

InChI=1S/C49H72N14O19/c50-14-3-1-7-28(56-48(79)34(24-65)60-49(80)35-13-16-51-42-32(55-39(70)11-12-41(72)73)19-27-20-37(68)38(69)21-36(27)63(35)42)43(74)53-22-40(71)54-29(9-5-17-61(81)25-66)45(76)57-30-8-2-4-15-52-44(75)33(23-64)59-47(78)31(58-46(30)77)10-6-18-62(82)26-67/h19-21,25-26,28-31,33-35,64-65,81-82H,1-18,22-24,50H2,(H12,51,52,53,54,55,56,57,58,59,60,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1

InChI Key

MFDQLKLVRDAXEJ-UHFFFAOYSA-O

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
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Serine or derivatives
Aminoquinoline
Hydroxyquinoline
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Quinoline
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
N-acyl-amine
Pyridine
Pyridinium
Fatty acyl
Fatty amide
Benzenoid
Heteroaromatic compound
Amino acid
Carboxamide group
Lactam
Hydroxamic acid
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organic cation
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	0.062 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-2.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	530.65 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	320.74 m³·mol⁻¹	ChemAxon
Polarizability	114.83 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

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

78443807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586380

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 Pyoverdin Pf 2/2/1 (MMDBc0012184)

MOL for #<Metabolite:0x00007f46c9b3c6f0>

3D MOL for #<Metabolite:0x00007f46c9b3c6f0>

3D SDF for #<Metabolite:0x00007f46c9b3c6f0>

3D-SDF for #<Metabolite:0x00007f46c9b3c6f0>

PDB for #<Metabolite:0x00007f46c9b3c6f0>

3D PDB for #<Metabolite:0x00007f46c9b3c6f0>

SMILES for #<Metabolite:0x00007f46c9b3c6f0>

INCHI for #<Metabolite:0x00007f46c9b3c6f0>

Structure for #<Metabolite:0x00007f46c9b3c6f0>

3D Structure for #<Metabolite:0x00007f46c9b3c6f0>