MiMeDB: Showing metabocard for C-15 iturin A (MMDBc0012977)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:22:22 UTC

Update Date

2022-08-31 06:35:24 UTC

Metabolite ID

MMDBc0012977

Metabolite Identification

Common Name

C-15 iturin A

Description

C-15 iturin A 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. C-15 iturin A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106222D          

 84 86  0  0  1  0            999 V2000
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M  END


  Mrv1652305152106222D          

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    8.6091   -0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -1.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -0.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -2.2809    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
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  2  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  6  0  0  0
 32 21  1  6  0  0  0
 33 23  1  6  0  0  0
 34 24  1  1  0  0  0
 35 25  1  1  0  0  0
 36 26  1  1  0  0  0
 37 13  1  0  0  0  0
 38 19  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 22  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  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 31  1  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 41  2  0  0  0  0
 54 29  1  4  0  0  0
 54 47  2  0  0  0  0
 55 33  1  0  0  0  0
 55 42  2  0  0  0  0
 56 31  1  0  0  0  0
 56 45  2  0  0  0  0
 57 32  1  0  0  0  0
 57 44  2  0  0  0  0
 58 34  1  0  0  0  0
 58 43  2  0  0  0  0
 59 35  1  0  0  0  0
 59 48  2  0  0  0  0
 60 36  1  0  0  0  0
 60 46  2  0  0  0  0
 61 20  1  0  0  0  0
 61 37  1  0  0  0  0
 61 49  1  0  0  0  0
 62 26  1  0  0  0  0
 63 30  1  0  0  0  0
 64 38  1  0  0  0  0
 65 39  1  0  0  0  0
 66 40  1  0  0  0  0
 67 41  1  0  0  0  0
 42 68  1  4  0  0  0
 43 69  1  4  0  0  0
 44 70  1  4  0  0  0
 45 71  1  4  0  0  0
 46 72  1  4  0  0  0
 73 47  1  0  0  0  0
 48 74  1  4  0  0  0
 75 49  2  0  0  0  0
 76 27  1  0  0  0  0
 77 29  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  1  0  0  0
 33 80  1  6  0  0  0
 34 81  1  1  0  0  0
 35 82  1  1  0  0  0
 36 83  1  6  0  0  0
 37 84  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012977

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCC1([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/C49H76N12O14/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t27?,29?,31-,32+,33-,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
UZIRWCBDDZAYTQ-UROJDDOBSA-N

> <FORMULA>
C49H76N12O14

> <MOLECULAR_WEIGHT>
1057.217

> <EXACT_MASS>
1056.560395175

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
111.44721388815414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,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-(9-methylundecyl)-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>
1.39

> <JCHEM_LOGP>
4.691136180666666

> <ALOGPS_LOGS>
-4.19

> <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>
312.9014999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,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-(9-methylundecyl)-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     -13.317  -3.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.650  -4.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.984  -2.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.315  -3.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.981  -2.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.649  -2.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.648  -3.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.983  -3.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.314  -2.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.152  -5.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.316  -2.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.020  -3.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.624  -5.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.537   5.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.154   3.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.221   6.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.837   4.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.754   0.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.787   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.809  -3.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.820   3.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.317  -0.886   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.434   2.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.804   2.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.320  -4.284   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.303  -4.967   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.650  -3.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.504   4.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.353  -2.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.870   5.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.404  -0.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.787   1.933   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.609   1.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.770   1.076   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.353  -2.744   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.337  -3.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -3.601   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.137   2.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.022   3.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.487   3.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.637  -5.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.311   0.281   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.104   1.134   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.120   1.991   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.120   1.817   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.003  -3.485   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.020  -2.628   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.020  -2.802   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.720  -1.320   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.454   1.701   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -0.216   2.472   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       9.521   4.954   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      10.603  -6.622   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.670  -3.369   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.110   1.598   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      13.437   1.018   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       5.437   1.192   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.454   1.875   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      10.670  -3.543   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.687  -2.686   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      14.687  -2.860   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0       3.953  -5.708   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.554   6.667   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      16.171   4.039   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.847   4.919   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.137   2.674   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      11.987  -4.342   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.223   0.153   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.070  -0.406   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.270   3.275   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.154   3.356   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.970  -5.025   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.053  -1.089   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.054  -1.262   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.070  -0.579   0.000  0.00  0.00           O+0
HETATM   76  H   UNK     0     -11.984  -4.110   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.337  -4.110   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.370  -2.061   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.470   2.731   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.784  -0.285   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.737  -0.464   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.387  -1.205   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.987  -4.168   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      14.730  -4.258   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1   27                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10   13   20                                                       
CONECT   11    8   27                                                       
CONECT   12    9   29                                                       
CONECT   13   10   37                                                       
CONECT   14   16   28                                                       
CONECT   15   17   28                                                       
CONECT   16   14   30                                                       
CONECT   17   15   30                                                       
CONECT   18   19   31                                                       
CONECT   19   18   38                                                       
CONECT   20   10   61                                                       
CONECT   21   28   32                                                       
CONECT   22   29   42                                                       
CONECT   23   33   39                                                       
CONECT   24   34   40                                                       
CONECT   25   35   41                                                       
CONECT   26   36   62                                                       
CONECT   27    2    3   11   76                                             
CONECT   28   14   15   21                                                  
CONECT   29   12   22   54   77                                             
CONECT   30   16   17   63                                                  
CONECT   31   18   49   56   78                                             
CONECT   32   21   43   57   79                                             
CONECT   33   23   44   55   80                                             
CONECT   34   24   45   58   81                                             
CONECT   35   25   46   59   82                                             
CONECT   36   26   47   60   83                                             
CONECT   37   13   48   61   84                                             
CONECT   38   19   50   64                                                  
CONECT   39   23   51   65                                                  
CONECT   40   24   52   66                                                  
CONECT   41   25   53   67                                                  
CONECT   42   22   55   68                                                  
CONECT   43   32   58   69                                                  
CONECT   44   33   57   70                                                  
CONECT   45   34   56   71                                                  
CONECT   46   35   60   72                                                  
CONECT   47   36   54   73                                                  
CONECT   48   37   59   74                                                  
CONECT   49   31   61   75                                                  
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   29   47                                                       
CONECT   55   33   42                                                       
CONECT   56   31   45                                                       
CONECT   57   32   44                                                       
CONECT   58   34   43                                                       
CONECT   59   35   48                                                       
CONECT   60   36   46                                                       
CONECT   61   20   37   49                                                  
CONECT   62   26                                                            
CONECT   63   30                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
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   27                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₇₆N₁₂O₁₄

Average Mass

1057.217

Monoisotopic Mass

1056.560395175

IUPAC Name

3-[(3R,6S,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-(9-methylundecyl)-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,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-(9-methylundecyl)-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)CCCCCCCCC1([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/C49H76N12O14/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t27?,29?,31-,32+,33-,34+,35+,36-,37-/m0/s1

InChI Key

UZIRWCBDDZAYTQ-UROJDDOBSA-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	0.068 g/L	ALOGPS
logP	1.39	ALOGPS
logP	4.69	ChemAxon
logS	-4.2	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	22	ChemAxon
Refractivity	312.9 m³·mol⁻¹	ChemAxon
Polarizability	111.45 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

78437771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101589795

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 C-15 iturin A (MMDBc0012977)

MOL for #<Metabolite:0x00007f46cb68e7c8>

3D MOL for #<Metabolite:0x00007f46cb68e7c8>

3D SDF for #<Metabolite:0x00007f46cb68e7c8>

3D-SDF for #<Metabolite:0x00007f46cb68e7c8>

PDB for #<Metabolite:0x00007f46cb68e7c8>

3D PDB for #<Metabolite:0x00007f46cb68e7c8>

SMILES for #<Metabolite:0x00007f46cb68e7c8>

INCHI for #<Metabolite:0x00007f46cb68e7c8>

Structure for #<Metabolite:0x00007f46cb68e7c8>

3D Structure for #<Metabolite:0x00007f46cb68e7c8>