MiMeDB: Showing metabocard for (-)-6-deoxyoxysporidinone (MMDBc0005917)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:20:49 UTC

Update Date

2022-08-31 06:24:38 UTC

Metabolite ID

MMDBc0005917

Metabolite Identification

Common Name

(-)-6-deoxyoxysporidinone

Description

(-)-6-deoxyoxysporidinone belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on (-)-6-deoxyoxysporidinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101202D          

 40 42  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    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
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  1  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  2  0  0  0  0
 23  9  1  0  0  0  0
 23 24  1  6  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  6  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  2  0  0  0  0
 31 25  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 19 38  1  6  0  0  0
 23 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END


  Mrv1652305152101202D          

 40 42  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    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
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  1  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  2  0  0  0  0
 23  9  1  0  0  0  0
 23 24  1  6  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  6  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  2  0  0  0  0
 31 25  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 19 38  1  6  0  0  0
 23 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005917

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)[C@]1([H])O[C@@]([H])(CC[C@@]1([H])C)C1=C(O)C(=CN(C)C1=O)C1(O)CCC(=O)CC1)C([H])(C)CC([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3/b20-15+/t17?,18?,19-,23+,26-/m1/s1

> <INCHI_KEY>
HCEYJWLXDYOMJQ-ZYZGZXMFSA-N

> <FORMULA>
C28H43NO5

> <MOLECULAR_WEIGHT>
473.654

> <EXACT_MASS>
473.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45158666861197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(1-hydroxy-4-oxocyclohexyl)-1-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.154273913

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.092464848367918

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697675903044832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5471526517164476

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
135.8926

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(1-hydroxy-4-oxocyclohexyl)-1-methylpyridin-2-one

> <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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.649   3.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.742   6.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.188   3.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.281   5.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.926   4.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      20.005   3.850   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      11.387   4.781   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.388   5.295   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      14.670  -0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      17.338  -3.850   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      20.005   0.770   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      16.004  -1.540   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   29                                                            
CONECT    7    1   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   23                                                       
CONECT   10   12   21                                                       
CONECT   11   13   21                                                       
CONECT   12   10   28                                                       
CONECT   13   11   28                                                       
CONECT   14   17   18                                                       
CONECT   15   18   20   35                                                  
CONECT   16   22   29                                                       
CONECT   17    2    7   14   36                                             
CONECT   18    3   14   15   37                                             
CONECT   19    4    8   26   38                                             
CONECT   20    5   15   26                                                  
CONECT   21   10   11   30                                                  
CONECT   22   16   25   28                                                  
CONECT   23    9   24   34   39                                             
CONECT   24   23   25   27                                                  
CONECT   25   22   24   31                                                  
CONECT   26   19   20   34   40                                             
CONECT   27   24   29   32                                                  
CONECT   28   12   13   22   33                                             
CONECT   29    6   16   27                                                  
CONECT   30   21                                                            
CONECT   31   25                                                            
CONECT   32   27                                                            
CONECT   33   28                                                            
CONECT   34   23   26                                                       
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   23                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₃NO₅

Average Mass

473.654

Monoisotopic Mass

473.314123489

IUPAC Name

3-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(1-hydroxy-4-oxocyclohexyl)-1-methyl-1,2-dihydropyridin-2-one

Traditional Name

3-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(1-hydroxy-4-oxocyclohexyl)-1-methylpyridin-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)[C@]1([H])O[C@@]([H])(CC[C@@]1([H])C)C1=C(O)C(=CN(C)C1=O)C1(O)CCC(=O)CC1)C([H])(C)CC([H])(C)CC

InChI Identifier

InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3/b20-15+/t17?,18?,19-,23+,26-/m1/s1

InChI Key

HCEYJWLXDYOMJQ-ZYZGZXMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Hydroxypyridine
Pyridinone
Dihydropyridine
Pyridine
Oxane
Hydropyridine
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Lactam
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.08	ALOGPS
logP	4.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.89 m³·mol⁻¹	ChemAxon
Polarizability	54.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
Eukaryota/Fungi	Ascomycota	3	Human sputum; Human feces	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

C00038045

Chemspider ID

78442548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54689622

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 (-)-6-deoxyoxysporidinone (MMDBc0005917)

MOL for #<Metabolite:0x00007f46ce18ac60>

3D MOL for #<Metabolite:0x00007f46ce18ac60>

3D SDF for #<Metabolite:0x00007f46ce18ac60>

3D-SDF for #<Metabolite:0x00007f46ce18ac60>

PDB for #<Metabolite:0x00007f46ce18ac60>

3D PDB for #<Metabolite:0x00007f46ce18ac60>

SMILES for #<Metabolite:0x00007f46ce18ac60>

INCHI for #<Metabolite:0x00007f46ce18ac60>

Structure for #<Metabolite:0x00007f46ce18ac60>

3D Structure for #<Metabolite:0x00007f46ce18ac60>