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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:41 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041212

Secondary Accession Numbers

HMDB41212

Metabolite Identification

Common Name

Kanzonol K

Description

Kanzonol K belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Kanzonol K has been detected, but not quantified in, herbs and spices. This could make kanzonol K a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol K.

Structure

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


  Mrv0541 05061312282D          

 32 34  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    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    3.3000    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    5.7158    3.3000    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    1.2375    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
    4.2868    3.3000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31  5  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0041212
     RDKit          3D
Kanzonol K
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.6003   -1.6615   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -1.0990   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.9868   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -1.4565   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.3603   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.7903   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.7269   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1952    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.1595    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.6888    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.7240    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.2081    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.2911    2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.6836    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.1435   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    1.1530   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    1.4342    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8033    2.8477    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542    0.5052    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6700   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.1285   -1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.7287    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2384    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.8150    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.3545    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    0.1835    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -0.4407    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0507    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.3636    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.6364    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    0.6193    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    2.9870   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -1.0178   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -1.8251   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -1.8898   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -2.1086   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.0803    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.1402    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -0.9528    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.1934   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.9095   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.9676    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    3.5868    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034    2.8796    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957    3.0945    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3629   -0.3927   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706    0.1453    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481    1.0393   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    0.0112   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.5631    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -0.7082    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    0.1560    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1728    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0483    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -0.1393   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    1.1276    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.5937    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    2.8446   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    3.5653   -0.6296 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  1  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 27  3  1  0
 24  5  2  0
 20  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END


  Mrv0541 05061312282D          

 32 34  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    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    3.3000    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    5.7158    3.3000    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    1.2375    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
    4.2868    3.3000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31  5  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041212

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-13,27-29H,8-9H2,1-5H3

> <INCHI_KEY>
UWUOGPWSIVRQNM-UHFFFAOYSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.4969

> <EXACT_MASS>
436.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.52952684953744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.376335122666666

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.625387625163379

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.034587935783607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.745863554023194

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
126.63169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041212
     RDKit          3D
Kanzonol K
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.6003   -1.6615   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -1.0990   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.9868   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -1.4565   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.3603   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.7903   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.7269   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1952    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.1595    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.6888    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.7240    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.2081    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.2911    2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.6836    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.1435   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    1.1530   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    1.4342    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8033    2.8477    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542    0.5052    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6700   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.1285   -1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.7287    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2384    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.8150    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.3545    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    0.1835    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -0.4407    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0507    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.3636    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.6364    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    0.6193    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    2.9870   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -1.0178   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -1.8251   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -1.8898   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -2.1086   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.0803    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.1402    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -0.9528    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.1934   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.9095   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.9676    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    3.5868    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034    2.8796    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957    3.0945    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3629   -0.3927   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706    0.1453    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481    1.0393   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    0.0112   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.5631    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -0.7082    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    0.1560    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1728    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0483    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -0.1393   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    1.1276    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.5937    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    2.8446   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    3.5653   -0.6296 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  1  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 27  3  1  0
 24  5  2  0
 20  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   31                                                            
CONECT    6    8   14                                                       
CONECT    7    9   15                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10   11   16                                                       
CONECT   11   10   20                                                       
CONECT   12   21   22                                                       
CONECT   13   19   32                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3    4    7                                                  
CONECT   16   10   19   24                                                  
CONECT   17    8   20   24                                                  
CONECT   18    9   21   25                                                  
CONECT   19   13   16   26                                                  
CONECT   20   11   17   27                                                  
CONECT   21   12   18   31                                                  
CONECT   22   12   23   32                                                  
CONECT   23   22   25   26                                                  
CONECT   24   16   17   28                                                  
CONECT   25   18   23   29                                                  
CONECT   26   19   23   30                                                  
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
CONECT   31    5   21                                                       
CONECT   32   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0041212
HETATM    1  C1  UNL     1       5.600  -1.661  -2.686  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.410  -1.099  -1.404  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.167  -0.987  -0.827  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.072  -1.457  -1.562  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.797  -1.360  -1.009  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.748  -1.790  -1.667  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.492  -1.727  -1.196  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.770  -1.195   0.040  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.132  -1.159   0.538  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.390  -1.689   1.807  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.655  -1.724   2.346  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.724  -1.208   1.589  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.955  -1.291   2.216  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.508  -0.684   0.348  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.641  -0.144  -0.424  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.140   1.153  -0.043  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.396   1.434   0.195  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.803   2.848   0.596  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.554   0.505   0.092  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.208  -0.670  -0.154  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.059  -0.129  -1.397  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.315  -0.729   0.769  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.105  -0.238   1.898  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.592  -0.815   0.239  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.685  -0.355   0.954  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.483   0.183   2.184  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.973  -0.441   0.421  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.156   0.051   1.174  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.583   1.364   0.615  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.797   1.636   0.196  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.869   0.619   0.255  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.129   2.987  -0.353  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.171  -1.018  -3.481  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.670  -1.825  -2.892  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.099  -2.668  -2.675  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.211  -1.890  -2.551  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.301  -2.109  -1.808  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.541  -2.080   2.368  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.831  -2.140   3.333  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.766  -0.953   1.742  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.316  -0.193  -1.506  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.468  -0.909  -0.345  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.413   1.968   0.055  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.094   3.587   0.200  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.903   2.880   1.700  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.796   3.094   0.169  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.363  -0.393  -0.521  1.00  0.00           H  
HETATM   48  H16 UNL     1      -8.771   0.145   1.131  1.00  0.00           H  
HETATM   49  H17 UNL     1      -9.448   1.039  -0.321  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.263   0.011  -1.955  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.110   0.563   2.841  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.990  -0.708   1.052  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.982   0.156   2.256  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.837   2.173   0.542  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.845   0.048   1.228  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.782  -0.139  -0.545  1.00  0.00           H  
HETATM   57  H25 UNL     1       8.882   1.128   0.162  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.699   3.594   0.371  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.712   2.845  -1.303  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.230   3.565  -0.630  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   36
CONECT    5    6   24   24
CONECT    6    7
CONECT    7    8    8   37
CONECT    8    9   22
CONECT    9   10   10   20
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   20   20
CONECT   15   16   41   42
CONECT   16   17   17   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   47   48   49
CONECT   20   21
CONECT   21   50
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   52   53
CONECT   29   30   30   54
CONECT   30   31   32
CONECT   31   55   56   57
CONECT   32   58   59   60
END

HMDB0041212
     RDKit          3D
Kanzonol K
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.6003   -1.6615   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -1.0990   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.9868   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -1.4565   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.3603   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.7903   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.7269   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1952    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.1595    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.6888    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.7240    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.2081    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.2911    2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.6836    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.1435   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    1.1530   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    1.4342    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8033    2.8477    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542    0.5052    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6700   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.1285   -1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.7287    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2384    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.8150    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.3545    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    0.1835    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -0.4407    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0507    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.3636    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.6364    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    0.6193    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    2.9870   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -1.0178   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -1.8251   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -1.8898   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -2.1086   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.0803    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.1402    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -0.9528    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.1934   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.9095   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.9676    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    3.5868    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034    2.8796    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957    3.0945    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3629   -0.3927   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706    0.1453    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481    1.0393   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    0.0112   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.5631    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -0.7082    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    0.1560    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1728    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0483    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -0.1393   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    1.1276    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.5937    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    2.8446   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    3.5653   -0.6296 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  1  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 27  3  1  0
 24  5  2  0
 20  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5-Trihydroxy-7-methoxy-3',6-diprenylisoflavone	HMDB

Chemical Formula

C₂₆H₂₈O₆

Average Molecular Weight

436.4969

Monoisotopic Molecular Weight

436.188588628

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

156281-30-0

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1

InChI Identifier

InChI=1S/C26H28O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-13,27-29H,8-9H2,1-5H3

InChI Key

UWUOGPWSIVRQNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
7-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041212)

Cellular substructure

Membrane (HMDB: HMDB0041212)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041212)

Source

Exogenous

Food

Food (HMDB: HMDB0041212)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041212)

Not Available

Nutrient (HMDB: HMDB0041212)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0021 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.83	ALOGPS
logP	6.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.63 m³·mol⁻¹	ChemAxon
Polarizability	48.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.847	30932474
DeepCCS	[M-H]-	203.452	30932474
DeepCCS	[M-2H]-	236.335	30932474
DeepCCS	[M+Na]+	211.76	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	201.3	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol K	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	5335.3	Standard polar	33892256
Kanzonol K	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3307.9	Standard non polar	33892256
Kanzonol K	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3703.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol K,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O)=CO2	3563.9	Semi standard non polar	33892256
Kanzonol K,1TMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C)=CO2	3554.1	Semi standard non polar	33892256
Kanzonol K,1TMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O)=CO2	3562.9	Semi standard non polar	33892256
Kanzonol K,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O)=CO2	3465.0	Semi standard non polar	33892256
Kanzonol K,2TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C)=CO2	3450.5	Semi standard non polar	33892256
Kanzonol K,2TMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C)=CO2	3466.7	Semi standard non polar	33892256
Kanzonol K,3TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C)=CO2	3440.9	Semi standard non polar	33892256
Kanzonol K,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O)=CO2	3820.9	Semi standard non polar	33892256
Kanzonol K,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)=CO2	3804.3	Semi standard non polar	33892256
Kanzonol K,1TBDMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O)=CO2	3825.8	Semi standard non polar	33892256
Kanzonol K,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O)=CO2	3897.3	Semi standard non polar	33892256
Kanzonol K,2TBDMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)=CO2	3861.4	Semi standard non polar	33892256
Kanzonol K,2TBDMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)=CO2	3926.8	Semi standard non polar	33892256
Kanzonol K,3TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)=CO2	4007.9	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 - Kanzonol K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-1014900000-ad59c12a08da0ebbcc12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol K GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1000029000-726ef9cc62bcac417e39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol K 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 - Kanzonol K 10V, Positive-QTOF	splash10-000i-1004900000-78a66dd93b8cf38d99fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 20V, Positive-QTOF	splash10-0aor-8409700000-53d927f7170e4d064050	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 40V, Positive-QTOF	splash10-0aor-9123300000-96fe72d4a5d308df1741	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 10V, Negative-QTOF	splash10-000i-0010900000-71b95ba38dd2f667d7cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 20V, Negative-QTOF	splash10-0a70-0393800000-cb6f5c3ccb2cb059889a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 40V, Negative-QTOF	splash10-004i-0921100000-3a8d8e2d7f67277d671d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 10V, Positive-QTOF	splash10-0019-0009600000-f3377e824396a6528b91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 20V, Positive-QTOF	splash10-00b9-0009000000-2bf0c40ed8dd19b39f4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 40V, Positive-QTOF	splash10-0h50-0009000000-d85c412a32cedf15c0bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 10V, Negative-QTOF	splash10-000i-0000900000-875f4ebaa6b26fda2d5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 20V, Negative-QTOF	splash10-000i-0002900000-b4b26612e3dc4530490d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol K 40V, Negative-QTOF	splash10-0udl-2139700000-c3b662d0fae535f02e8e	2021-09-23	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

FDB021111

KNApSAcK ID

C00051126

Chemspider ID

30777542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753069

PDB ID

Not Available

ChEBI ID

175519

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890541

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 Kanzonol K (HMDB0041212)

MOL for HMDB0041212 (Kanzonol K)

3D MOL for HMDB0041212 (Kanzonol K)

3D SDF for HMDB0041212 (Kanzonol K)

3D-SDF for HMDB0041212 (Kanzonol K)

PDB for HMDB0041212 (Kanzonol K)

3D PDB for HMDB0041212 (Kanzonol K)

SMILES for HMDB0041212 (Kanzonol K)

INCHI for HMDB0041212 (Kanzonol K)

Structure for HMDB0041212 (Kanzonol K)

3D Structure for HMDB0041212 (Kanzonol K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra