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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:59 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040607

Secondary Accession Numbers

HMDB40607

Metabolite Identification

Common Name

Kanzonol H

Description

Kanzonol H belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Kanzonol H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, kanzonol H has been detected, but not quantified in, herbs and spices. This could make kanzonol H a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061311582D          

 31 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
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    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
    5.7158    4.9500    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
    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
    0.0000    2.4750    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
    2.8579    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
    3.5724    2.0625    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
    2.1434    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
    2.1434    1.2375    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
    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
   -0.7145    1.2375    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    0.8250    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
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0040607
     RDKit          3D
Kanzonol H
 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5874   -1.6569   -2.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.7233   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.6219   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.1973   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.2733    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.5792    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    0.7440    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.3471   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.2255   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.8667    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.5750    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.4142   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    0.7665    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.0665    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0850    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.3922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.5424   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.4193    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.0609    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.8903    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -2.0408    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -2.8913    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -1.3964    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -1.2587   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.0395    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.9710   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.2113    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.8622   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -0.5647   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.0210   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -0.0865   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0653   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.6365   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.3995   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.4307    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -2.2956   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -1.2554   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478   -1.4180    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.2309   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    2.1666   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    0.8021   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413    1.9736   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    0.6638    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2779    0.0740    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356    1.8502    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.1680    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.8427    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.1749   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.9432    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.3855    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -3.3632    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.1085   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -2.1100   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.0977    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    2.9819    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    2.0099    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.5485    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    1.6347   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -0.1205   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.9150   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.6211   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.1766   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.2160   -1.0240 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  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 17 31  1  0
  8  3  1  0
 29 18  1  0
 31  4  1  0
 14  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
M  END


  Mrv0541 05061311582D          

 31 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
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    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
    5.7158    4.9500    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
    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
    0.0000    2.4750    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
    2.8579    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
    3.5724    2.0625    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
    2.1434    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
    2.1434    1.2375    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
    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
   -0.7145    1.2375    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    0.8250    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
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040607

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3

> <INCHI_KEY>
JRVDUBFSQWHYRJ-UHFFFAOYSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.5293

> <EXACT_MASS>
424.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32010435975699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.786511209666665

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.66450523107135

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.318991203836369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.38408534652678

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
123.09699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040607
     RDKit          3D
Kanzonol H
 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5874   -1.6569   -2.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.7233   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.6219   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.1973   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.2733    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.5792    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    0.7440    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.3471   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.2255   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.8667    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.5750    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.4142   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    0.7665    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.0665    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0850    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.3922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.5424   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.4193    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.0609    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.8903    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -2.0408    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -2.8913    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -1.3964    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -1.2587   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.0395    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.9710   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.2113    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.8622   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -0.5647   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.0210   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -0.0865   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0653   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.6365   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.3995   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.4307    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -2.2956   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -1.2554   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478   -1.4180    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.2309   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    2.1666   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    0.8021   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413    1.9736   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    0.6638    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2779    0.0740    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356    1.8502    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.1680    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.8427    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.1749   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.9432    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.3855    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -3.3632    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.1085   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -2.1100   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.0977    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    2.9819    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    2.0099    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.5485    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    1.6347   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -0.1205   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.9150   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.6211   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.1766   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.2160   -1.0240 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  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 17 31  1  0
  8  3  1  0
 29 18  1  0
 31  4  1  0
 14  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   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       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   6.160   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       1.334   2.310   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      -1.334   2.310   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   1.540   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
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   29                                                            
CONECT    6    7   15                                                       
CONECT    7    6   18                                                       
CONECT    8    9   17                                                       
CONECT    9    8   21                                                       
CONECT   10   11   19                                                       
CONECT   11   10   26                                                       
CONECT   12   16   20                                                       
CONECT   13   22   23                                                       
CONECT   14   16   30                                                       
CONECT   15    1    2    6                                                  
CONECT   16   12   14   17                                                  
CONECT   17    8   16   24                                                  
CONECT   18    7   21   24                                                  
CONECT   19   10   23   25                                                  
CONECT   20   12   22   25                                                  
CONECT   21    9   18   27                                                  
CONECT   22   13   20   30                                                  
CONECT   23   13   19   31                                                  
CONECT   24   17   18   28                                                  
CONECT   25   19   20   29                                                  
CONECT   26    3    4   11   31                                             
CONECT   27   21                                                            
CONECT   28   24                                                            
CONECT   29    5   25                                                       
CONECT   30   14   22                                                       
CONECT   31   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0040607
HETATM    1  C1  UNL     1      -2.587  -1.657  -2.849  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.384  -1.723  -1.445  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.533  -0.622  -0.629  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.438   0.197  -0.405  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.658   1.273   0.412  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.884   1.579   1.011  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.943   0.744   0.765  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.769  -0.347  -0.048  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.923  -1.226  -0.287  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.156  -0.867   0.470  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.363   0.575   0.765  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.706   1.414  -0.447  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.440   0.766   1.806  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.162   1.066   1.372  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.517   2.085   0.627  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.669   1.392   0.838  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.070   0.542  -0.366  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.050  -0.419   0.211  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.796  -1.061   1.377  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.757  -1.890   1.926  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.990  -2.041   1.246  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.920  -2.891   1.855  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.201  -1.396   0.108  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.667  -1.259  -0.382  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.120  -0.039   0.419  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.632   0.971  -0.206  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.077   2.211   0.524  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.919   0.862  -1.700  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.270  -0.565  -0.487  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.589   0.021  -1.653  1.00  0.00           O  
HETATM   31  C26 UNL     1      -0.139  -0.086  -0.994  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.677  -2.065  -3.314  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.855  -0.637  -3.174  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.420  -2.399  -3.040  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.001   2.431   1.640  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.696  -2.296  -0.044  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.159  -1.255  -1.396  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.148  -1.418   1.442  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.038  -1.231  -0.137  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.891   2.167  -0.582  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.726   0.802  -1.340  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.641   1.974  -0.361  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.955   0.664   2.811  1.00  0.00           H  
HETATM   44  H13 UNL     1      -8.278   0.074   1.695  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.736   1.850   1.760  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.478   2.168   1.011  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.623   0.843   1.767  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.580   1.175  -1.061  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.830  -0.943   1.841  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.529  -2.385   2.840  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.714  -3.363   2.728  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.644  -1.108  -1.432  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.213  -2.110  -0.041  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.984  -0.098   1.477  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.280   2.982   0.283  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.110   2.010   1.611  1.00  0.00           H  
HETATM   57  H26 UNL     1       8.030   2.548   0.145  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.668   1.635  -2.005  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.468  -0.120  -1.798  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.036   0.915  -2.317  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.122   0.621  -2.271  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.193   0.177  -2.087  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.021  -1.216  -1.024  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   15
CONECT    6    7   35
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   13   14
CONECT   12   40   41   42
CONECT   13   43   44   45
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   18   31   48
CONECT   18   19   19   29
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   29   29
CONECT   24   25   52   53
CONECT   25   26   26   54
CONECT   26   27   28
CONECT   27   55   56   57
CONECT   28   58   59   60
CONECT   29   30
CONECT   30   61
CONECT   31   62   63
END

HMDB0040607
     RDKit          3D
Kanzonol H
 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5874   -1.6569   -2.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.7233   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.6219   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.1973   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.2733    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.5792    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    0.7440    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.3471   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.2255   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.8667    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.5750    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.4142   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    0.7665    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.0665    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0850    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.3922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.5424   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.4193    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.0609    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.8903    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -2.0408    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -2.8913    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -1.3964    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -1.2587   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.0395    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.9710   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.2113    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.8622   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -0.5647   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.0210   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -0.0865   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0653   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.6365   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.3995   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.4307    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -2.2956   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -1.2554   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478   -1.4180    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.2309   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    2.1666   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    0.8021   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413    1.9736   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    0.6638    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2779    0.0740    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356    1.8502    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.1680    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.8427    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.1749   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.9432    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.3855    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -3.3632    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.1085   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -2.1100   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.0977    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    2.9819    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    2.0099    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.5485    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    1.6347   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -0.1205   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.9150   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.6211   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.1766   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.2160   -1.0240 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
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  5 15  1  0
 15 16  1  0
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  8  3  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
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 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-2',4'-Dihydroxy-5-methoxy-6'',6''-dimethyl-3'-prenyl-4'',5''-dihydroxypyrano[2'',3'':7,6]isoflavan	HMDB

Chemical Formula

C₂₆H₃₂O₅

Average Molecular Weight

424.5293

Monoisotopic Molecular Weight

424.224974134

IUPAC Name

4-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

4-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

CAS Registry Number

152511-46-1

SMILES

COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1

InChI Identifier

InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3

InChI Key

JRVDUBFSQWHYRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

5-O-methylated isoflavonoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040607)

Cellular substructure

Membrane (HMDB: HMDB0040607)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040607)

Source

Exogenous

Food

Food (HMDB: HMDB0040607)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040607)

Not Available

Nutrient (HMDB: HMDB0040607)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 199 °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	5.22	ALOGPS
logP	5.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.1 m³·mol⁻¹	ChemAxon
Polarizability	48.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	199.987	31661259
DarkChem	[M-H]-	201.151	31661259
DeepCCS	[M+H]+	209.659	30932474
DeepCCS	[M-H]-	207.301	30932474
DeepCCS	[M-2H]-	240.598	30932474
DeepCCS	[M+Na]+	215.826	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	209.7	32859911
AllCCS	[M+Na]+	210.3	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	209.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol H	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	4267.2	Standard polar	33892256
Kanzonol H	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3428.3	Standard non polar	33892256
Kanzonol H	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3737.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol H,1TMS,isomer #1	COC1=C2CC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C)COC2=CC2=C1CCC(C)(C)O2	3291.7	Semi standard non polar	33892256
Kanzonol H,1TMS,isomer #2	COC1=C2CC(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O)COC2=CC2=C1CCC(C)(C)O2	3316.2	Semi standard non polar	33892256
Kanzonol H,2TMS,isomer #1	COC1=C2CC(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C)COC2=CC2=C1CCC(C)(C)O2	3218.5	Semi standard non polar	33892256
Kanzonol H,1TBDMS,isomer #1	COC1=C2CC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)COC2=CC2=C1CCC(C)(C)O2	3508.6	Semi standard non polar	33892256
Kanzonol H,1TBDMS,isomer #2	COC1=C2CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O)COC2=CC2=C1CCC(C)(C)O2	3547.8	Semi standard non polar	33892256
Kanzonol H,2TBDMS,isomer #1	COC1=C2CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)COC2=CC2=C1CCC(C)(C)O2	3591.0	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 H GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2456900000-10ddc002d470c05cb99d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol H GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-1000190000-46b4d1b60ecff1852758	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol H 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 H 10V, Positive-QTOF	splash10-0100-2194400000-42c6c3c07a9d9a4e5fd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 20V, Positive-QTOF	splash10-014i-6797200000-9df497dd12f350e54d40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 40V, Positive-QTOF	splash10-0aor-9422100000-dd633368fac900d11351	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 10V, Negative-QTOF	splash10-00di-0040900000-e6bfeeb6eb533b6cfeca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 20V, Negative-QTOF	splash10-00vj-0697400000-9a990bf43b0c95925122	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 40V, Negative-QTOF	splash10-056r-0977100000-d09dc7f376d33e246f09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 10V, Positive-QTOF	splash10-016r-0009800000-1d13cd4ac2f1e06e3bf7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 20V, Positive-QTOF	splash10-014i-0109000000-acb415f77c6820a67682	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 40V, Positive-QTOF	splash10-006t-2459100000-0fc3c80614401b977cc0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 10V, Negative-QTOF	splash10-00di-0000900000-5b29951e5ffb9123f005	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 20V, Negative-QTOF	splash10-00e9-0009600000-5d0aaedfc0c70e23173f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol H 40V, Negative-QTOF	splash10-00di-0319400000-932619796dfadcdea505	2021-09-24	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

FDB020397

KNApSAcK ID

C00019334

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78190881

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 Kanzonol H (HMDB0040607)

MOL for HMDB0040607 (Kanzonol H)

3D MOL for HMDB0040607 (Kanzonol H)

3D SDF for HMDB0040607 (Kanzonol H)

3D-SDF for HMDB0040607 (Kanzonol H)

PDB for HMDB0040607 (Kanzonol H)

3D PDB for HMDB0040607 (Kanzonol H)

SMILES for HMDB0040607 (Kanzonol H)

INCHI for HMDB0040607 (Kanzonol H)

Structure for HMDB0040607 (Kanzonol H)

3D Structure for HMDB0040607 (Kanzonol H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra