MiMeDB: Showing metabocard for Bacilohydrin A (MMDBc0026902)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 16:34:35 UTC

Update Date

2022-08-31 06:52:22 UTC

MiMeDB ID

MMDBc0026902

Metabolite Identification

Common Name

Bacilohydrin A

Description

Bacilohydrin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Bacilohydrin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152118342D          

 83 83  0  0  1  0            999 V2000
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M  END


  Mrv1652305152118342D          

 83 83  0  0  1  0            999 V2000
   -7.1808    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2117    1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207    3.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911    1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706    1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 25  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 26  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 27  1  0  0  0  0
 33  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 34 13  1  0  0  0  0
 34 21  1  0  0  0  0
 35 12  1  6  0  0  0
 35 14  1  0  0  0  0
 36 22  1  1  0  0  0
 36 28  1  0  0  0  0
 37 23  1  6  0  0  0
 38 25  1  6  0  0  0
 39 26  1  1  0  0  0
 40 27  1  1  0  0  0
 41 29  1  1  0  0  0
 42 24  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 33  1  6  0  0  0
 46 35  1  6  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 41  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 42  2  0  0  0  0
 55 37  1  0  0  0  0
 55 43  2  0  0  0  0
 56 38  1  0  0  0  0
 56 47  2  0  0  0  0
 57 39  1  0  0  0  0
 57 48  2  0  0  0  0
 58 40  1  0  0  0  0
 58 49  2  0  0  0  0
 59 41  1  0  0  0  0
 59 52  2  0  0  0  0
 60 45  1  0  0  0  0
 60 50  2  0  0  0  0
 61 46  1  0  0  0  0
 61 51  2  0  0  0  0
 62 42  1  0  0  0  0
 43 63  1  4  0  0  0
 64 44  2  0  0  0  0
 65 44  1  0  0  0  0
 47 66  1  4  0  0  0
 48 67  1  4  0  0  0
 49 68  1  4  0  0  0
 50 69  1  4  0  0  0
 51 70  1  4  0  0  0
 52 71  1  4  0  0  0
 72 53  2  0  0  0  0
 73 36  1  0  0  0  0
 73 53  1  0  0  0  0
 74 34  1  0  0  0  0
 35 75  1  1  0  0  0
 36 76  1  1  0  0  0
 37 77  1  6  0  0  0
 38 78  1  6  0  0  0
 39 79  1  6  0  0  0
 40 80  1  6  0  0  0
 41 81  1  1  0  0  0
 45 82  1  1  0  0  0
 46 83  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0026902

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCC[C@]1([H])CC(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34?,35-,36+,37-,38-,39-,40-,41+,45+,46-/m0/s1

> <INCHI_KEY>
DQXBJVHTOJOVNL-NOVLQMAGSA-N

> <FORMULA>
C53H94N8O12

> <MOLECULAR_WEIGHT>
1035.379

> <EXACT_MASS>
1034.699120499

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
114.45797053020017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9R,12R,15S,18S,21S,25R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
12.069308984333336

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3879054130481525

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9604307493258175

> <JCHEM_POLAR_SURFACE_AREA>
335.81

> <JCHEM_REFRACTIVITY>
288.3847999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9R,12R,15S,18S,21S,25R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic 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     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.050  -3.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.803   5.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.813   7.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.316   9.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.950   7.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.128  -1.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.118  -4.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.583   5.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.216   3.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.737  -1.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.199  -2.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.842  -2.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.411   5.810   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.999   6.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.446   5.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.307   6.886   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.485  -2.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.091   1.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.346  -0.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.021   6.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.524   7.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.911  -2.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.791   3.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.417  -1.824   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.586   4.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.654   4.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.514   5.360   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.277  -0.521   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.138   0.782   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.824   7.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.771  -1.327   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.573   2.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.872   5.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.920  -0.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.940   4.777   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.781   1.142   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       0.412   8.567   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       2.210   3.307   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       6.229   4.640   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      10.297   4.417   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.495   0.422   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.563   0.199   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      13.148   3.251   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       5.634  -0.881   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0       3.062   8.870   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.979  -2.853   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.989  -0.384   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.219   2.171   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.664   6.526   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.985  -1.273   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.157   5.720   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.644   1.588   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.206   0.559   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.263  -2.598   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.566  -0.658   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0     -12.070  -0.540   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.625  -3.350   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.600   1.770   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.760   2.750   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.862   2.531   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.732   6.303   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.060  -1.464   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.930   2.308   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.998   2.085   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.001   1.228   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   32                                                            
CONECT    9   33                                                            
CONECT   10   33                                                            
CONECT   11   34                                                            
CONECT   12   35                                                            
CONECT   13    1   34                                                       
CONECT   14    2   35                                                       
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   34                                                       
CONECT   22   20   36                                                       
CONECT   23   24   37                                                       
CONECT   24   23   42                                                       
CONECT   25   30   38                                                       
CONECT   26   31   39                                                       
CONECT   27   32   40                                                       
CONECT   28   36   43                                                       
CONECT   29   41   44                                                       
CONECT   30    3    4   25                                                  
CONECT   31    5    6   26                                                  
CONECT   32    7    8   27                                                  
CONECT   33    9   10   45                                                  
CONECT   34   11   13   21   74                                             
CONECT   35   12   14   46   75                                             
CONECT   36   22   28   73   76                                             
CONECT   37   23   47   55   77                                             
CONECT   38   25   48   56   78                                             
CONECT   39   26   50   57   79                                             
CONECT   40   27   51   58   80                                             
CONECT   41   29   49   59   81                                             
CONECT   42   24   54   62                                                  
CONECT   43   28   55   63                                                  
CONECT   44   29   64   65                                                  
CONECT   45   33   52   60   82                                             
CONECT   46   35   53   61   83                                             
CONECT   47   37   56   66                                                  
CONECT   48   38   57   67                                                  
CONECT   49   41   58   68                                                  
CONECT   50   39   60   69                                                  
CONECT   51   40   61   70                                                  
CONECT   52   45   59   71                                                  
CONECT   53   46   72   73                                                  
CONECT   54   42                                                            
CONECT   55   37   43                                                       
CONECT   56   38   47                                                       
CONECT   57   39   48                                                       
CONECT   58   40   49                                                       
CONECT   59   41   52                                                       
CONECT   60   45   50                                                       
CONECT   61   46   51                                                       
CONECT   62   42                                                            
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   44                                                            
CONECT   66   47                                                            
CONECT   67   48                                                            
CONECT   68   49                                                            
CONECT   69   50                                                            
CONECT   70   51                                                            
CONECT   71   52                                                            
CONECT   72   53                                                            
CONECT   73   36   53                                                       
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   45                                                            
CONECT   83   46                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

Synonyms

Not Available

Chemical Formula

C₅₃H₉₄N₈O₁₂

Average Molecular Weight

1035.379

Monoisotopic Molecular Weight

1034.699120499

IUPAC Name

2-[(3S,6S,9R,12R,15S,18S,21S,25R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

Traditional Name

[(3S,6S,9R,12R,15S,18S,21S,25R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC)CCCCCCCC[C@]1([H])CC(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34?,35-,36+,37-,38-,39-,40-,41+,45+,46-/m0/s1

InChI Key

DQXBJVHTOJOVNL-NOVLQMAGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.0091 g/L	ALOGPS
logP	3.77	ALOGPS
logP	12.07	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	335.81 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	288.38 m³·mol⁻¹	ChemAxon
Polarizability	114.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683510

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 Bacilohydrin A (MMDBc0026902)

MOL for #<Metabolite:0x000055b769182a10>

3D MOL for #<Metabolite:0x000055b769182a10>

3D SDF for #<Metabolite:0x000055b769182a10>

3D-SDF for #<Metabolite:0x000055b769182a10>

PDB for #<Metabolite:0x000055b769182a10>

3D PDB for #<Metabolite:0x000055b769182a10>

SMILES for #<Metabolite:0x000055b769182a10>

INCHI for #<Metabolite:0x000055b769182a10>

Structure for #<Metabolite:0x000055b769182a10>

3D Structure for #<Metabolite:0x000055b769182a10>