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

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

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

MOL for #<Metabolite:0x00007fb7e85c65c8>

3D MOL for #<Metabolite:0x00007fb7e85c65c8>

3D SDF for #<Metabolite:0x00007fb7e85c65c8>

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PDB for #<Metabolite:0x00007fb7e85c65c8>

3D PDB for #<Metabolite:0x00007fb7e85c65c8>

SMILES for #<Metabolite:0x00007fb7e85c65c8>

INCHI for #<Metabolite:0x00007fb7e85c65c8>

Structure for #<Metabolite:0x00007fb7e85c65c8>

3D Structure for #<Metabolite:0x00007fb7e85c65c8>