MiMeDB: Showing metabocard for Ashimycin A (MMDBc0020727)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:52:37 UTC

Update Date

2022-08-31 06:47:06 UTC

Metabolite ID

MMDBc0020727

Metabolite Identification

Common Name

Ashimycin A

Description

Ashimycin A belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Ashimycin A is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112522D          

 69 72  0  0  1  0            999 V2000
    4.9177    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2836    3.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5371    5.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5749   -3.0221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8859    2.8148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4990    3.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8421    1.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0297   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0665   -4.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4443    1.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0177    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1262    5.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  3  1  6  0  0  0
  8  4  1  1  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
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 26  6  1  0  0  0  0
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  9 33  1  1  0  0  0
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 37  5  2  0  0  0  0
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 18 42  1  6  0  0  0
 43 22  2  0  0  0  0
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 47  6  1  0  0  0  0
 47 21  1  0  0  0  0
 48  7  1  0  0  0  0
 48 20  1  0  0  0  0
 49  8  1  0  0  0  0
 49 23  1  0  0  0  0
 17 50  1  1  0  0  0
 21 50  1  6  0  0  0
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 23 51  1  6  0  0  0
 19 52  1  1  0  0  0
 20 52  1  6  0  0  0
  6 53  1  1  0  0  0
  7 54  1  1  0  0  0
  8 55  1  6  0  0  0
  9 56  1  6  0  0  0
 10 57  1  6  0  0  0
 11 58  1  6  0  0  0
 12 59  1  1  0  0  0
 13 60  1  6  0  0  0
 14 61  1  1  0  0  0
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 16 63  1  6  0  0  0
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 18 65  1  1  0  0  0
 19 66  1  6  0  0  0
 20 67  1  1  0  0  0
 21 68  1  1  0  0  0
 23 69  1  1  0  0  0
M  END


  Mrv1652305152112522D          

 69 72  0  0  1  0            999 V2000
    4.9177    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 16  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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 26  5  1  1  0  0  0
 26  6  1  0  0  0  0
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  9 33  1  1  0  0  0
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 49 23  1  0  0  0  0
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  7 54  1  1  0  0  0
  8 55  1  6  0  0  0
  9 56  1  6  0  0  0
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 19 66  1  6  0  0  0
 20 67  1  1  0  0  0
 21 68  1  1  0  0  0
 23 69  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020727

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)O[C@]([H])(O[C@]2([H])[C@]([H])(O)[C@]([H])(O)[C@]([H])(NC(N)=N)[C@@]([H])(O)[C@]2([H])NC(N)=N)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]3(O)C(O)=O)[C@@]([H])(O)[C@]2([H])NC)[C@@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H47N7O18/c1-6-26(45,5-37)19(21(47-6)50-17-10(34-25(30)31)12(38)9(33-24(28)29)13(39)15(17)41)52-20-11(32-2)14(40)16(7(3-35)48-20)51-23-27(46,22(43)44)18(42)8(4-36)49-23/h5-21,23,32,35-36,38-42,45-46H,3-4H2,1-2H3,(H,43,44)(H4,28,29,33)(H4,30,31,34)/t6-,7-,8+,9+,10-,11-,12+,13+,14-,15+,16-,17-,18+,19+,20+,21+,23+,26+,27+/m0/s1

> <INCHI_KEY>
ILBIJYYHQHTSRJ-BYPLPWHCSA-N

> <FORMULA>
C27H47N7O18

> <MOLECULAR_WEIGHT>
757.704

> <EXACT_MASS>
757.297757701

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89348398833084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-{[(2S,3R,4S,5S,6R)-6-{[(2S,3S,4R,5S)-2-{[(1S,2S,3R,4R,5R,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-10.404744689852329

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.50316866760563

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8336133290609693

> <JCHEM_PKA_STRONGEST_BASIC>
11.328257981159899

> <JCHEM_POLAR_SURFACE_AREA>
427.6500000000001

> <JCHEM_REFRACTIVITY>
182.04590000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-{[(2S,3R,4S,5S,6R)-6-{[(2S,3S,4R,5S)-2-{[(1S,2S,3R,4R,5R,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic 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       9.180   1.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.150   1.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.407   6.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.908  10.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.439   3.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.263   5.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.003   9.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.974   3.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.142  -5.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.654   5.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.798   6.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.478   8.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.439   3.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.263   6.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.013   8.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.831  -7.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.389  -1.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.233   7.362   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.736  -5.963   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       9.457  -8.616   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      10.015  -3.310   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.294  -0.658   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.829   2.717   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       7.300  -7.048   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       7.857  -1.743   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       6.872   6.363   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.439  10.817   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.915   4.804   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.110  -4.556   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.236  -6.726   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.189   5.730   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.984  -3.912   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.943   7.791   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.787   4.753   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.769   6.538   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.500   3.339   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.798   6.217   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.583   4.303   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.537   9.732   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.794  -1.421   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.478   7.791   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       7.956   2.811   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.943   7.315   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.524   9.491   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.205  -5.802   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.484  -3.150   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.509   4.224   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.047  -4.234   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.610  -5.319   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.118   4.778   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.889  -2.667   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.334   6.761   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.326  -1.582   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.719   6.746   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.982   2.811   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.294   2.242   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.178   0.066   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.102   9.356   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   32                                                            
CONECT    3    7   35                                                       
CONECT    4    8   36                                                       
CONECT    5   26   37                                                       
CONECT    6    1   26   47   53                                             
CONECT    7    3   16   48   54                                             
CONECT    8    4   18   49   55                                             
CONECT    9   12   13   33   56                                             
CONECT   10   12   17   34   57                                             
CONECT   11   14   20   32   58                                             
CONECT   12    9   10   38   59                                             
CONECT   13    9   15   39   60                                             
CONECT   14   11   16   40   61                                             
CONECT   15   13   17   41   62                                             
CONECT   16    7   14   51   63                                             
CONECT   17   10   15   50   64                                             
CONECT   18    8   27   42   65                                             
CONECT   19   21   26   52   66                                             
CONECT   20   11   48   52   67                                             
CONECT   21   19   47   50   68                                             
CONECT   22   27   43   44                                                  
CONECT   23   27   49   51   69                                             
CONECT   24   28   29   33                                                  
CONECT   25   30   31   34                                                  
CONECT   26    5    6   19   45                                             
CONECT   27   18   22   23   46                                             
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   25                                                            
CONECT   32    2   11                                                       
CONECT   33    9   24                                                       
CONECT   34   10   25                                                       
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47    6   21                                                       
CONECT   48    7   20                                                       
CONECT   49    8   23                                                       
CONECT   50   17   21                                                       
CONECT   51   16   23                                                       
CONECT   52   19   20                                                       
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₇N₇O₁₈

Average Mass

757.704

Monoisotopic Mass

757.297757701

IUPAC Name

(2R,3S,4R,5R)-2-{[(2S,3R,4S,5S,6R)-6-{[(2S,3S,4R,5S)-2-{[(1S,2S,3R,4R,5R,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@]([H])(O[C@]2([H])[C@]([H])(O)[C@]([H])(O)[C@]([H])(NC(N)=N)[C@@]([H])(O)[C@]2([H])NC(N)=N)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]3(O)C(O)=O)[C@@]([H])(O)[C@]2([H])NC)[C@@]1(O)C=O

InChI Identifier

InChI=1S/C27H47N7O18/c1-6-26(45,5-37)19(21(47-6)50-17-10(34-25(30)31)12(38)9(33-24(28)29)13(39)15(17)41)52-20-11(32-2)14(40)16(7(3-35)48-20)51-23-27(46,22(43)44)18(42)8(4-36)49-23/h5-21,23,32,35-36,38-42,45-46H,3-4H2,1-2H3,(H,43,44)(H4,28,29,33)(H4,30,31,34)/t6-,7-,8+,9+,10-,11-,12+,13+,14-,15+,16-,17-,18+,19+,20+,21+,23+,26+,27+/m0/s1

InChI Key

ILBIJYYHQHTSRJ-BYPLPWHCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Cyclohexanol
Beta-hydroxy acid
Oxane
Hydroxy acid
Cyclitol or derivatives
Alpha-hydroxy acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Amino acid
Secondary alcohol
Guanidine
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	30.9 g/L	ALOGPS
logP	-2	ALOGPS
logP	-10	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	11.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	427.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.05 m³·mol⁻¹	ChemAxon
Polarizability	70.89 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	Actinobacteria	2		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

Not Available

Chemspider ID

78442949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588943

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 Ashimycin A (MMDBc0020727)

MOL for #<Metabolite:0x00007fdb50865b68>

3D MOL for #<Metabolite:0x00007fdb50865b68>

3D SDF for #<Metabolite:0x00007fdb50865b68>

3D-SDF for #<Metabolite:0x00007fdb50865b68>

PDB for #<Metabolite:0x00007fdb50865b68>

3D PDB for #<Metabolite:0x00007fdb50865b68>

SMILES for #<Metabolite:0x00007fdb50865b68>

INCHI for #<Metabolite:0x00007fdb50865b68>

Structure for #<Metabolite:0x00007fdb50865b68>

3D Structure for #<Metabolite:0x00007fdb50865b68>