MiMeDB: Showing metabocard for Bacilosarcin B (MMDBc0002245)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:42:07 UTC

Update Date

2022-08-31 06:19:06 UTC

Metabolite ID

MMDBc0002245

Metabolite Identification

Common Name

Bacilosarcin B

Description

Bacilosarcin B belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Bacilosarcin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122422D          

 41 43  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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  3  1  1  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  6  0  0  0
 16  7  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  1  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  1  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  6  0  0  0
 24 12  1  0  0  0  0
 25 18  2  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
 14 27  1  1  0  0  0
 27 22  2  0  0  0  0
 28 16  1  0  0  0  0
 29 18  1  0  0  0  0
 20 30  1  6  0  0  0
 22 31  1  4  0  0  0
 32 23  2  0  0  0  0
 24 33  1  1  0  0  0
 34 17  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 12 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 17 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  1  0  0  0
M  END


  Mrv1652305142122422D          

 41 43  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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  3  1  1  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  6  0  0  0
 16  7  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  1  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  1  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  6  0  0  0
 24 12  1  0  0  0  0
 25 18  2  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
 14 27  1  1  0  0  0
 27 22  2  0  0  0  0
 28 16  1  0  0  0  0
 29 18  1  0  0  0  0
 20 30  1  6  0  0  0
 22 31  1  4  0  0  0
 32 23  2  0  0  0  0
 24 33  1  1  0  0  0
 34 17  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 12 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 17 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002245

> <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@]([H])(C)N[C@@]1([H])CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N3O8/c1-11(2)8-14(17-9-13-6-5-7-16(28)19(13)23(32)34-17)27-22(31)20(30)21-15(10-18(25)29)26-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,26,28,30,33H,8-10H2,1-4H3,(H2,25,29)(H,27,31)/t12-,14-,15-,17-,20-,21-,24-/m0/s1

> <INCHI_KEY>
RLVCRTWJOZGNEF-SHJDBJNPSA-N

> <FORMULA>
C24H35N3O8

> <MOLECULAR_WEIGHT>
493.557

> <EXACT_MASS>
493.242415099

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2355225522722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2S,3S,5S,6S)-6-hydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-5,6-dimethylmorpholin-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-2.427868099664647

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.6083110832304337

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.232651539945956

> <JCHEM_PKA_STRONGEST_BASIC>
12.631412968936202

> <JCHEM_POLAR_SURFACE_AREA>
184.91999999999996

> <JCHEM_REFRACTIVITY>
135.6518

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2S,3S,5S,6S)-6-hydroxy-3-(C-hydroxycarbonimidoylmethyl)-5,6-dimethylmorpholin-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.819  -6.663   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.809  -8.377   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   13                                                       
CONECT    7    5   16                                                       
CONECT    8   11   14                                                       
CONECT    9   13   17                                                       
CONECT   10   15   18                                                       
CONECT   11    1    2    8                                                  
CONECT   12    3   24   26   36                                             
CONECT   13    6    9   19                                                  
CONECT   14    8   17   27   37                                             
CONECT   15   10   21   26   38                                             
CONECT   16    7   19   28                                                  
CONECT   17    9   14   34   39                                             
CONECT   18   10   25   29                                                  
CONECT   19   13   16   23                                                  
CONECT   20   21   22   30   40                                             
CONECT   21   15   20   35   41                                             
CONECT   22   20   27   31                                                  
CONECT   23   19   32   34                                                  
CONECT   24    4   12   33   35                                             
CONECT   25   18                                                            
CONECT   26   12   15                                                       
CONECT   27   14   22                                                       
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   17   23                                                       
CONECT   35   21   24                                                       
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₅N₃O₈

Average Mass

493.557

Monoisotopic Mass

493.242415099

IUPAC Name

(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2S,3S,5S,6S)-6-hydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-5,6-dimethylmorpholin-2-yl]ethanimidic acid

Traditional Name

(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2S,3S,5S,6S)-6-hydroxy-3-(C-hydroxycarbonimidoylmethyl)-5,6-dimethylmorpholin-2-yl]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@]([H])(C)N[C@@]1([H])CC(O)=N

InChI Identifier

InChI=1S/C24H35N3O8/c1-11(2)8-14(17-9-13-6-5-7-16(28)19(13)23(32)34-17)27-22(31)20(30)21-15(10-18(25)29)26-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,26,28,30,33H,8-10H2,1-4H3,(H2,25,29)(H,27,31)/t12-,14-,15-,17-,20-,21-,24-/m0/s1

InChI Key

RLVCRTWJOZGNEF-SHJDBJNPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Morpholine
Oxazinane
Benzenoid
1,3-aminoalcohol
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Hemiacetal
Lactone
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.087 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-2.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	12.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.65 m³·mol⁻¹	ChemAxon
Polarizability	49.24 Å³	ChemAxon
Number of Rings	3	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

C00048628

Chemspider ID

27023653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24905928

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 B (MMDBc0002245)

MOL for #<Metabolite:0x00007fece4030dd0>

3D MOL for #<Metabolite:0x00007fece4030dd0>

3D SDF for #<Metabolite:0x00007fece4030dd0>

3D-SDF for #<Metabolite:0x00007fece4030dd0>

PDB for #<Metabolite:0x00007fece4030dd0>

3D PDB for #<Metabolite:0x00007fece4030dd0>

SMILES for #<Metabolite:0x00007fece4030dd0>

INCHI for #<Metabolite:0x00007fece4030dd0>

Structure for #<Metabolite:0x00007fece4030dd0>

3D Structure for #<Metabolite:0x00007fece4030dd0>