Showing metabocard for Pyoverdin Pf 3/4/3 (MMDBc0019983)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:58:42 UTC
Update Date2022-08-31 06:46:17 UTC
Metabolite IDMMDBc0019983
Metabolite Identification
Common NamePyoverdin Pf 3/4/3
DescriptionPyoverdin Pf 3/4/3 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 3/4/3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece85a4650>


  Mrv1652305152111582D          

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M  CHG  3  50   1  51   1  54  -1
M  END
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3D MOL for #<Metabolite:0x00007fece85a4650>

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3D SDF for #<Metabolite:0x00007fece85a4650>

  Mrv1652305152111582D          

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    0.1255    6.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    6.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    4.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9053    5.1573    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 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 13  1  0  0  0  0
 35 21  2  0  0  0  0
 35 27  1  0  0  0  0
 36 19  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 22  1  0  0  0  0
 40 11  1  0  0  0  0
 41 12  1  0  0  0  0
 42 36  2  0  0  0  0
 43 28  1  0  0  0  0
 44 32  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 33  1  0  0  0  0
 49 34  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  0  0  0  0
 54 39  1  0  0  0  0
 55 28  1  4  0  0  0
 55 48  2  0  0  0  0
 56 30  1  4  0  0  0
 56 45  2  0  0  0  0
 57 31  1  4  0  0  0
 57 46  2  0  0  0  0
 58 32  1  4  0  0  0
 58 47  2  0  0  0  0
 59 33  1  4  0  0  0
 59 49  2  0  0  0  0
 60 17  1  0  0  0  0
 60 25  1  0  0  0  0
 61 18  1  0  0  0  0
 61 26  1  0  0  0  0
 62 34  1  0  0  0  0
 62 35  1  0  0  0  0
 62 42  1  0  0  0  0
 63 36  1  0  0  0  0
 63 40  1  0  0  0  0
 63 41  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  2  0  0  0  0
 72 41  2  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 46  1  0  0  0  0
 77 47  1  0  0  0  0
 78 48  1  0  0  0  0
 79 49  1  0  0  0  0
 80 60  1  0  0  0  0
 81 61  1  0  0  0  0
M  CHG  3  50   1  51   1  54  -1
M  END
> <DATABASE_ID>
MMDBc0019983

> <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)N1C(=O)CCC1=O)C(O)=NCC(=O)[N-]C(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/C49H70N14O18/c50-14-3-1-7-28(55-48(78)33(24-65)59-49(79)34-13-16-51-42-36(63-40(71)11-12-41(63)72)19-27-20-37(68)38(69)21-35(27)62(34)42)43(73)53-22-39(70)54-29(9-5-17-60(80)25-66)45(75)56-30-8-2-4-15-52-44(74)32(23-64)58-47(77)31(57-46(30)76)10-6-18-61(81)26-67/h19-21,25-26,28-34,64-65,80-81H,1-18,22-24,50H2,(H10,51,52,53,54,55,56,57,58,59,68,69,70,73,74,75,76,77,78,79)/p+1

> <INCHI_KEY>
YSHOYXWMVXTWRN-UHFFFAOYSA-O

> <FORMULA>
C49H71N14O18

> <MOLECULAR_WEIGHT>
1144.186

> <EXACT_MASS>
1143.506527922

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
110.90644974501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[1-({5-azaniumyl-1-[(2-{[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]azanidyl}-2-oxoethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-4-ium

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-5.987962080669013

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.270721056396226

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.826146032605679

> <JCHEM_PKA_STRONGEST_BASIC>
10.20549755435624

> <JCHEM_POLAR_SURFACE_AREA>
498.14000000000016

> <JCHEM_REFRACTIVITY>
317.14519999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-({5-ammonio-1-[(2-{[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]azanidyl}-2-oxoethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-4-ium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fece85a4650>
Download
PDB for #<Metabolite:0x00007fece85a4650>
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       4.673   8.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.841   7.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.303   6.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.377   6.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.551  10.994   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.487   6.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.563   9.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.049   8.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.441  12.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.918   5.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.764  11.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.337  10.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.465   8.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.413   5.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.824   4.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.944   8.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.030  11.421   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.010   6.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.424  13.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.574  15.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.355  13.343   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.690   0.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.084   9.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.619  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.102   8.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.944  13.983   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.933  10.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.961  11.634   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.331   7.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.395   5.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.258   2.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.974  10.139   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.095  10.353   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.835  12.916   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.794  12.061   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.095  15.905   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.985  14.838   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.372  12.275   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.489  12.580   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.797  10.186   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.684  10.994   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.413  11.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.303   3.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.591  10.139   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.008   7.749   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.350   3.902   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.344  11.634   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.615  10.780   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.043   4.373   0.000  0.00  0.00           N+1
HETATM   51  N   UNK     0      -6.054   9.499   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0       9.779   3.231   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       6.522  10.353   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       9.852  12.702   0.000  0.00  0.00           N-1
HETATM   55  N   UNK     0       2.824  12.061   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      11.701   9.072   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.963   6.541   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      13.782   2.470   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -0.506   9.712   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      16.140  10.353   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      17.579   8.419   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -4.204  11.421   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -8.273  11.634   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      12.645  -0.392   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.714   7.577   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.729   9.712   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.058   7.435   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.725  17.400   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.506  15.265   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.262  13.343   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -9.438  14.119   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -7.934   8.911   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.783  12.916   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      11.871   4.886   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.112   9.712   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.607   9.167   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      15.874   4.125   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.234  12.702   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.245  12.275   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      15.770   8.858   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      16.623   9.627   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   40                                                       
CONECT   12   11   41                                                       
CONECT   13   16   34                                                       
CONECT   14    3   50                                                       
CONECT   15    4   52                                                       
CONECT   16   13   51                                                       
CONECT   17    5   60                                                       
CONECT   18    6   61                                                       
CONECT   19   27   36                                                       
CONECT   20   27   37                                                       
CONECT   21   35   38                                                       
CONECT   22   39   53                                                       
CONECT   23   32   64                                                       
CONECT   24   33   65                                                       
CONECT   25   60   66                                                       
CONECT   26   61   67                                                       
CONECT   27   19   20   35                                                  
CONECT   28    7   43   55                                                  
CONECT   29    9   45   54                                                  
CONECT   30    8   46   56                                                  
CONECT   31   10   47   57                                                  
CONECT   32   23   44   58                                                  
CONECT   33   24   48   59                                                  
CONECT   34   13   49   62                                                  
CONECT   35   21   27   62                                                  
CONECT   36   19   42   63                                                  
CONECT   37   20   38   68                                                  
CONECT   38   21   37   69                                                  
CONECT   39   22   54   70                                                  
CONECT   40   11   63   71                                                  
CONECT   41   12   63   72                                                  
CONECT   42   36   51   62                                                  
CONECT   43   28   53   73                                                  
CONECT   44   32   52   74                                                  
CONECT   45   29   56   75                                                  
CONECT   46   30   57   76                                                  
CONECT   47   31   58   77                                                  
CONECT   48   33   55   78                                                  
CONECT   49   34   59   79                                                  
CONECT   50   14                                                            
CONECT   51   16   42                                                       
CONECT   52   15   44                                                       
CONECT   53   22   43                                                       
CONECT   54   29   39                                                       
CONECT   55   28   48                                                       
CONECT   56   30   45                                                       
CONECT   57   31   46                                                       
CONECT   58   32   47                                                       
CONECT   59   33   49                                                       
CONECT   60   17   25   80                                                  
CONECT   61   18   26   81                                                  
CONECT   62   34   35   42                                                  
CONECT   63   36   40   41                                                  
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   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
CONECT   80   60                                                            
CONECT   81   61                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

Download
3D PDB for #<Metabolite:0x00007fece85a4650>
Download
SMILES for #<Metabolite:0x00007fece85a4650>
[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CC[NH2+]C2=C(C=C3C=C(O)C(=O)C=C3N12)N1C(=O)CCC1=O)C(O)=NCC(=O)[N-]C(CCCN(O)C=O)C(O)=NC1CCCCN=C(O)C(CO)N=C(O)C(CCCN(O)C=O)N=C1O
Download
INCHI for #<Metabolite:0x00007fece85a4650>
InChI=1S/C49H70N14O18/c50-14-3-1-7-28(55-48(78)33(24-65)59-49(79)34-13-16-51-42-36(63-40(71)11-12-41(63)72)19-27-20-37(68)38(69)21-35(27)62(34)42)43(73)53-22-39(70)54-29(9-5-17-60(80)25-66)45(75)56-30-8-2-4-15-52-44(74)32(23-64)58-47(77)31(57-46(30)76)10-6-18-61(81)26-67/h19-21,25-26,28-34,64-65,80-81H,1-18,22-24,50H2,(H10,51,52,53,54,55,56,57,58,59,68,69,70,73,74,75,76,77,78,79)/p+1
Download
SynonymsNot Available
Molecular FormulaC49H71N14O18
Average Mass1144.186
Monoisotopic Mass1143.506527922
IUPAC Name1-{[1-({5-azaniumyl-1-[(2-{[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]azanidyl}-2-oxoethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-4-ium
Traditional Name1-{[1-({5-ammonio-1-[(2-{[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]azanidyl}-2-oxoethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-4-ium
CAS Registry NumberNot Available
SMILES
[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CC[NH2+]C2=C(C=C3C=C(O)C(=O)C=C3N12)N1C(=O)CCC1=O)C(O)=NCC(=O)[N-]C(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/C49H70N14O18/c50-14-3-1-7-28(55-48(78)33(24-65)59-49(79)34-13-16-51-42-36(63-40(71)11-12-41(63)72)19-27-20-37(68)38(69)21-35(27)62(34)42)43(73)53-22-39(70)54-29(9-5-17-60(80)25-66)45(75)56-30-8-2-4-15-52-44(74)32(23-64)58-47(77)31(57-46(30)76)10-6-18-61(81)26-67/h19-21,25-26,28-34,64-65,80-81H,1-18,22-24,50H2,(H10,51,52,53,54,55,56,57,58,59,68,69,70,73,74,75,76,77,78,79)/p+1
InChI KeyYSHOYXWMVXTWRN-UHFFFAOYSA-O