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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:41 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032085

Secondary Accession Numbers

HMDB32085

Metabolite Identification

Common Name

Koeniginequinone A

Description

Koeniginequinone A belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on Koeniginequinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032085
     RDKit          3D
Koeniginequinone A
 29 31  0  0  0  0  0  0  0  0999 V2000
    5.2618   -0.1738    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.9832    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.8156    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.8853   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.7192    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.4686    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.0523    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.3274    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6875    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.6123    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.4358    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -2.0289    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.2837    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -1.2838    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.0334    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    0.8118    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.7592    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.0170    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -0.7763    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.7836   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.1421    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.8643   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    2.5646   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -2.6603    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.3229    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.7948    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    0.2357    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.0087   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.8103    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  3  1  0
 10  6  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv0541 05061306202D          

 18 20  0  0  0  0            999 V2000
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  2  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032085

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO3/c1-7-5-11(16)13-12(14(7)17)9-4-3-8(18-2)6-10(9)15-13/h3-6,15H,1-2H3

> <INCHI_KEY>
FBXPHUZRLGTRFW-UHFFFAOYSA-N

> <FORMULA>
C14H11NO3

> <MOLECULAR_WEIGHT>
241.242

> <EXACT_MASS>
241.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.176083239377768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.750960291

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.025760455319922

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.0365494713602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.833787497595139

> <JCHEM_POLAR_SURFACE_AREA>
59.16

> <JCHEM_REFRACTIVITY>
67.96749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-3-methyl-9H-carbazole-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032085
     RDKit          3D
Koeniginequinone A
 29 31  0  0  0  0  0  0  0  0999 V2000
    5.2618   -0.1738    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.9832    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.8156    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.8853   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.7192    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.4686    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.0523    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.3274    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6875    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.6123    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.4358    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -2.0289    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.2837    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -1.2838    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.0334    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    0.8118    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.7592    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.0170    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -0.7763    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.7836   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.1421    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.8643   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    2.5646   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -2.6603    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.3229    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.7948    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    0.2357    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.0087   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.8103    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  3  1  0
 10  6  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.375   2.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    7   11                                                       
CONECT    6    8   10                                                       
CONECT    7    1    5   14                                                  
CONECT    8    3    6   18                                                  
CONECT    9    4   10   12                                                  
CONECT   10    6    9   15                                                  
CONECT   11    5   13   16                                                  
CONECT   12    9   13   14                                                  
CONECT   13   11   12   15                                                  
CONECT   14    7   12   17                                                  
CONECT   15   10   13                                                       
CONECT   16   11                                                            
CONECT   17   14                                                            
CONECT   18    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0032085
HETATM    1  C1  UNL     1       5.262  -0.174   0.139  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.452   0.983   0.042  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.066   0.816   0.081  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.198   1.885  -0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.817   1.719   0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.269   0.469   0.161  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.047   0.052   0.223  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.979  -1.327   0.353  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.318  -1.687   0.366  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.116  -0.612   0.250  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.491  -0.436   0.210  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.259  -2.029   0.442  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.247  -3.284   0.561  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.534  -1.284   0.392  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.569   0.033   0.267  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.836   0.812   0.214  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.317   0.759   0.177  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.318   2.017   0.057  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.939  -0.776   0.996  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.218  -0.784  -0.809  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.318   0.142   0.289  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.622   2.864  -0.107  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.146   2.565  -0.037  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.664  -2.660   0.453  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.106  -1.323   0.284  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.482  -1.795   0.456  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.593   0.236   0.761  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.121   1.009  -0.850  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.700   1.810   0.675  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   10
CONECT    7    8    8   17
CONECT    8    9   12
CONECT    9   10   24
CONECT   10   11   11
CONECT   11   25
CONECT   12   13   13   14
CONECT   14   15   15   26
CONECT   15   16   17
CONECT   16   27   28   29
CONECT   17   18   18
END

HMDB0032085
     RDKit          3D
Koeniginequinone A
 29 31  0  0  0  0  0  0  0  0999 V2000
    5.2618   -0.1738    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.9832    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.8156    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.8853   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.7192    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.4686    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.0523    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.3274    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6875    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.6123    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.4358    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -2.0289    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.2837    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -1.2838    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.0334    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    0.8118    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.7592    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.0170    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -0.7763    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.7836   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.1421    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.8643   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    2.5646   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -2.6603    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.3229    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.7948    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    0.2357    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.0087   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.8103    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  3  1  0
 10  6  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methoxy-3-methyl-1,4-carbazolequinone	HMDB
7-Methoxy-3-methyl-1H-carbazole-1,4(9H)-dione	HMDB

Chemical Formula

C₁₄H₁₁NO₃

Average Molecular Weight

241.242

Monoisotopic Molecular Weight

241.073893223

IUPAC Name

7-methoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

Traditional Name

7-methoxy-3-methyl-9H-carbazole-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O

InChI Identifier

InChI=1S/C14H11NO3/c1-7-5-11(16)13-12(14(7)17)9-4-3-8(18-2)6-10(9)15-13/h3-6,15H,1-2H3

InChI Key

FBXPHUZRLGTRFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous amide
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032085)
Cytoplasm (HMDB: HMDB0032085)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032085)

Source

Endogenous

Endogenous (HMDB: HMDB0032085)

Plant

Plant (HMDB: HMDB0032085)

Exogenous

Food

Food (HMDB: HMDB0032085)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.97 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.496	31661259
DarkChem	[M-H]-	156.882	31661259
DeepCCS	[M+H]+	164.503	30932474
DeepCCS	[M-H]-	162.145	30932474
DeepCCS	[M-2H]-	195.031	30932474
DeepCCS	[M+Na]+	170.596	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Koeniginequinone A	COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O	3127.5	Standard polar	33892256
Koeniginequinone A	COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O	2407.9	Standard non polar	33892256
Koeniginequinone A	COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O	2553.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Koeniginequinone A,1TMS,isomer #1	COC1=CC=C2C3=C(C(=O)C=C(C)C3=O)N([Si](C)(C)C)C2=C1	2547.0	Semi standard non polar	33892256
Koeniginequinone A,1TMS,isomer #1	COC1=CC=C2C3=C(C(=O)C=C(C)C3=O)N([Si](C)(C)C)C2=C1	2341.4	Standard non polar	33892256
Koeniginequinone A,1TBDMS,isomer #1	COC1=CC=C2C3=C(C(=O)C=C(C)C3=O)N([Si](C)(C)C(C)(C)C)C2=C1	2714.6	Semi standard non polar	33892256
Koeniginequinone A,1TBDMS,isomer #1	COC1=CC=C2C3=C(C(=O)C=C(C)C3=O)N([Si](C)(C)C(C)(C)C)C2=C1	2564.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Koeniginequinone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-1890000000-22d18c4f5a7607188071	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koeniginequinone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koeniginequinone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 10V, Positive-QTOF	splash10-0006-0090000000-c8939679be8c3e382a31	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 20V, Positive-QTOF	splash10-00kf-6190000000-c4b0e25f11b92575d4b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 40V, Positive-QTOF	splash10-02t9-6950000000-bbd44821797d65eec142	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 10V, Negative-QTOF	splash10-0006-0090000000-18b32173d4466cf8e88b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 20V, Negative-QTOF	splash10-0006-0090000000-4a6e605f0e8fca616510	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 40V, Negative-QTOF	splash10-00di-1790000000-0de17d5f014c1b922de9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 10V, Positive-QTOF	splash10-0006-0090000000-fc0fcae79a70245b48a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 20V, Positive-QTOF	splash10-0006-0090000000-fc0fcae79a70245b48a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 40V, Positive-QTOF	splash10-006y-1790000000-f413f56821ea178f8be7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 10V, Negative-QTOF	splash10-0006-0090000000-07b0c215f4fcd38986cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 20V, Negative-QTOF	splash10-0006-0090000000-07b0c215f4fcd38986cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koeniginequinone A 40V, Negative-QTOF	splash10-01ot-1940000000-5cdb5dcd1b3152220c81	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008801

KNApSAcK ID

C00026725

Chemspider ID

9439987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11264975

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Koeniginequinone A (HMDB0032085)

MOL for HMDB0032085 (Koeniginequinone A)

3D MOL for HMDB0032085 (Koeniginequinone A)

3D SDF for HMDB0032085 (Koeniginequinone A)

3D-SDF for HMDB0032085 (Koeniginequinone A)

PDB for HMDB0032085 (Koeniginequinone A)

3D PDB for HMDB0032085 (Koeniginequinone A)

SMILES for HMDB0032085 (Koeniginequinone A)

INCHI for HMDB0032085 (Koeniginequinone A)

Structure for HMDB0032085 (Koeniginequinone A)

3D Structure for HMDB0032085 (Koeniginequinone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra