MiMeDB: Showing metabocard for (-)-4,6'-anhydrooxysporidinone (MMDBc0005614)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:08:47 UTC

Update Date

2022-08-31 06:24:12 UTC

Metabolite ID

MMDBc0005614

Metabolite Identification

Common Name

(-)-4,6'-anhydrooxysporidinone

Description

(-)-4,6'-anhydrooxysporidinone 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 (-)-4,6'-anhydrooxysporidinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101082D          

 41 44  0  0  1  0            999 V2000
   -0.7558   -6.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -6.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -5.1116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213   -5.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.9401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -4.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -7.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -6.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -5.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -2.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -3.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -4.7686    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
 11 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  1  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22  9  1  0  0  0  0
 23 14  1  0  0  0  0
 22 24  1  6  0  0  0
 25 18  1  0  0  0  0
 25 19  1  6  0  0  0
 26 21  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 27  1  0  0  0  0
 30 20  2  0  0  0  0
 31 27  2  0  0  0  0
 28 32  1  1  0  0  0
 33 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 13  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 18 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  1  0  0  0
 25 41  1  1  0  0  0
M  END


  Mrv1652305152101082D          

 41 44  0  0  1  0            999 V2000
   -0.7558   -6.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -6.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -5.1116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213   -5.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.9401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -4.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -7.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -6.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -5.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -2.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -3.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -4.7686    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
 11 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  1  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22  9  1  0  0  0  0
 23 14  1  0  0  0  0
 22 24  1  6  0  0  0
 25 18  1  0  0  0  0
 25 19  1  6  0  0  0
 26 21  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 27  1  0  0  0  0
 30 20  2  0  0  0  0
 31 27  2  0  0  0  0
 28 32  1  1  0  0  0
 33 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 13  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 18 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  1  0  0  0
 25 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005614

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)[C@]1([H])O[C@@]([H])(CC[C@@]1([H])C)C1=C2O[C@]3([H])CC(=O)CC[C@]3(O)C2=CN(C)C1=O)C([H])(C)CC([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3/b19-13+/t16?,17?,18-,22+,23-,25-,28+/m1/s1

> <INCHI_KEY>
HIEAPHJQEBHMLL-YKXVSDKYSA-N

> <FORMULA>
C28H41NO5

> <MOLECULAR_WEIGHT>
471.638

> <EXACT_MASS>
471.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.823341137243915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R)-6-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-2,6-diene-5,11-dione

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.8666822239999976

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.345390203053444

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.040406055771744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2752751094021493

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
133.59

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R)-6-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-2,6-diene-5,11-dione

> <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      -1.411 -12.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.602 -13.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.139 -12.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.212 -11.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.676 -11.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.894  -1.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.380 -11.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.767  -8.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.291  -6.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.157 -10.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.693 -10.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.126 -12.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.663 -11.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.736  -9.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.200 -10.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.774  -4.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.785  -6.612   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.230  -9.222   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.863  -2.539   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      -0.732  -4.324   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.846  -4.324   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.413  -1.956   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.754  -7.757   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.557  -5.733   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.217  -8.581   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.096 -13.159   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.632 -12.335   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.706 -10.686   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.815  -5.468   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.991  -6.334   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.724  -8.901   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   29                                                            
CONECT    7    1   16                                                       
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10   11   20                                                       
CONECT   11   10   28                                                       
CONECT   12   16   17                                                       
CONECT   13   17   19   35                                                  
CONECT   14   20   23                                                       
CONECT   15   21   29                                                       
CONECT   16    2    7   12   36                                             
CONECT   17    3   12   13   37                                             
CONECT   18    4    8   25   38                                             
CONECT   19    5   13   25                                                  
CONECT   20   10   14   30                                                  
CONECT   21   15   26   28                                                  
CONECT   22    9   24   33   39                                             
CONECT   23   14   28   34   40                                             
CONECT   24   22   26   27                                                  
CONECT   25   18   19   33   41                                             
CONECT   26   21   24   34                                                  
CONECT   27   24   29   31                                                  
CONECT   28   11   21   23   32                                             
CONECT   29    6   15   27                                                  
CONECT   30   20                                                            
CONECT   31   27                                                            
CONECT   32   28                                                            
CONECT   33   22   25                                                       
CONECT   34   23   26                                                       
CONECT   35   13                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   25                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₁NO₅

Average Mass

471.638

Monoisotopic Mass

471.298473424

IUPAC Name

(1S,9R)-6-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-2,6-diene-5,11-dione

Traditional Name

(1S,9R)-6-[(2S,5R,6R)-6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-2,6-diene-5,11-dione

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)[C@]1([H])O[C@@]([H])(CC[C@@]1([H])C)C1=C2O[C@]3([H])CC(=O)CC[C@]3(O)C2=CN(C)C1=O)C([H])(C)CC([H])(C)CC

InChI Identifier

InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3/b19-13+/t16?,17?,18-,22+,23-,25-,28+/m1/s1

InChI Key

HIEAPHJQEBHMLL-YKXVSDKYSA-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
Aromatic monoterpenoid
Pyridinone
Alkyl aryl ether
Pyridine
Oxane
Heteroaromatic compound
Vinylogous ester
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 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	0.017 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.59 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	4	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

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

C00038043

Chemspider ID

17267190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109804

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 (-)-4,6'-anhydrooxysporidinone (MMDBc0005614)

MOL for #<Metabolite:0x00007fdaf05b5180>

3D MOL for #<Metabolite:0x00007fdaf05b5180>

3D SDF for #<Metabolite:0x00007fdaf05b5180>

3D-SDF for #<Metabolite:0x00007fdaf05b5180>

PDB for #<Metabolite:0x00007fdaf05b5180>

3D PDB for #<Metabolite:0x00007fdaf05b5180>

SMILES for #<Metabolite:0x00007fdaf05b5180>

INCHI for #<Metabolite:0x00007fdaf05b5180>

Structure for #<Metabolite:0x00007fdaf05b5180>

3D Structure for #<Metabolite:0x00007fdaf05b5180>