MiMeDB: Showing metabocard for Pyoverdin 3/8/2 ATCC 13525 (MMDBc0014452)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:28:13 UTC

Update Date

2022-08-31 06:37:43 UTC

Metabolite ID

MMDBc0014452

Metabolite Identification

Common Name

Pyoverdin 3/8/2 ATCC 13525

Description

Pyoverdin 3/8/2 ATCC 13525 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. Pyoverdin 3/8/2 ATCC 13525 is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107282D          

 82 85  0  0  0  0            999 V2000
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   -1.6786    8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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 81 62  1  0  0  0  0
 82 63  1  0  0  0  0
M  CHG  3  50   1  51  -1  52   1
M  END


  Mrv1652305152107282D          

 82 85  0  0  0  0            999 V2000
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   -0.3593   12.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   10.7687    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 12  1  0  0  0  0
 41 22  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 39  1  0  0  0  0
 52 16  1  0  0  0  0
 52 42  1  0  0  0  0
 53 15  1  4  0  0  0
 53 44  2  0  0  0  0
 54 22  1  4  0  0  0
 54 43  2  0  0  0  0
 55 29  1  4  0  0  0
 55 41  2  0  0  0  0
 56 32  1  4  0  0  0
 56 40  2  0  0  0  0
 57 28  1  4  0  0  0
 57 48  2  0  0  0  0
 58 30  1  4  0  0  0
 58 45  2  0  0  0  0
 59 31  1  4  0  0  0
 59 46  2  0  0  0  0
 60 33  1  4  0  0  0
 60 47  2  0  0  0  0
 61 34  1  4  0  0  0
 61 49  2  0  0  0  0
 62 17  1  0  0  0  0
 62 25  1  0  0  0  0
 63 18  1  0  0  0  0
 63 26  1  0  0  0  0
 64 35  1  0  0  0  0
 64 36  1  0  0  0  0
 64 42  1  0  0  0  0
 65 23  1  0  0  0  0
 66 24  1  0  0  0  0
 67 25  2  0  0  0  0
 68 26  2  0  0  0  0
 69 37  1  0  0  0  0
 70 38  2  0  0  0  0
 71 39  2  0  0  0  0
 72 40  1  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 62  1  0  0  0  0
 82 63  1  0  0  0  0
M  CHG  3  50   1  51  -1  52   1
M  END
> <DATABASE_ID>
MMDBc0014452

> <DATABASE_NAME>
MIME

> <SMILES>
[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CC[NH2+]C2=C(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC([NH-])=O)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/C49H73N15O18/c50-14-3-1-7-28(57-48(79)34(24-66)61-49(80)35-13-16-52-42-32(56-40(72)12-11-39(51)71)19-27-20-37(69)38(70)21-36(27)64(35)42)43(74)54-22-41(73)55-29(9-5-17-62(81)25-67)45(76)58-30-8-2-4-15-53-44(75)33(23-65)60-47(78)31(59-46(30)77)10-6-18-63(82)26-68/h19-21,25-26,28-31,33-35,65-66,81-82H,1-18,22-24,50H2,(H13,51,52,53,54,55,56,57,58,59,60,61,69,70,71,72,73,74,75,76,77,78,79,80)/p+1

> <INCHI_KEY>
HMTZTKSXGHAMBT-UHFFFAOYSA-O

> <FORMULA>
C49H74N15O18

> <MOLECULAR_WEIGHT>
1161.217

> <EXACT_MASS>
1160.533077023

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
114.92457675488079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4-azanidyl-1-hydroxy-4-oxobutylidene)amino]-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}-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-4-ium

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-2.781229217666665

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.1559838356940864

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7353020369220795

> <JCHEM_POLAR_SURFACE_AREA>
536.9400000000002

> <JCHEM_REFRACTIVITY>
323.0885999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-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-[(4-azanidyl-1-hydroxy-4-oxobutylidene)amino]-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      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.133  15.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.803  17.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.962  21.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.608  16.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.463  21.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.333  18.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.180  22.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.957  22.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.823  22.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.681  20.908   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.531  22.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.005   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.323  20.548   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.047  18.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.888  22.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+1
HETATM   51  N   UNK     0     -20.005   3.850   0.000  0.00  0.00           N-1
HETATM   52  N   UNK     0     -12.003   3.850   0.000  0.00  0.00           N+1
HETATM   53  N   UNK     0      -5.541  19.605   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.334  13.090   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -14.670   5.390   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      -0.000  16.940   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -0.255  20.325   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -3.314  23.017   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -6.668   5.390   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.668  14.630   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       3.605  21.628   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      -6.165  24.182   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.248  21.987   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -10.669  12.320   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -21.339   6.160   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -16.004   7.700   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.898  19.965   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334  14.630   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.390  18.247   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.671  23.376   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.813  20.102   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   40                                                       
CONECT   13   16   35                                                       
CONECT   14    3   50                                                       
CONECT   15    4   53                                                       
CONECT   16   13   52                                                       
CONECT   17    5   62                                                       
CONECT   18    6   63                                                       
CONECT   19   27   32                                                       
CONECT   20   27   37                                                       
CONECT   21   36   38                                                       
CONECT   22   41   54                                                       
CONECT   23   33   65                                                       
CONECT   24   34   66                                                       
CONECT   25   62   67                                                       
CONECT   26   63   68                                                       
CONECT   27   19   20   36                                                  
CONECT   28    7   43   57                                                  
CONECT   29    9   45   55                                                  
CONECT   30    8   46   58                                                  
CONECT   31   10   47   59                                                  
CONECT   32   19   42   56                                                  
CONECT   33   23   44   60                                                  
CONECT   34   24   48   61                                                  
CONECT   35   13   49   64                                                  
CONECT   36   21   27   64                                                  
CONECT   37   20   38   69                                                  
CONECT   38   21   37   70                                                  
CONECT   39   11   51   71                                                  
CONECT   40   12   56   72                                                  
CONECT   41   22   55   73                                                  
CONECT   42   32   52   64                                                  
CONECT   43   28   54   74                                                  
CONECT   44   33   53   75                                                  
CONECT   45   29   58   76                                                  
CONECT   46   30   59   77                                                  
CONECT   47   31   60   78                                                  
CONECT   48   34   57   79                                                  
CONECT   49   35   61   80                                                  
CONECT   50   14                                                            
CONECT   51   39                                                            
CONECT   52   16   42                                                       
CONECT   53   15   44                                                       
CONECT   54   22   43                                                       
CONECT   55   29   41                                                       
CONECT   56   32   40                                                       
CONECT   57   28   48                                                       
CONECT   58   30   45                                                       
CONECT   59   31   46                                                       
CONECT   60   33   47                                                       
CONECT   61   34   49                                                       
CONECT   62   17   25   81                                                  
CONECT   63   18   26   82                                                  
CONECT   64   35   36   42                                                  
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
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   62                                                            
CONECT   82   63                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₇₄N₁₅O₁₈

Average Mass

1161.217

Monoisotopic Mass

1160.533077023

IUPAC Name

5-[(4-azanidyl-1-hydroxy-4-oxobutylidene)amino]-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}-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-[(4-azanidyl-1-hydroxy-4-oxobutylidene)amino]-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(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC([NH-])=O)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/C49H73N15O18/c50-14-3-1-7-28(57-48(79)34(24-66)61-49(80)35-13-16-52-42-32(56-40(72)12-11-39(51)71)19-27-20-37(69)38(70)21-36(27)64(35)42)43(74)54-22-41(73)55-29(9-5-17-62(81)25-67)45(76)58-30-8-2-4-15-53-44(75)33(23-65)60-47(78)31(59-46(30)77)10-6-18-63(82)26-68/h19-21,25-26,28-31,33-35,65-66,81-82H,1-18,22-24,50H2,(H13,51,52,53,54,55,56,57,58,59,60,61,69,70,71,72,73,74,75,76,77,78,79,80)/p+1

InChI Key

HMTZTKSXGHAMBT-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
Macrolactam
N-acyl-alpha amino acid or derivatives
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
Fatty amide
N-acyl-amine
Fatty acyl
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Lactam
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Amine
Organooxygen compound
Primary alcohol
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	0.071 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-2.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	536.94 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	323.09 m³·mol⁻¹	ChemAxon
Polarizability	114.92 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

78443809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587033

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 3/8/2 ATCC 13525 (MMDBc0014452)

MOL for #<Metabolite:0x00007fecf41930a0>

3D MOL for #<Metabolite:0x00007fecf41930a0>

3D SDF for #<Metabolite:0x00007fecf41930a0>

3D-SDF for #<Metabolite:0x00007fecf41930a0>

PDB for #<Metabolite:0x00007fecf41930a0>

3D PDB for #<Metabolite:0x00007fecf41930a0>

SMILES for #<Metabolite:0x00007fecf41930a0>

INCHI for #<Metabolite:0x00007fecf41930a0>

Structure for #<Metabolite:0x00007fecf41930a0>

3D Structure for #<Metabolite:0x00007fecf41930a0>