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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:51 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041102

Secondary Accession Numbers

HMDB41102

Metabolite Identification

Common Name

Kanzonol O

Description

Kanzonol O belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Kanzonol O has been detected, but not quantified in, herbs and spices. This could make kanzonol O a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol O.

Structure

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


  Mrv0541 05061312232D          

 28 31  0  0  0  0            999 V2000
    4.3848    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0041102
     RDKit          3D
Kanzonol O
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.5232   -1.6431    2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.4647    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.4619    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.3673    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    1.3908    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    2.2308    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.5532   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.6110   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    3.3587   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7332   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.2891    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.1907    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.3658   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1841   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.5280   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -3.2343   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.6308   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -3.3468   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.2859   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.5815   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    0.7613   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3814    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.4832    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.8151   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    0.6227   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -0.6040   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.1176   -1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9391   -1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -2.3082    3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.6705    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -2.0395    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2476    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    2.0606    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    2.7269   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.5115    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.0685   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4244    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.0177   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.2716   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -2.9848   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.8554    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.5221    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    1.1620    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    2.9516   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5251    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    3.1409   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    1.1006    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -1.1176   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -0.8154   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.5335   -2.3177 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  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 20 14  1  0
 28 10  1  0
 26 19  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
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061312232D          

 28 31  0  0  0  0            999 V2000
    4.3848    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041102

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3

> <INCHI_KEY>
KSXQVRGDUCBPNX-UHFFFAOYSA-N

> <FORMULA>
C22H22O6

> <MOLECULAR_WEIGHT>
382.4065

> <EXACT_MASS>
382.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01869170016958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.297132358333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.68257194533948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.703653803824563

> <JCHEM_PKA_STRONGEST_BASIC>
-4.416888722509218

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.40079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041102
     RDKit          3D
Kanzonol O
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.5232   -1.6431    2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.4647    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.4619    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.3673    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    1.3908    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    2.2308    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.5532   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.6110   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    3.3587   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7332   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.2891    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.1907    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.3658   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1841   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.5280   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -3.2343   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.6308   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -3.3468   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.2859   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.5815   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    0.7613   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3814    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.4832    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.8151   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    0.6227   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -0.6040   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.1176   -1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9391   -1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -2.3082    3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.6705    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -2.0395    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2476    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    2.0606    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    2.7269   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.5115    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.0685   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4244    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.0177   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.2716   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -2.9848   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.8554    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.5221    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    1.1620    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    2.9516   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5251    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    3.1409   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    1.1006    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -1.1176   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -0.8154   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.5335   -2.3177 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  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 20 14  1  0
 28 10  1  0
 26 19  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
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  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       8.185   8.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.195   9.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   26                                                            
CONECT    4    5   13                                                       
CONECT    5    4   17                                                       
CONECT    6    7   14                                                       
CONECT    7    6   22                                                       
CONECT    8   12   15                                                       
CONECT    9   18   19                                                       
CONECT   10   16   23                                                       
CONECT   11   12   27                                                       
CONECT   12    8   11   13                                                  
CONECT   13    4   12   21                                                  
CONECT   14    6   17   21                                                  
CONECT   15    8   19   20                                                  
CONECT   16   10   18   20                                                  
CONECT   17    5   14   24                                                  
CONECT   18    9   16   25                                                  
CONECT   19    9   15   26                                                  
CONECT   20   15   16   27                                                  
CONECT   21   13   14   28                                                  
CONECT   22    1    2    7   28                                             
CONECT   23   10                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    3   19                                                       
CONECT   27   11   20                                                       
CONECT   28   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041102
HETATM    1  C1  UNL     1       4.523  -1.643   2.923  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.494  -1.465   1.982  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.552  -0.462   1.029  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.668   0.367   1.030  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.788   1.391   0.110  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.894   2.231   0.091  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.762   1.553  -0.796  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.866   2.611  -1.783  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.841   3.359  -1.831  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.647   0.733  -0.805  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.534  -0.289   0.112  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.353  -1.191   0.065  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.167  -0.366  -0.368  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.072  -1.184  -0.581  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.045  -2.528  -0.880  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.216  -3.234  -1.110  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.460  -2.631  -1.047  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.616  -3.347  -1.282  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.501  -1.286  -0.745  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.310  -0.581  -0.520  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.381   0.761  -0.236  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.539   1.381   0.218  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.476   1.483   1.776  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.609   2.815  -0.319  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.754   0.623  -0.057  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.755  -0.604  -0.494  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.531   0.118  -1.779  1.00  0.00           C  
HETATM   28  O6  UNL     1       1.647   0.939  -1.725  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.181  -2.308   3.760  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.801  -0.670   3.413  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.448  -2.040   2.467  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.467   0.248   1.739  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.618   2.061   0.776  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.038   2.727  -2.489  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.186  -1.511   1.137  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.563  -2.069  -0.538  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.021   0.424   0.334  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.084  -3.018  -0.932  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.165  -4.272  -1.344  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.532  -2.985  -1.253  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.628   0.855   2.120  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.236   2.522   2.074  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.423   1.162   2.232  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.369   2.952  -1.090  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.814   3.525   0.541  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.631   3.141  -0.718  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.745   1.101   0.111  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.712  -1.118  -0.669  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.869  -0.815  -2.332  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.344   0.534  -2.318  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   20
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   20   26
CONECT   20   21
CONECT   21   22
CONECT   22   23   24   25
CONECT   23   41   42   43
CONECT   24   44   45   46
CONECT   25   26   26   47
CONECT   26   48
CONECT   27   28   49   50
END

HMDB0041102
     RDKit          3D
Kanzonol O
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.5232   -1.6431    2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.4647    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.4619    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.3673    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    1.3908    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    2.2308    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.5532   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.6110   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    3.3587   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7332   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.2891    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.1907    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.3658   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1841   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.5280   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -3.2343   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.6308   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -3.3468   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.2859   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.5815   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    0.7613   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3814    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.4832    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.8151   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    0.6227   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -0.6040   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.1176   -1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9391   -1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -2.3082    3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.6705    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -2.0395    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2476    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    2.0606    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    2.7269   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.5115    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.0685   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4244    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.0177   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.2716   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -2.9848   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.8554    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.5221    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    1.1620    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    2.9516   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5251    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    3.1409   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    1.1006    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -1.1176   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -0.8154   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.5335   -2.3177 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
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 15 16  1  0
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 17 18  1  0
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 20 21  1  0
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 22 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 20 14  1  0
 28 10  1  0
 26 19  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
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 25 47  1  0
 26 48  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-8-Carboxyaldehyde-7,4'-dihydroxy-5-methoxy-6'',6''-dimethylpyrano[2'',3'':2',3']isoflavan	HMDB

Chemical Formula

C₂₂H₂₂O₆

Average Molecular Weight

382.4065

Monoisotopic Molecular Weight

382.141638436

IUPAC Name

7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

Traditional Name

7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

CAS Registry Number

156250-69-0

SMILES

COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3

InChI Key

KSXQVRGDUCBPNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
5-methoxyisoflavonoid-skeleton
Isoflavanol
Hydroxyisoflavonoid
Isoflavan
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Aryl-aldehyde
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
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: HMDB0041102)

Cellular substructure

Membrane (HMDB: HMDB0041102)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041102)

Source

Exogenous

Food

Food (HMDB: HMDB0041102)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041102)

Not Available

Nutrient (HMDB: HMDB0041102)

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	0.0087 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.3	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.4 m³·mol⁻¹	ChemAxon
Polarizability	40.02 Å³	ChemAxon
Number of Rings	4	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]+	189.765	31661259
DarkChem	[M-H]-	189.424	31661259
DeepCCS	[M+H]+	195.164	30932474
DeepCCS	[M-H]-	192.806	30932474
DeepCCS	[M-2H]-	226.386	30932474
DeepCCS	[M+Na]+	201.615	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol O	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	4266.4	Standard polar	33892256
Kanzonol O	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3242.1	Standard non polar	33892256
Kanzonol O	COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3414.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol O,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C3=C1OC(C)(C)C=C3)CO2	3194.4	Semi standard non polar	33892256
Kanzonol O,1TMS,isomer #2	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C3=C1OC(C)(C)C=C3)CO2	3177.0	Semi standard non polar	33892256
Kanzonol O,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C)C3=C1OC(C)(C)C=C3)CO2	3130.4	Semi standard non polar	33892256
Kanzonol O,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1CC(C1=CC=C(O)C3=C1OC(C)(C)C=C3)CO2	3472.3	Semi standard non polar	33892256
Kanzonol O,1TBDMS,isomer #2	COC1=CC(O)=C(C=O)C2=C1CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1OC(C)(C)C=C3)CO2	3451.3	Semi standard non polar	33892256
Kanzonol O,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)C3=C1OC(C)(C)C=C3)CO2	3624.7	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 O GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0219000000-7286459d9c9780dba687	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol O GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2221690000-0f9f68ebcf1efb6ae732	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol O 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 O 10V, Positive-QTOF	splash10-001i-0918000000-af91d24fe6efee2fd190	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 20V, Positive-QTOF	splash10-00o0-0925000000-57739b06e7675522f807	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 40V, Positive-QTOF	splash10-00l2-1910000000-4676ebdfe043bb14c824	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 10V, Negative-QTOF	splash10-001i-0219000000-2466ce153f1bd2826bab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 20V, Negative-QTOF	splash10-0059-0829000000-889949d048a0ce43748b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 40V, Negative-QTOF	splash10-00os-1921000000-259dcc3b3b8a61e7e5f1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 10V, Negative-QTOF	splash10-001i-0009000000-7ff3bcbf218e8945797b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 20V, Negative-QTOF	splash10-0ugr-0009000000-8f7427e4f4f9410f22a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 40V, Negative-QTOF	splash10-05i9-0339000000-978a964f8b6b5d869a12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 10V, Positive-QTOF	splash10-001i-0009000000-d94925a5a63c5ae35387	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 20V, Positive-QTOF	splash10-001i-0019000000-a3d76537b08a4fa4f502	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol O 40V, Positive-QTOF	splash10-0udi-0379000000-5f25826d3bfbc9355c52	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

FDB020984

KNApSAcK ID

C00019328

Chemspider ID

35015106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753030

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 O (HMDB0041102)

MOL for HMDB0041102 (Kanzonol O)

3D MOL for HMDB0041102 (Kanzonol O)

3D SDF for HMDB0041102 (Kanzonol O)

3D-SDF for HMDB0041102 (Kanzonol O)

PDB for HMDB0041102 (Kanzonol O)

3D PDB for HMDB0041102 (Kanzonol O)

SMILES for HMDB0041102 (Kanzonol O)

INCHI for HMDB0041102 (Kanzonol O)

Structure for HMDB0041102 (Kanzonol O)

3D Structure for HMDB0041102 (Kanzonol O)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra