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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:44 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041100

Secondary Accession Numbers

HMDB41100

Metabolite Identification

Common Name

Kanzonol N

Description

Kanzonol N 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 N has been detected, but not quantified in, herbs and spices. This could make kanzonol N a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol N.

Structure

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


  Mrv0541 05061312232D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    2.1434   -0.4125    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
   -0.7145   -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
   -1.4289    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.7145    1.2375    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
   -0.7145   -0.4125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  2  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0041100
     RDKit          3D
Kanzonol N
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.3236   -3.1932   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.0991   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -1.2881   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.4347   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.5528    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.6782    1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.4796    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    1.4044    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    2.3361    2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.6156    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2431   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.1669   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.4287   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.6743   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.5186   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.8031   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.2464   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5206   -2.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3862   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3293   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5045    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.0511    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3233    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.9678    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.1248   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.7087    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.8483   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6477    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -3.7271   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -2.8892   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -3.9249   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -2.2391   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344   -1.4354    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.2897    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.2873   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2751   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.0629    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0173   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.4704   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    2.1573   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.4429   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.3496   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    1.5335    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -2.0235    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -1.7510    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.2137    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.3308    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.7450    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.3994    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.1502    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.5255    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.1880   -1.0044 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 25 14  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv0541 05061312232D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    2.1434   -0.4125    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
   -0.7145   -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
   -1.4289    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.7145    1.2375    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
   -0.7145   -0.4125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  2  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041100

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3

> <INCHI_KEY>
ANRYVYXUTFJPOR-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04835656212994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.821510633999999

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.419415824352223

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.653243491612264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.581549174358785

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
108.23109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041100
     RDKit          3D
Kanzonol N
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.3236   -3.1932   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.0991   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -1.2881   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.4347   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.5528    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.6782    1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.4796    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    1.4044    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    2.3361    2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.6156    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2431   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.1669   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.4287   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.6743   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.5186   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.8031   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.2464   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5206   -2.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3862   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3293   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5045    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.0511    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3233    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.9678    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.1248   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.7087    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.8483   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6477    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -3.7271   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -2.8892   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -3.9249   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -2.2391   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344   -1.4354    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.2897    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.2873   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2751   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.0629    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0173   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.4704   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    2.1573   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.4429   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.3496   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    1.5335    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -2.0235    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -1.7510    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.2137    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.3308    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.7450    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.3994    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.1502    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.5255    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.1880   -1.0044 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 25 14  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   0.000   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   27                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    7   14                                                       
CONECT    7    6   18                                                       
CONECT    8   13   16                                                       
CONECT    9   19   20                                                       
CONECT   10   17   23                                                       
CONECT   11   13   28                                                       
CONECT   12    1    2    4                                                  
CONECT   13    8   11   14                                                  
CONECT   14    6   13   21                                                  
CONECT   15    5   18   21                                                  
CONECT   16    8   20   22                                                  
CONECT   17   10   19   22                                                  
CONECT   18    7   15   24                                                  
CONECT   19    9   17   25                                                  
CONECT   20    9   16   27                                                  
CONECT   21   14   15   26                                                  
CONECT   22   16   17   28                                                  
CONECT   23   10                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   21                                                            
CONECT   27    3   20                                                       
CONECT   28   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041100
HETATM    1  C1  UNL     1      -4.324  -3.193  -2.263  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.613  -2.099  -1.796  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.012  -1.288  -0.769  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.172  -1.435  -0.073  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.511  -0.553   0.969  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.674  -0.678   1.686  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.610   0.480   1.264  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.987   1.404   2.337  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.190   2.336   2.613  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.436   0.616   0.557  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.127  -0.243  -0.446  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.873  -0.167  -1.269  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.803   0.429  -0.350  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.469   0.674  -1.001  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.582   1.519  -2.082  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.847   1.803  -2.588  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.978   1.246  -2.021  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.236   1.521  -2.520  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.844   0.386  -0.925  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.047  -0.329  -0.406  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.821   0.504   0.500  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.210   0.051   1.706  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.846  -1.323   2.131  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.028   0.968   2.596  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.629   0.125  -0.441  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.417  -0.709   0.646  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.431   1.848  -0.051  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.516   1.648   0.869  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.945  -3.727  -1.546  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.930  -2.889  -3.146  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.536  -3.925  -2.651  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.841  -2.239  -0.333  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.334  -1.435   1.476  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.901   1.290   2.857  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.051   0.287  -2.200  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.531  -1.275  -1.338  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.722  -0.063   0.599  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.257   2.017  -2.578  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.907   2.470  -3.441  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.304   2.157  -3.327  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.716  -0.443  -1.362  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.806  -1.350  -0.119  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.124   1.534   0.268  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.675  -2.023   1.288  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.679  -1.751   2.788  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.898  -1.214   2.706  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.376   0.331   3.455  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.379   1.745   2.981  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.885   1.399   2.071  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.199  -1.150   1.074  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.700   2.525   0.351  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.874   2.188  -1.004  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   10
CONECT    8    9    9   34
CONECT   10   11   11   28
CONECT   11   12
CONECT   12   13   35   36
CONECT   13   14   27   37
CONECT   14   15   15   25
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   25   25
CONECT   20   21   41   42
CONECT   21   22   22   43
CONECT   22   23   24
CONECT   23   44   45   46
CONECT   24   47   48   49
CONECT   25   26
CONECT   26   50
CONECT   27   28   51   52
END

HMDB0041100
     RDKit          3D
Kanzonol N
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.3236   -3.1932   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.0991   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -1.2881   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.4347   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.5528    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.6782    1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.4796    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    1.4044    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    2.3361    2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.6156    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2431   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.1669   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.4287   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.6743   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.5186   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.8031   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.2464   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5206   -2.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3862   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3293   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5045    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.0511    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3233    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.9678    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.1248   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.7087    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.8483   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6477    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -3.7271   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -2.8892   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -3.9249   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -2.2391   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344   -1.4354    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.2897    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.2873   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2751   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.0629    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0173   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.4704   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    2.1573   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.4429   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.3496   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    1.5335    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -2.0235    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -1.7510    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.2137    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.3308    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.7450    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.3994    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.1502    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.5255    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.1880   -1.0044 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 25 14  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-8-Carboxyaldehyde-7,2',4'-trihydroxy-5-methoxy-3'-prenylisoflavan	HMDB

Chemical Formula

C₂₂H₂₄O₆

Average Molecular Weight

384.4224

Monoisotopic Molecular Weight

384.1572885

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

Traditional Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

CAS Registry Number

156250-71-4

SMILES

COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1

InChI Identifier

InChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3

InChI Key

ANRYVYXUTFJPOR-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

Substituents

5-methoxyisoflavonoid-skeleton
Isoflavanol
Hydroxyisoflavonoid
Isoflavan
Chromane
Benzopyran
1-benzopyran
Anisole
Resorcinol
Aryl-aldehyde
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041100)

Cellular substructure

Membrane (HMDB: HMDB0041100)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041100)

Source

Exogenous

Food

Food (HMDB: HMDB0041100)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041100)

Not Available

Nutrient (HMDB: HMDB0041100)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.57	ALOGPS
logP	4.82	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-4.6	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	5	ChemAxon
Refractivity	108.23 m³·mol⁻¹	ChemAxon
Polarizability	41.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.039	31661259
DarkChem	[M-H]-	194.276	31661259
DeepCCS	[M+H]+	197.91	30932474
DeepCCS	[M-H]-	195.552	30932474
DeepCCS	[M-2H]-	229.074	30932474
DeepCCS	[M+Na]+	204.303	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol N	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1	4195.2	Standard polar	33892256
Kanzonol N	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3322.1	Standard non polar	33892256
Kanzonol N	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1	3611.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol N,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O)CO2	3407.6	Semi standard non polar	33892256
Kanzonol N,1TMS,isomer #2	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3309.1	Semi standard non polar	33892256
Kanzonol N,1TMS,isomer #3	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O)CO2	3344.0	Semi standard non polar	33892256
Kanzonol N,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O)CO2	3285.8	Semi standard non polar	33892256
Kanzonol N,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3251.0	Semi standard non polar	33892256
Kanzonol N,2TMS,isomer #3	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3232.4	Semi standard non polar	33892256
Kanzonol N,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3213.5	Semi standard non polar	33892256
Kanzonol N,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O)CO2	3676.1	Semi standard non polar	33892256
Kanzonol N,1TBDMS,isomer #2	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)CO2	3573.7	Semi standard non polar	33892256
Kanzonol N,1TBDMS,isomer #3	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O)CO2	3620.8	Semi standard non polar	33892256
Kanzonol N,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O)CO2	3770.5	Semi standard non polar	33892256
Kanzonol N,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)CO2	3699.2	Semi standard non polar	33892256
Kanzonol N,2TBDMS,isomer #3	COC1=CC(O)=C(C=O)C2=C1CC(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	3670.7	Semi standard non polar	33892256
Kanzonol N,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1CC(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	3834.2	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 N GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-1309000000-83e3c688392da33fc309	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol N GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1000090000-4d65f917c834ce6418e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol N 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 N 10V, Positive-QTOF	splash10-001r-0918000000-c70464323e7dbb6e8370	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 20V, Positive-QTOF	splash10-0159-1933000000-d72eca9e0760d9db3b97	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 40V, Positive-QTOF	splash10-014j-3901000000-0fb7b298ee08de94f741	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 10V, Negative-QTOF	splash10-001i-0219000000-24bf582e9e40b909e0e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 20V, Negative-QTOF	splash10-0059-0936000000-901795ab3c451e04edb8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 40V, Negative-QTOF	splash10-004r-1911000000-7f7c6584addde30a5c9d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 10V, Positive-QTOF	splash10-004r-0009000000-c1ec17d8dcc5f6705531	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 20V, Positive-QTOF	splash10-004i-0129000000-ea2f4023adca3110c247	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 40V, Positive-QTOF	splash10-0a6r-0976000000-a5ee2eb1fc15a122bc4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 10V, Negative-QTOF	splash10-001i-0009000000-30d2b8786aad6ec803f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 20V, Negative-QTOF	splash10-053i-0009000000-19637e075671c917fc1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol N 40V, Negative-QTOF	splash10-0f80-0739000000-45b40ab0a60a9b864914	2021-09-22	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

FDB020982

KNApSAcK ID

C00019327

Chemspider ID

35015104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753028

PDB ID

Not Available

ChEBI ID

175909

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 N (HMDB0041100)

MOL for HMDB0041100 (Kanzonol N)

3D MOL for HMDB0041100 (Kanzonol N)

3D SDF for HMDB0041100 (Kanzonol N)

3D-SDF for HMDB0041100 (Kanzonol N)

PDB for HMDB0041100 (Kanzonol N)

3D PDB for HMDB0041100 (Kanzonol N)

SMILES for HMDB0041100 (Kanzonol N)

INCHI for HMDB0041100 (Kanzonol N)

Structure for HMDB0041100 (Kanzonol N)

3D Structure for HMDB0041100 (Kanzonol N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra