MiMeDB: Showing metabocard for Isopyoverdin (MMDBc0006451)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:39:13 UTC

Update Date

2022-08-31 06:25:23 UTC

Metabolite ID

MMDBc0006451

Metabolite Identification

Common Name

Isopyoverdin

Description

Isopyoverdin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Isopyoverdin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101392D          

 97100  0  0  1  0            999 V2000
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  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
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 23  9  1  0  0  0  0
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 55 26  1  4  0  0  0
 55 43  2  0  0  0  0
 56 28  1  4  0  0  0
 56 40  2  0  0  0  0
 57 35  1  4  0  0  0
 57 41  2  0  0  0  0
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 59 46  2  0  0  0  0
 60 37  1  4  0  0  0
 60 45  2  0  0  0  0
 61 14  1  0  0  0  0
 61 29  1  0  0  0  0
 61 39  1  0  0  0  0
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 66 30  1  0  0  0  0
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 68 32  2  0  0  0  0
 69 33  2  0  0  0  0
 70 33  1  0  0  0  0
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 72 40  1  0  0  0  0
 73 41  1  0  0  0  0
 74 42  1  0  0  0  0
 75 43  1  0  0  0  0
 76 44  1  0  0  0  0
 77 45  1  0  0  0  0
 78 46  1  0  0  0  0
 79 47  2  0  0  0  0
 80 48  2  0  0  0  0
 81 48  1  0  0  0  0
 82 49  2  0  0  0  0
 83 49  1  0  0  0  0
 84 62  1  0  0  0  0
 85 19  1  0  0  0  0
 86 20  1  0  0  0  0
 87 21  1  0  0  0  0
 88 23  1  0  0  0  0
 89 24  1  0  0  0  0
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 94 35  1  0  0  0  0
 95 36  1  0  0  0  0
 96 37  1  0  0  0  0
 97 38  1  0  0  0  0
M  CHG  3  50   1  51   1  52  -1
M  END


  Mrv1652305152101392D          

 97100  0  0  1  0            999 V2000
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  -12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
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 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
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 23  9  1  0  0  0  0
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 51 23  1  0  0  0  0
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 52 32  1  0  0  0  0
 53 25  1  0  0  0  0
 53 39  1  0  0  0  0
 54 24  1  4  0  0  0
 54 42  2  0  0  0  0
 55 26  1  4  0  0  0
 55 43  2  0  0  0  0
 56 28  1  4  0  0  0
 56 40  2  0  0  0  0
 57 35  1  4  0  0  0
 57 41  2  0  0  0  0
 58 34  1  4  0  0  0
 58 44  2  0  0  0  0
 59 36  1  4  0  0  0
 59 46  2  0  0  0  0
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 61 14  1  0  0  0  0
 61 29  1  0  0  0  0
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 85 19  1  0  0  0  0
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 87 21  1  0  0  0  0
 88 23  1  0  0  0  0
 89 24  1  0  0  0  0
 25 90  1  6  0  0  0
 91 26  1  0  0  0  0
 92 28  1  0  0  0  0
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 95 36  1  0  0  0  0
 96 37  1  0  0  0  0
 97 38  1  0  0  0  0
M  CHG  3  50   1  51   1  52  -1
M  END
> <DATABASE_ID>
MMDBc0006451

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(O)C([H])(N=C(O)C([H])(CCCC[NH3+])N=C(O)C([H])(CC(O)=O)N=C(O)[C@]1([H])CCN2C(N1)=C([N-]C(=O)CCC([H])([NH3+])C(O)=O)C=C1C=C(O)C(=O)C=C21)C(O)=NC([H])(C(O)=NC([H])(C(O)=NC([H])(C(O)=NC1([H])CCCN(O)C1=O)C([H])(C)O)C([H])(C)O)C([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1/t19?,20?,21?,23?,24?,25-,26?,28?,34?,35?,36?,37?,38?/m0/s1

> <INCHI_KEY>
PZQCHSXMTTXPQG-SKBYGJNKSA-O

> <FORMULA>
C49H72N13O22

> <MOLECULAR_WEIGHT>
1195.183

> <EXACT_MASS>
1194.490937431

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
117.78888695818661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1-{[5-azaniumyl-1-({1-[(2-carboxy-2-hydroxy-1-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl)-C-hydroxycarbonimidoyl]-N-(4-azaniumyl-4-carboxybutanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-aminide

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-4.202820862333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.750998821710683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.304885909681858

> <JCHEM_POLAR_SURFACE_AREA>
595.6400000000002

> <JCHEM_REFRACTIVITY>
318.86

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1-{[5-ammonio-1-({1-[(2-carboxy-2-hydroxy-1-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl)-C-hydroxycarbonimidoyl]-N-(4-ammonio-4-carboxybutanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-aminide

> <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     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0     -12.003   8.470   0.000  0.00  0.00           N+1
HETATM   51  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N-1
HETATM   53  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -20.005   6.930   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -12.003   2.310   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -17.338   8.470   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -16.004   4.620   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0     -24.006   6.160   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -20.005   2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -21.339   9.240   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -22.673   8.470   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -25.340   6.930   0.000  0.00  0.00           O+0
HETATM   85  H   UNK     0     -20.005  10.010   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.003   0.770   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -16.004   7.700   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.669   3.080   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -20.005   5.390   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -17.338  10.010   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -14.670   0.770   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -17.338   5.390   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -18.672   3.080   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -17.338   0.770   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5    7                                                       
CONECT    5    4   12                                                       
CONECT    6    8   13                                                       
CONECT    7    4   24                                                       
CONECT    8    6   26                                                       
CONECT    9   10   23                                                       
CONECT   10    9   32                                                       
CONECT   11   14   25                                                       
CONECT   12    5   50                                                       
CONECT   13    6   62                                                       
CONECT   14   11   61                                                       
CONECT   15   22   27                                                       
CONECT   16   22   30                                                       
CONECT   17   28   33                                                       
CONECT   18   29   31                                                       
CONECT   19    1   34   63   85                                             
CONECT   20    2   35   64   86                                             
CONECT   21    3   36   65   87                                             
CONECT   22   15   16   29                                                  
CONECT   23    9   48   51   88                                             
CONECT   24    7   41   54   89                                             
CONECT   25   11   40   53   90                                             
CONECT   26    8   47   55   91                                             
CONECT   27   15   39   52                                                  
CONECT   28   17   42   56   92                                             
CONECT   29   18   22   61                                                  
CONECT   30   16   31   66                                                  
CONECT   31   18   30   67                                                  
CONECT   32   10   52   68                                                  
CONECT   33   17   69   70                                                  
CONECT   34   19   43   58   93                                             
CONECT   35   20   45   57   94                                             
CONECT   36   21   44   59   95                                             
CONECT   37   38   46   60   96                                             
CONECT   38   37   49   71   97                                             
CONECT   39   27   53   61                                                  
CONECT   40   25   56   72                                                  
CONECT   41   24   57   73                                                  
CONECT   42   28   54   74                                                  
CONECT   43   34   55   75                                                  
CONECT   44   36   58   76                                                  
CONECT   45   35   60   77                                                  
CONECT   46   37   59   78                                                  
CONECT   47   26   62   79                                                  
CONECT   48   23   80   81                                                  
CONECT   49   38   82   83                                                  
CONECT   50   12                                                            
CONECT   51   23                                                            
CONECT   52   27   32                                                       
CONECT   53   25   39                                                       
CONECT   54   24   42                                                       
CONECT   55   26   43                                                       
CONECT   56   28   40                                                       
CONECT   57   35   41                                                       
CONECT   58   34   44                                                       
CONECT   59   36   46                                                       
CONECT   60   37   45                                                       
CONECT   61   14   29   39                                                  
CONECT   62   13   47   84                                                  
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   38                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   48                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   49                                                            
CONECT   84   62                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   28                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₇₂N₁₃O₂₂

Average Mass

1195.183

Monoisotopic Mass

1194.490937431

IUPAC Name

(3S)-3-[(1-{[5-azaniumyl-1-({1-[(2-carboxy-2-hydroxy-1-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl)-C-hydroxycarbonimidoyl]-N-(4-azaniumyl-4-carboxybutanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-aminide

Traditional Name

(3S)-3-[(1-{[5-ammonio-1-({1-[(2-carboxy-2-hydroxy-1-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl)-C-hydroxycarbonimidoyl]-N-(4-ammonio-4-carboxybutanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-aminide

CAS Registry Number

Not Available

SMILES

[H]C(C)(O)C([H])(N=C(O)C([H])(CCCC[NH3+])N=C(O)C([H])(CC(O)=O)N=C(O)[C@]1([H])CCN2C(N1)=C([N-]C(=O)CCC([H])([NH3+])C(O)=O)C=C1C=C(O)C(=O)C=C21)C(O)=NC([H])(C(O)=NC([H])(C(O)=NC([H])(C(O)=NC1([H])CCCN(O)C1=O)C([H])(C)O)C([H])(C)O)C([H])(O)C(O)=O

InChI Identifier

InChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1/t19?,20?,21?,23?,24?,25-,26?,28?,34?,35?,36?,37?,38?/m0/s1

InChI Key

PZQCHSXMTTXPQG-SKBYGJNKSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Aminoquinoline
Hydroxyquinoline
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Quinoline
Tricarboxylic acid or derivatives
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Piperidinone
Secondary aliphatic/aromatic amine
Fatty amide
Hydroxy acid
Monosaccharide
N-acyl-amine
Alpha-hydroxy acid
Piperidine
Pyridinium
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Lactam
Amino acid
Secondary carboxylic acid amide
Hydroxamic acid
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Azacycle
Organic oxygen compound
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Amine
Organooxygen compound
Organopnictogen compound
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	0.084 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-4.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	595.64 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	318.86 m³·mol⁻¹	ChemAxon
Polarizability	117.79 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	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

C00028410

Chemspider ID

78443813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584708

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 Isopyoverdin (MMDBc0006451)

MOL for #<Metabolite:0x00007fdb4c1c3318>

3D MOL for #<Metabolite:0x00007fdb4c1c3318>

3D SDF for #<Metabolite:0x00007fdb4c1c3318>

3D-SDF for #<Metabolite:0x00007fdb4c1c3318>

PDB for #<Metabolite:0x00007fdb4c1c3318>

3D PDB for #<Metabolite:0x00007fdb4c1c3318>

SMILES for #<Metabolite:0x00007fdb4c1c3318>

INCHI for #<Metabolite:0x00007fdb4c1c3318>

Structure for #<Metabolite:0x00007fdb4c1c3318>

3D Structure for #<Metabolite:0x00007fdb4c1c3318>