MiMeDB: Showing metabocard for Iturin A-7 (MMDBc0008977)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:38:07 UTC

Update Date

2025-10-07 16:05:32 UTC

Metabolite ID

MMDBc0008977

Metabolite Identification

Common Name

Iturin A-7

Description

Iturin A-7 is a lipopeptide antibiotic belonging to the iturin class of compounds. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103382D          

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M  END


  Mrv1652305152103382D          

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    8.6095   -0.3415    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  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 13  1  0  0  0  0
 29 16  2  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  6  0  0  0
 30 24  1  0  0  0  0
 31 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  6  0  0  0
 33 23  1  6  0  0  0
 34 25  1  6  0  0  0
 35 26  1  1  0  0  0
 36 27  1  1  0  0  0
 37 28  1  1  0  0  0
 38 15  1  0  0  0  0
 39 21  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 24  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 38  1  0  0  0  0
 50 32  1  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 42  2  0  0  0  0
 55 30  1  0  0  0  0
 55 48  2  0  0  0  0
 56 34  1  0  0  0  0
 56 43  2  0  0  0  0
 57 32  1  0  0  0  0
 57 46  2  0  0  0  0
 58 33  1  0  0  0  0
 58 45  2  0  0  0  0
 59 35  1  0  0  0  0
 59 44  2  0  0  0  0
 60 36  1  0  0  0  0
 60 49  2  0  0  0  0
 61 37  1  0  0  0  0
 61 47  2  0  0  0  0
 62 22  1  0  0  0  0
 62 38  1  0  0  0  0
 62 50  1  0  0  0  0
 63 28  1  0  0  0  0
 64 31  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
 68 42  1  0  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
 47 73  1  4  0  0  0
 48 74  1  4  0  0  0
 49 75  1  4  0  0  0
 76 50  2  0  0  0  0
 30 77  1  1  0  0  0
 32 78  1  6  0  0  0
 33 79  1  1  0  0  0
 34 80  1  6  0  0  0
 35 81  1  1  0  0  0
 36 82  1  1  0  0  0
 37 83  1  6  0  0  0
 38 84  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008977

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@@]([H])(CCCCCCCCCCCCC)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(CC(O)=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C50H78N12O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-24-43(69)56-34(25-40(52)66)45(71)58-33(23-29-16-18-31(64)19-17-29)44(70)59-35(26-41(53)67)46(72)57-32(20-21-39(51)65)50(76)62-22-13-15-38(62)49(75)60-36(27-42(54)68)47(73)61-37(28-63)48(74)55-30/h16-19,30,32-38,63-64H,2-15,20-28H2,1H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
NZQWPBDCMOEBJS-QOUWYBMRSA-N

> <FORMULA>
C50H78N12O14

> <MOLECULAR_WEIGHT>
1071.244

> <EXACT_MASS>
1070.57604524

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
114.35977758306049

> <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]-23-oxo-9-tridecyl-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>
1.51

> <JCHEM_LOGP>
5.293254414333333

> <ALOGPS_LOGS>
-4.30

> <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>
317.5548999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-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]-23-oxo-9-tridecyl-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     -14.650  -2.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.317  -3.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.983  -2.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.649  -3.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.316  -2.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.982  -3.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.648  -2.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.315  -3.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.981  -2.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.647  -3.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.314  -2.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.153  -5.366   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       5.504   4.213   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.354  -2.628   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.871   5.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.404  -0.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.788   1.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.610   1.187   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.771   1.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.354  -2.802   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.337  -3.485   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -3.659   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.138   2.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.023   3.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.488   3.356   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.637  -5.140   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.312   0.223   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.104   1.076   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.121   1.933   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.121   1.759   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.004  -3.543   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.021  -2.686   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.021  -2.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.721  -1.378   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      17.455   1.643   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -0.215   2.414   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       9.521   4.896   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      10.604  -6.680   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       2.671  -3.427   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       1.111   1.540   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.438   0.960   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       5.438   1.134   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.454   1.817   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      10.671  -3.601   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       6.687  -2.744   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      14.688  -2.918   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       3.954  -5.766   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.554   6.609   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.171   3.982   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.848   4.861   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.138   2.616   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.987  -4.400   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.223   0.095   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.071  -0.464   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.271   3.217   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      12.155   3.299   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       7.971  -5.083   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.054  -1.147   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.054  -1.320   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      16.071  -0.637   0.000  0.00  0.00           O+0
HETATM   77  H   UNK     0       1.337  -4.168   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.371  -2.119   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.471   2.674   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.784  -0.343   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.738  -0.522   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.387  -1.262   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.987  -4.226   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      14.730  -4.316   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   22                                                       
CONECT   14   12   30                                                       
CONECT   15   13   38                                                       
CONECT   16   18   29                                                       
CONECT   17   19   29                                                       
CONECT   18   16   31                                                       
CONECT   19   17   31                                                       
CONECT   20   21   32                                                       
CONECT   21   20   39                                                       
CONECT   22   13   62                                                       
CONECT   23   29   33                                                       
CONECT   24   30   43                                                       
CONECT   25   34   40                                                       
CONECT   26   35   41                                                       
CONECT   27   36   42                                                       
CONECT   28   37   63                                                       
CONECT   29   16   17   23                                                  
CONECT   30   14   24   55   77                                             
CONECT   31   18   19   64                                                  
CONECT   32   20   50   57   78                                             
CONECT   33   23   44   58   79                                             
CONECT   34   25   45   56   80                                             
CONECT   35   26   46   59   81                                             
CONECT   36   27   47   60   82                                             
CONECT   37   28   48   61   83                                             
CONECT   38   15   49   62   84                                             
CONECT   39   21   51   65                                                  
CONECT   40   25   52   66                                                  
CONECT   41   26   53   67                                                  
CONECT   42   27   54   68                                                  
CONECT   43   24   56   69                                                  
CONECT   44   33   59   70                                                  
CONECT   45   34   58   71                                                  
CONECT   46   35   57   72                                                  
CONECT   47   36   61   73                                                  
CONECT   48   37   55   74                                                  
CONECT   49   38   60   75                                                  
CONECT   50   32   62   76                                                  
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   30   48                                                       
CONECT   56   34   43                                                       
CONECT   57   32   46                                                       
CONECT   58   33   45                                                       
CONECT   59   35   44                                                       
CONECT   60   36   49                                                       
CONECT   61   37   47                                                       
CONECT   62   22   38   50                                                  
CONECT   63   28                                                            
CONECT   64   31                                                            
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   50                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₈N₁₂O₁₄

Average Mass

1071.244

Monoisotopic Mass

1070.57604524

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]-23-oxo-9-tridecyl-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]-23-oxo-9-tridecyl-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@@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@@]([H])(CCCCCCCCCCCCC)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(CC(O)=N)N=C2O

InChI Identifier

InChI=1S/C50H78N12O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-24-43(69)56-34(25-40(52)66)45(71)58-33(23-29-16-18-31(64)19-17-29)44(70)59-35(26-41(53)67)46(72)57-32(20-21-39(51)65)50(76)62-22-13-15-38(62)49(75)60-36(27-42(54)68)47(73)61-37(28-63)48(74)55-30/h16-19,30,32-38,63-64H,2-15,20-28H2,1H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1

InChI Key

NZQWPBDCMOEBJS-QOUWYBMRSA-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
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
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	0.054 g/L	ALOGPS
logP	1.51	ALOGPS
logP	5.29	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	317.55 m³·mol⁻¹	ChemAxon
Polarizability	114.36 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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	720.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	370.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	629.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	545.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	493.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	174.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1984.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	1049.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	180.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	207.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	285.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	203.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	193.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	41.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	249.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	259.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	483.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1099.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1015.2

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

C00037355

Chemspider ID

9248319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11073170

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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-7 (MMDBc0008977)

MOL for #<Metabolite:0x00007f9a7d641a08>

3D MOL for #<Metabolite:0x00007f9a7d641a08>

3D SDF for #<Metabolite:0x00007f9a7d641a08>

3D-SDF for #<Metabolite:0x00007f9a7d641a08>

PDB for #<Metabolite:0x00007f9a7d641a08>

3D PDB for #<Metabolite:0x00007f9a7d641a08>

SMILES for #<Metabolite:0x00007f9a7d641a08>

INCHI for #<Metabolite:0x00007f9a7d641a08>

Structure for #<Metabolite:0x00007f9a7d641a08>

3D Structure for #<Metabolite:0x00007f9a7d641a08>