MiMeDB: Showing metabocard for (6E)-9'-apo-rhodoxanthinone (MMDBc0017501)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:52:10 UTC

Update Date

2022-08-31 06:42:33 UTC

Metabolite ID

MMDBc0017501

Metabolite Identification

Common Name

(6E)-9'-apo-rhodoxanthinone

Description

(6E)-9'-Aporhodoxanthinone belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on (6E)-9'-Aporhodoxanthinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109522D          

 43 43  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  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
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 19 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  2  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
M  END


  Mrv1652305152109522D          

 43 43  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  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
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 19 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  2  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017501

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CC(=O)CC1(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20H,21H2,1-7H3/b12-8+,13-9+,15-10+,17-11+,22-14+,23-16+,24-18+,28-19-

> <INCHI_KEY>
ICIRHPDWFNPSHC-YPEVDNORSA-N

> <FORMULA>
C29H36O2

> <MOLECULAR_WEIGHT>
416.605

> <EXACT_MASS>
416.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88128351699504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E)-3,7,12-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.432175954666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.726704402306613

> <JCHEM_PKA_STRONGEST_BASIC>
-4.341732803183137

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9154

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E)-3,7,12-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      10.669  10.780   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.002  13.860   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.669  18.480   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      12.003  13.090   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.001   6.930   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.337  15.400   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      14.670  17.710   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.448   5.287   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8    9   12   32                                                  
CONECT    9    8   13   33                                                  
CONECT   10   14   15   34                                                  
CONECT   11   16   17   35                                                  
CONECT   12    8   22   36                                                  
CONECT   13    9   23   37                                                  
CONECT   14   10   22   38                                                  
CONECT   15   10   24   39                                                  
CONECT   16   11   23   40                                                  
CONECT   17   11   26   41                                                  
CONECT   18   19   24   42                                                  
CONECT   19   18   28   43                                                  
CONECT   20   25   27                                                       
CONECT   21   27   29                                                       
CONECT   22    1   12   14                                                  
CONECT   23    2   13   16                                                  
CONECT   24    3   15   18                                                  
CONECT   25    4   20   28                                                  
CONECT   26    5   17   30                                                  
CONECT   27   20   21   31                                                  
CONECT   28   19   25   29                                                  
CONECT   29    6    7   21   28                                             
CONECT   30   26                                                            
CONECT   31   27                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₃₆O₂

Average Mass

416.605

Monoisotopic Mass

416.271530399

IUPAC Name

(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E)-3,7,12-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]cyclohex-2-en-1-one

Traditional Name

(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E)-3,7,12-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CC(=O)CC1(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])C(C)=O

InChI Identifier

InChI=1S/C29H36O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20H,21H2,1-7H3/b12-8+,13-9+,15-10+,17-11+,22-14+,23-16+,24-18+,28-19-

InChI Key

ICIRHPDWFNPSHC-YPEVDNORSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Cyclohexenone
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	6.92	ALOGPS
logP	6.43	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	19.73	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.92 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	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

78435064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132516121

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 (6E)-9'-apo-rhodoxanthinone (MMDBc0017501)

MOL for #<Metabolite:0x00007f469dadb2a0>

3D MOL for #<Metabolite:0x00007f469dadb2a0>

3D SDF for #<Metabolite:0x00007f469dadb2a0>

3D-SDF for #<Metabolite:0x00007f469dadb2a0>

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3D PDB for #<Metabolite:0x00007f469dadb2a0>

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Structure for #<Metabolite:0x00007f469dadb2a0>

3D Structure for #<Metabolite:0x00007f469dadb2a0>