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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:21 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041123

Secondary Accession Numbers

HMDB41123

Metabolite Identification

Common Name

Kinobeon A

Description

Kinobeon A belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively. Kinobeon A has been detected, but not quantified in, fats and oils and herbs and spices. This could make kinobeon a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kinobeon A.

Structure

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

  Mrv0541 05061312242D          

 26 27  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0041123
     RDKit          3D
Kinobeon A
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.6237   -0.4470   -2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -0.4212   -2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.4050   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2978   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.2748    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.1691    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0661   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0419    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.1454   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.2505   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    0.2748    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.3839    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    0.3993    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    0.6504    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    0.4798   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    0.5828   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.4611   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.5554   -2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -0.4921   -2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.3511   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.3786    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -0.4864    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5790    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    0.3667    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.5038    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -0.6061   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -0.4544   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    0.4796   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -1.3719   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.2244   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.1593    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.0671   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.0420    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    0.1367   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.2026    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    1.6499    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -0.1158    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    0.6163    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266   -0.3249   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -0.5705   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325   -1.4562   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.3383   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.3596    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.5117    4.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    1.3393    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -0.0283    4.3159 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25  3  1  0
 20 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

  Mrv0541 05061312242D          

 26 27  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041123

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+

> <INCHI_KEY>
KQTQOJWCKLPTGL-AATRIKPKSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45475953346062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.1707303206666673

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333204370536502

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
107.05599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041123
     RDKit          3D
Kinobeon A
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.6237   -0.4470   -2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -0.4212   -2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.4050   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2978   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.2748    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.1691    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0661   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0419    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.1454   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.2505   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    0.2748    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.3839    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    0.3993    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    0.6504    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    0.4798   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    0.5828   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.4611   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.5554   -2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -0.4921   -2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.3511   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.3786    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -0.4864    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5790    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    0.3667    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.5038    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -0.6061   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -0.4544   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    0.4796   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -1.3719   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.2244   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.1593    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.0671   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.0420    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    0.1367   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.2026    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    1.6499    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -0.1158    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    0.6163    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266   -0.3249   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -0.5705   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325   -1.4562   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.3383   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.3596    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.5117    4.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    1.3393    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -0.0283    4.3159 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25  3  1  0
 20 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  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       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   13   15                                                       
CONECT   10   13   16                                                       
CONECT   11   14   17                                                       
CONECT   12   14   18                                                       
CONECT   13    7    9   10                                                  
CONECT   14    8   11   12                                                  
CONECT   15    9   19   23                                                  
CONECT   16   10   19   24                                                  
CONECT   17   11   20   25                                                  
CONECT   18   12   20   26                                                  
CONECT   19   15   16   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23    1   15                                                       
CONECT   24    2   16                                                       
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041123
HETATM    1  C1  UNL     1       6.624  -0.447  -2.693  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.289  -0.421  -2.291  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.836  -0.405  -0.992  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.545  -0.298  -0.766  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.003  -0.275   0.585  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.724  -0.169   0.839  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.742  -0.066  -0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.571   0.042   0.084  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.555   0.145  -0.975  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.825   0.251  -0.729  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.378   0.275   0.602  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.692   0.384   0.833  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.139   0.399   2.146  1.00  0.00           O  
HETATM   14  C12 UNL     1      -6.474   0.650   2.477  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.569   0.480  -0.321  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.808   0.583  -0.108  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.073   0.461  -1.690  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.944   0.555  -2.782  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.885  -0.492  -2.923  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.764   0.351  -1.845  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.981  -0.379   1.695  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.272  -0.486   1.497  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.130  -0.579   2.558  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.255   0.367   3.594  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.755  -0.504   0.116  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.997  -0.606  -0.147  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.638  -0.454  -3.808  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.109   0.480  -2.376  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.135  -1.372  -2.351  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.872  -0.224  -1.643  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.400  -0.159   1.869  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.967  -0.067  -1.252  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.787   0.042   1.137  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.238   0.137  -2.029  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.714   0.203   1.453  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.823   1.650   2.130  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.166  -0.116   2.094  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.568   0.616   3.592  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.527  -0.325  -3.815  1.00  0.00           H  
HETATM   40  H14 UNL     1      -7.533  -0.570  -2.020  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.333  -1.456  -3.091  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.404   0.338  -2.879  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.552  -0.360   2.712  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.304   0.512   4.155  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.642   1.339   3.241  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.999  -0.028   4.316  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   21
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   20
CONECT   11   12   12   35
CONECT   12   13   15
CONECT   13   14
CONECT   14   36   37   38
CONECT   15   16   16   17
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   39   40   41
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23   25
CONECT   23   24
CONECT   24   44   45   46
CONECT   25   26   26
END

HMDB0041123
     RDKit          3D
Kinobeon A
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.6237   -0.4470   -2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -0.4212   -2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.4050   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2978   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.2748    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.1691    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0661   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.0419    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.1454   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.2505   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    0.2748    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.3839    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    0.3993    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    0.6504    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    0.4798   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    0.5828   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.4611   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.5554   -2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -0.4921   -2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.3511   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.3786    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -0.4864    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5790    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    0.3667    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.5038    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -0.6061   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -0.4544   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    0.4796   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -1.3719   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.2244   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.1593    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.0671   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.0420    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    0.1367   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.2026    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    1.6499    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -0.1158    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    0.6163    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266   -0.3249   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -0.5705   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325   -1.4562   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.3383   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.3596    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.5117    4.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    1.3393    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -0.0283    4.3159 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25  3  1  0
 20 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene	HMDB
4,4'-(2-Butene-1,4-diylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one), 9ci	HMDB
Kinobeon a	MeSH

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

Traditional Name

4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

CAS Registry Number

155239-87-5

SMILES

COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O

InChI Identifier

InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+

InChI Key

KQTQOJWCKLPTGL-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-quinomethanes

Alternative Parents

Substituents

P-quinomethane
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041123)
Cell membrane (HMDB: HMDB0041123)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041123)

Source

Exogenous

Exogenous (HMDB: HMDB0041123)

Food

Food (HMDB: HMDB0041123)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041123)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041123)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 226 °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	0.0046 g/L	ALOGPS
logP	2.98	ALOGPS
logP	1.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.06 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	2	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]+	186.358	31661259
DarkChem	[M-H]-	188.613	31661259
DeepCCS	[M+H]+	182.778	30932474
DeepCCS	[M-H]-	180.343	30932474
DeepCCS	[M-2H]-	214.711	30932474
DeepCCS	[M+Na]+	190.145	30932474
AllCCS	[M+H]+	187.5	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kinobeon A	COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O	4206.1	Standard polar	33892256
Kinobeon A	COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O	3023.8	Standard non polar	33892256
Kinobeon A	COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O	3162.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kinobeon A GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1269000000-48ae8f1e68a0c6a4bbaa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinobeon 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 - Kinobeon A 10V, Positive-QTOF	splash10-0a4i-0009000000-747c619b97d8f379f962	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 20V, Positive-QTOF	splash10-0ar0-0569000000-da79c0dc1be6cb384e74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 40V, Positive-QTOF	splash10-0f92-9542000000-3b101b664137a2fc94d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 10V, Negative-QTOF	splash10-0a4i-0009000000-1ed59a5bdd21e1919ad8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 20V, Negative-QTOF	splash10-0a4i-0009000000-321c7c981d513ee8836a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 40V, Negative-QTOF	splash10-0aor-1089000000-d69c0c3ecf9c58592edd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 10V, Positive-QTOF	splash10-056r-0029000000-083c044a424be2425632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 20V, Positive-QTOF	splash10-056r-0069000000-4648edf4b6e6c20d6d64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 40V, Positive-QTOF	splash10-0k96-1092000000-af47788ffdc46f6cac2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 10V, Negative-QTOF	splash10-0a4i-0009000000-589d763c674c502bf315	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 20V, Negative-QTOF	splash10-05fr-0049000000-0979727c161c0ff85a20	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinobeon A 40V, Negative-QTOF	splash10-00xr-0097000000-b07cdf3be39883e99741	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021005

KNApSAcK ID

C00055447

Chemspider ID

8412545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10237057

PDB ID

Not Available

ChEBI ID

175575

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 Kinobeon A (HMDB0041123)

MOL for HMDB0041123 (Kinobeon A)

3D MOL for HMDB0041123 (Kinobeon A)

3D SDF for HMDB0041123 (Kinobeon A)

3D-SDF for HMDB0041123 (Kinobeon A)

PDB for HMDB0041123 (Kinobeon A)

3D PDB for HMDB0041123 (Kinobeon A)

SMILES for HMDB0041123 (Kinobeon A)

INCHI for HMDB0041123 (Kinobeon A)

Structure for HMDB0041123 (Kinobeon A)

3D Structure for HMDB0041123 (Kinobeon A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra