MiMeDB: Showing metabocard for Bacilosarcin A (MMDBc0018924)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:04:30 UTC

Update Date

2022-08-31 06:44:39 UTC

Metabolite ID

MMDBc0018924

Metabolite Identification

Common Name

Bacilosarcin A

Description

Bacilosarcin A belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Bacilosarcin A is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111042D          

 40 43  0  0  1  0            999 V2000
    6.0544    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    9.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    9.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    9.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    8.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    8.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    7.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    5.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9032    8.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    7.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5110    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    8.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    5.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    4.8898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7210    6.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    3.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3043    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    4.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    5.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    6.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    7.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    8.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    6.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    7.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    5.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  1  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 24 23  1  0  0  0  0
 13 25  1  1  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 19 30  1  6  0  0  0
 21 31  1  4  0  0  0
 32 22  2  0  0  0  0
 24 33  1  6  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  6  0  0  0
 16 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END


  Mrv1652305152111042D          

 40 43  0  0  1  0            999 V2000
    6.0544    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    9.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    9.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    9.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    8.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    8.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    7.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    5.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9032    8.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    7.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5110    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    8.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    5.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    4.8898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7210    6.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    3.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3043    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    4.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    5.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    6.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    7.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    8.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    6.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    7.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    5.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  1  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 24 23  1  0  0  0  0
 13 25  1  1  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 19 30  1  6  0  0  0
 21 31  1  4  0  0  0
 32 22  2  0  0  0  0
 24 33  1  6  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  6  0  0  0
 16 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018924

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1)[C@@]1([H])O[C@](C)(O)[C@]2(C)N[C@@]1([H])CC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

> <INCHI_KEY>
FNOUTZPNCRDLBF-LRFYNWOCSA-N

> <FORMULA>
C24H33N3O8

> <MOLECULAR_WEIGHT>
491.541

> <EXACT_MASS>
491.226765035

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22637541748634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.8647778630898295

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.201392496537806

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4031890411893997

> <JCHEM_PKA_STRONGEST_BASIC>
3.853314017481252

> <JCHEM_POLAR_SURFACE_AREA>
173.42999999999998

> <JCHEM_REFRACTIVITY>
123.50519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic 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      11.302  16.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.611  13.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.833   4.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.782   6.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.376  18.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864  18.053   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.287  17.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.725  15.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.750  16.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.410   9.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.213  14.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263  16.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.636  14.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.833   9.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.686  15.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.149  14.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.821   7.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.174  15.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  10.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.255   9.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.946  11.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.572  13.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.833   5.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.255   6.282   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.035  12.793   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.330   7.705   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.410   6.282   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.597  14.786   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.281   7.705   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.832   9.818   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.458  12.103   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.483  12.900   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.456   4.755   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.060  13.590   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.845   7.705   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.238  15.768   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.833  11.257   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.547  13.192   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.857  10.615   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.166   8.039   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   15                                                       
CONECT    8   11   13                                                       
CONECT    9   12   16                                                       
CONECT   10   14   17                                                       
CONECT   11    1    2    8                                                  
CONECT   12    6    9   18                                                  
CONECT   13    8   16   25   36                                             
CONECT   14   10   20   26   37                                             
CONECT   15    7   18   28                                                  
CONECT   16    9   13   34   38                                             
CONECT   17   10   27   29                                                  
CONECT   18   12   15   22                                                  
CONECT   19   20   21   30   39                                             
CONECT   20   14   19   35   40                                             
CONECT   21   19   25   31                                                  
CONECT   22   18   32   34                                                  
CONECT   23    3   24   26   27                                             
CONECT   24    4   23   33   35                                             
CONECT   25   13   21                                                       
CONECT   26   14   23                                                       
CONECT   27   17   23                                                       
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   24                                                            
CONECT   34   16   22                                                       
CONECT   35   20   24                                                       
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₃N₃O₈

Average Mass

491.541

Monoisotopic Mass

491.226765035

IUPAC Name

(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

Traditional Name

(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1)[C@@]1([H])O[C@](C)(O)[C@]2(C)N[C@@]1([H])CC(O)=N2

InChI Identifier

InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

InChI Key

FNOUTZPNCRDLBF-LRFYNWOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
1,3-diazinane
Morpholine
Oxazinane
Benzenoid
Vinylogous acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Hemiacetal
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Oxacycle
Azacycle
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.074 g/L	ALOGPS
logP	0.57	ALOGPS
logP	1.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.4	ChemAxon
pKa (Strongest Basic)	3.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.51 m³·mol⁻¹	ChemAxon
Polarizability	49.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

27023652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24905973

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 Bacilosarcin A (MMDBc0018924)

MOL for #<Metabolite:0x00007fed15216538>

3D MOL for #<Metabolite:0x00007fed15216538>

3D SDF for #<Metabolite:0x00007fed15216538>

3D-SDF for #<Metabolite:0x00007fed15216538>

PDB for #<Metabolite:0x00007fed15216538>

3D PDB for #<Metabolite:0x00007fed15216538>

SMILES for #<Metabolite:0x00007fed15216538>

INCHI for #<Metabolite:0x00007fed15216538>

Structure for #<Metabolite:0x00007fed15216538>

3D Structure for #<Metabolite:0x00007fed15216538>