MiMeDB: Showing metabocard for Iturin A-8 (MMDBc0014170)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:17:21 UTC

Update Date

2022-08-31 06:37:20 UTC

Metabolite ID

MMDBc0014170

Metabolite Identification

Common Name

Iturin A-8

Description

Iturin A-8 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 Iturin A-8.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107172D          

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M  END


  Mrv1652305152107172D          

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    4.2699   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8484   -2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -0.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -2.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 14  1  6  0  0  0
 31 24  1  0  0  0  0
 32 18  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  6  0  0  0
 34 23  1  6  0  0  0
 35 25  1  6  0  0  0
 36 26  1  1  0  0  0
 37 27  1  1  0  0  0
 38 28  1  1  0  0  0
 39 15  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 24  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 33  1  0  0  0  0
 52 40  2  0  0  0  0
 53 41  2  0  0  0  0
 54 42  2  0  0  0  0
 55 43  2  0  0  0  0
 56 31  1  0  0  0  0
 56 49  2  0  0  0  0
 57 35  1  0  0  0  0
 57 44  2  0  0  0  0
 58 33  1  0  0  0  0
 58 47  2  0  0  0  0
 59 34  1  0  0  0  0
 59 46  2  0  0  0  0
 60 36  1  0  0  0  0
 60 45  2  0  0  0  0
 61 37  1  0  0  0  0
 61 50  2  0  0  0  0
 62 38  1  0  0  0  0
 62 48  2  0  0  0  0
 63 22  1  0  0  0  0
 63 39  1  0  0  0  0
 63 51  1  0  0  0  0
 64 28  1  0  0  0  0
 65 32  1  0  0  0  0
 66 40  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 44 70  1  4  0  0  0
 45 71  1  4  0  0  0
 46 72  1  4  0  0  0
 47 73  1  4  0  0  0
 48 74  1  4  0  0  0
 49 75  1  4  0  0  0
 50 76  1  4  0  0  0
 77 51  2  0  0  0  0
 78 29  1  0  0  0  0
 31 79  1  1  0  0  0
 33 80  1  6  0  0  0
 34 81  1  1  0  0  0
 35 82  1  6  0  0  0
 36 83  1  1  0  0  0
 37 84  1  1  0  0  0
 38 85  1  6  0  0  0
 39 86  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014170

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCCC[C@]1([H])CC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(=O)N2CCC[C@@]2([H])C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C51H80N12O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t29?,31-,33+,34-,35+,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
SYWSRNVDWIDEAD-KVGPBQSJSA-N

> <FORMULA>
C51H80N12O14

> <MOLECULAR_WEIGHT>
1085.271

> <EXACT_MASS>
1084.591695304

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
116.20349981330465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-3,13,19-tris[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
5.580273510666665

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1684752171735466

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.73488160525595

> <JCHEM_POLAR_SURFACE_AREA>
465.2200000000002

> <JCHEM_REFRACTIVITY>
322.1034999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-3,13,19-tris(C-hydroxycarbonimidoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -15.984  -3.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.317  -4.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.650  -2.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.648  -2.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.315  -3.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.982  -3.398   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.981  -2.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.316  -2.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.647  -3.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.649  -3.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.314  -2.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.153  -5.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.983  -2.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.020  -3.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.625  -5.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.538   5.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.154   3.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.221   6.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.838   4.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.754   0.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.788   1.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.809  -3.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.821   3.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.317  -0.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.435   2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.804   2.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.321  -4.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.304  -5.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.317  -3.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.504   4.213   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.354  -2.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.871   5.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.404  -0.579   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.788   1.875   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.610   1.187   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.771   1.018   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.354  -2.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.337  -3.485   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  -3.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.138   2.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.023   3.331   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.488   3.356   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.637  -5.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.312   0.223   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.104   1.076   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.121   1.933   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.121   1.759   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.004  -3.543   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.021  -2.686   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.021  -2.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.721  -1.378   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      17.455   1.643   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -0.215   2.414   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       9.521   4.896   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.604  -6.680   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.671  -3.427   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       1.111   1.540   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      13.438   0.960   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       5.438   1.134   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       9.454   1.817   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      10.671  -3.601   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.687  -2.744   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      14.688  -2.918   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       3.954  -5.766   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.554   6.609   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.171   3.982   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.848   4.861   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.138   2.616   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.987  -4.400   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.223   0.095   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.071  -0.464   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       3.271   3.217   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.155   3.299   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.971  -5.083   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.054  -1.147   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.054  -1.320   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      16.071  -0.637   0.000  0.00  0.00           O+0
HETATM   78  H   UNK     0     -14.650  -4.168   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.337  -4.168   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.371  -2.119   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.471   2.674   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.784  -0.343   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.738  -0.522   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.387  -1.262   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.987  -4.226   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      14.730  -4.316   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1   29                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12   15   22                                                       
CONECT   13   10   29                                                       
CONECT   14   11   31                                                       
CONECT   15   12   39                                                       
CONECT   16   18   30                                                       
CONECT   17   19   30                                                       
CONECT   18   16   32                                                       
CONECT   19   17   32                                                       
CONECT   20   21   33                                                       
CONECT   21   20   40                                                       
CONECT   22   12   63                                                       
CONECT   23   30   34                                                       
CONECT   24   31   44                                                       
CONECT   25   35   41                                                       
CONECT   26   36   42                                                       
CONECT   27   37   43                                                       
CONECT   28   38   64                                                       
CONECT   29    2    3   13   78                                             
CONECT   30   16   17   23                                                  
CONECT   31   14   24   56   79                                             
CONECT   32   18   19   65                                                  
CONECT   33   20   51   58   80                                             
CONECT   34   23   45   59   81                                             
CONECT   35   25   46   57   82                                             
CONECT   36   26   47   60   83                                             
CONECT   37   27   48   61   84                                             
CONECT   38   28   49   62   85                                             
CONECT   39   15   50   63   86                                             
CONECT   40   21   52   66                                                  
CONECT   41   25   53   67                                                  
CONECT   42   26   54   68                                                  
CONECT   43   27   55   69                                                  
CONECT   44   24   57   70                                                  
CONECT   45   34   60   71                                                  
CONECT   46   35   59   72                                                  
CONECT   47   36   58   73                                                  
CONECT   48   37   62   74                                                  
CONECT   49   38   56   75                                                  
CONECT   50   39   61   76                                                  
CONECT   51   33   63   77                                                  
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   31   49                                                       
CONECT   57   35   44                                                       
CONECT   58   33   47                                                       
CONECT   59   34   46                                                       
CONECT   60   36   45                                                       
CONECT   61   37   50                                                       
CONECT   62   38   48                                                       
CONECT   63   22   39   51                                                  
CONECT   64   28                                                            
CONECT   65   32                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   46                                                            
CONECT   73   47                                                            
CONECT   74   48                                                            
CONECT   75   49                                                            
CONECT   76   50                                                            
CONECT   77   51                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

Synonyms

Not Available

Molecular Formula

C₅₁H₈₀N₁₂O₁₄

Average Mass

1085.271

Monoisotopic Mass

1084.591695304

IUPAC Name

3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-3,13,19-tris[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

Traditional Name

3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-3,13,19-tris(C-hydroxycarbonimidoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC)CCCCCCCCCC[C@]1([H])CC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(=O)N2CCC[C@@]2([H])C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N1

InChI Identifier

InChI=1S/C51H80N12O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t29?,31-,33+,34-,35+,36-,37-,38+,39+/m1/s1

InChI Key

SYWSRNVDWIDEAD-KVGPBQSJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	1.63	ALOGPS
logP	5.58	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	465.22 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	322.1 m³·mol⁻¹	ChemAxon
Polarizability	116.2 Å³	ChemAxon
Number of Rings	3	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	Firmicutes	1	Human	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

9041351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10866068

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 Iturin A-8 (MMDBc0014170)

MOL for #<Metabolite:0x00007fecf04cce00>

3D MOL for #<Metabolite:0x00007fecf04cce00>

3D SDF for #<Metabolite:0x00007fecf04cce00>

3D-SDF for #<Metabolite:0x00007fecf04cce00>

PDB for #<Metabolite:0x00007fecf04cce00>

3D PDB for #<Metabolite:0x00007fecf04cce00>

SMILES for #<Metabolite:0x00007fecf04cce00>

INCHI for #<Metabolite:0x00007fecf04cce00>

Structure for #<Metabolite:0x00007fecf04cce00>

3D Structure for #<Metabolite:0x00007fecf04cce00>