Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:41 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041099

Secondary Accession Numbers

HMDB41099

Metabolite Identification

Common Name

Kanzonol R

Description

Kanzonol R 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 R has been detected, but not quantified in, several different foods, such as herbal tea, green tea, red tea, black tea, and teas (Camellia sinensis). This could make kanzonol R a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol R.

Structure

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


  Mrv0541 05061312232D          

 27 29  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   -1.2375    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    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
   -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
    3.5724    2.0625    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
   -1.4289    0.0000    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
    2.1434    2.0625    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
    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
   -2.1434   -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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0041099
     RDKit          3D
Kanzonol R
 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.5884   -2.9110   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.9305   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.6424    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -0.2944    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9843    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    1.3304    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.9068    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    1.5571    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    0.2840   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.1140   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.7392   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.3811   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.4194   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.6846   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.1896   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.4919   -1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.3180   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.6049   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1697    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.1985    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -0.1004    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.5353    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -1.1128    2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.8819    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.7002    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1763   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.4935    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -3.8328   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410   -2.5027   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718   -3.1530    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -1.0506    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1851    0.6757    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.9167    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.1433   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.1949   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.6475    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.8025   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -1.3097   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -2.2519   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.7736   -3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.6732   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.6074   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    2.0215    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.3013    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.6463    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.1515   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    0.3648    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.6808    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -2.0101    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.4469    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.9815    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.9101   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.1878   -1.5454 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  2  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
  9  3  1  0
 24 12  1  0
 27  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END


  Mrv0541 05061312232D          

 27 29  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   -1.2375    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    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
   -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
    3.5724    2.0625    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
   -1.4289    0.0000    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
    2.1434    2.0625    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
    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
   -2.1434   -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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041099

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3

> <INCHI_KEY>
RRBCXJUMJUPDST-UHFFFAOYSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.4388

> <EXACT_MASS>
370.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.766718330602124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.604902345333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.021614384379927

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.383226135710037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.37399900382998

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
106.12939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041099
     RDKit          3D
Kanzonol R
 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.5884   -2.9110   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.9305   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.6424    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -0.2944    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9843    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    1.3304    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.9068    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    1.5571    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    0.2840   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.1140   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.7392   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.3811   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.4194   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.6846   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.1896   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.4919   -1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.3180   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.6049   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1697    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.1985    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -0.1004    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.5353    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -1.1128    2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.8819    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.7002    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1763   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.4935    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -3.8328   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410   -2.5027   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718   -3.1530    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -1.0506    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1851    0.6757    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.9167    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.1433   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.1949   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.6475    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.8025   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -1.3097   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -2.2519   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.7736   -3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.6732   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.6074   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    2.0215    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.3013    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.6463    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.1515   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    0.3648    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.6808    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -2.0101    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.4469    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.9815    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.9101   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.1878   -1.5454 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  2  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
  9  3  1  0
 24 12  1  0
 27  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  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  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   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      -1.334   2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   13                                                       
CONECT    6    5   17                                                       
CONECT    7    8   16                                                       
CONECT    8    7   19                                                       
CONECT    9   14   18                                                       
CONECT   10   15   20                                                       
CONECT   11   15   21                                                       
CONECT   12   14   27                                                       
CONECT   13    1    2    5                                                  
CONECT   14    9   12   16                                                  
CONECT   15   10   11   23                                                  
CONECT   16    7   14   22                                                  
CONECT   17    6   19   22                                                  
CONECT   18    9   20   21                                                  
CONECT   19    8   17   25                                                  
CONECT   20   10   18   26                                                  
CONECT   21   11   18   27                                                  
CONECT   22   16   17   24                                                  
CONECT   23   15                                                            
CONECT   24   22                                                            
CONECT   25    3   19                                                       
CONECT   26    4   20                                                       
CONECT   27   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0041099
HETATM    1  C1  UNL     1      -5.588  -2.911  -0.213  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.558  -1.930  -0.362  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.809  -0.642   0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.001  -0.294   0.707  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.232   0.984   1.169  1.00  0.00           C  
HETATM    6  O2  UNL     1      -7.449   1.330   1.777  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.220   1.907   1.011  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.021   1.557   0.411  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.780   0.284  -0.054  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.499  -0.114  -0.704  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.423   0.739  -0.061  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.077   0.381  -0.513  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.164  -0.419  -1.615  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.463  -0.685  -1.987  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.569  -0.190  -1.314  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.865  -0.492  -1.738  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.003  -1.318  -2.876  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.326   0.605  -0.219  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.461   1.170   0.545  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.139   0.199   1.425  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.428  -0.100   1.386  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.354   0.535   0.420  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.971  -1.113   2.350  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.008   0.882   0.171  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.879   1.700   1.305  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.796   2.176  -0.431  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.988   2.494   0.248  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.353  -3.833  -0.752  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.541  -2.503  -0.645  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.772  -3.153   0.850  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.779  -1.051   0.816  1.00  0.00           H  
HETATM   32  H5  UNL     1      -8.185   0.676   1.895  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.352   2.917   1.357  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.508   0.143  -1.793  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.299  -1.195  -0.587  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.483   0.647   1.030  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.704  -0.803  -2.136  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.602  -1.310  -2.848  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.405  -2.252  -2.815  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.683  -0.774  -3.805  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.064  -1.673  -2.978  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.193   1.607  -0.157  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.062   2.022   1.162  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.485  -0.301   2.166  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.149   1.646   0.384  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.258   0.151  -0.611  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.406   0.365   0.756  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.127  -0.681   3.359  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.329  -2.010   2.350  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.982  -1.447   2.006  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.034   1.981   1.728  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.033   2.910  -0.133  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.954   2.188  -1.545  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   33
CONECT    8    9    9   27
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   26   36
CONECT   12   13   13   24
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   24   24
CONECT   19   20   42   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   22   45   46   47
CONECT   23   48   49   50
CONECT   24   25
CONECT   25   51
CONECT   26   27   52   53
END

HMDB0041099
     RDKit          3D
Kanzonol R
 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.5884   -2.9110   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.9305   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.6424    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -0.2944    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9843    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    1.3304    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.9068    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    1.5571    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    0.2840   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.1140   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.7392   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.3811   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.4194   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.6846   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.1896   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.4919   -1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.3180   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.6049   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1697    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.1985    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -0.1004    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.5353    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -1.1128    2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.8819    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.7002    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1763   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.4935    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -3.8328   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410   -2.5027   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718   -3.1530    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -1.0506    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1851    0.6757    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.9167    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.1433   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.1949   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.6475    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.8025   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -1.3097   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -2.2519   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.7736   -3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.6732   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.6074   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    2.0215    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.3013    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.6463    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.1515   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    0.3648    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.6808    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -2.0101    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.4469    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.9815    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.9101   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.1878   -1.5454 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  2  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
  9  3  1  0
 24 12  1  0
 27  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-7,2'-Dihydroxy-5,4'-dimethoxy-3'-prenylisoflavan	HMDB
2',7-Dihydroxy-4',5-dimethoxy-3'-prenylisoflavan	HMDB

Chemical Formula

C₂₂H₂₆O₅

Average Molecular Weight

370.4388

Monoisotopic Molecular Weight

370.178023942

IUPAC Name

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

Traditional Name

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

CAS Registry Number

156250-73-6

SMILES

COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1

InChI Identifier

InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3

InChI Key

RRBCXJUMJUPDST-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

4p-methoxyisoflavonoid
5-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041099)

Cellular substructure

Membrane (HMDB: HMDB0041099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041099)

Source

Exogenous

Food

Food (HMDB: HMDB0041099)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041099)

Not Available

Nutrient (HMDB: HMDB0041099)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	69 - 72 °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	0.0072 g/L	ALOGPS
logP	3.92	ALOGPS
logP	4.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.38	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	5	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	40.77 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]+	188.131	31661259
DarkChem	[M-H]-	189.964	31661259
DeepCCS	[M+H]+	190.335	30932474
DeepCCS	[M-H]-	187.977	30932474
DeepCCS	[M-2H]-	222.228	30932474
DeepCCS	[M+Na]+	197.556	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol R	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1	4134.5	Standard polar	33892256
Kanzonol R	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1	3093.1	Standard non polar	33892256
Kanzonol R	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1	3391.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol R,1TMS,isomer #1	COC1=CC(O)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3097.6	Semi standard non polar	33892256
Kanzonol R,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O)CO2	3120.2	Semi standard non polar	33892256
Kanzonol R,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O[Si](C)(C)C)CO2	3014.6	Semi standard non polar	33892256
Kanzonol R,1TBDMS,isomer #1	COC1=CC(O)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)CO2	3336.3	Semi standard non polar	33892256
Kanzonol R,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O)CO2	3375.7	Semi standard non polar	33892256
Kanzonol R,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1CC(C1=CC=C(OC)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C)CO2	3435.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol R GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1029000000-d0876df14ce28ec3b586	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol R GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-2030920000-821ccf75b6599228f51a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol R 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 R 10V, Positive-QTOF	splash10-0uk9-0907000000-457f5ef0ea037ec36a2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 20V, Positive-QTOF	splash10-0zg0-3923000000-8bc7d22ecfd450620358	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 40V, Positive-QTOF	splash10-0a4i-8903000000-7d789d708b8df575b3da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 10V, Negative-QTOF	splash10-014i-0209000000-9cabee3d4faaa38d6132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 20V, Negative-QTOF	splash10-0fvi-0907000000-e41af49874561407e735	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 40V, Negative-QTOF	splash10-004i-0935000000-5e7b760805e4fb3770da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 10V, Positive-QTOF	splash10-00di-0209000000-b875099ea9ea4cc6a724	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 20V, Positive-QTOF	splash10-00li-0903000000-68e97478783bdaf08b32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 40V, Positive-QTOF	splash10-000i-3915000000-b65febecc1b707b7edc1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 10V, Negative-QTOF	splash10-014i-0009000000-bc94bef3adca75259385	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 20V, Negative-QTOF	splash10-014r-0009000000-fe55a9e3512219049d11	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol R 40V, Negative-QTOF	splash10-084i-1729000000-c1dca8165789c4b9b3f5	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

FDB020981

KNApSAcK ID

C00019330

Chemspider ID

35015103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753027

PDB ID

Not Available

ChEBI ID

175772

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 R (HMDB0041099)

MOL for HMDB0041099 (Kanzonol R)

3D MOL for HMDB0041099 (Kanzonol R)

3D SDF for HMDB0041099 (Kanzonol R)

3D-SDF for HMDB0041099 (Kanzonol R)

PDB for HMDB0041099 (Kanzonol R)

3D PDB for HMDB0041099 (Kanzonol R)

SMILES for HMDB0041099 (Kanzonol R)

INCHI for HMDB0041099 (Kanzonol R)

Structure for HMDB0041099 (Kanzonol R)

3D Structure for HMDB0041099 (Kanzonol R)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra