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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:54 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040606

Secondary Accession Numbers

HMDB40606

Metabolite Identification

Common Name

Kanzonol I

Description

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

Structure

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


  Mrv0541 05061311582D          

 32 35  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    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
   -2.1434    9.4875    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
   -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
    1.4289    3.3000    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    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
    0.7145    4.5375    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  2  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29 23  1  0  0  0  0
 30  6  1  0  0  0  0
 30 25  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0040606
     RDKit          3D
Kanzonol I
 64 67  0  0  0  0  0  0  0  0999 V2000
    3.7329   -1.7692    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -1.4375    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.8571    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.5945    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.0004    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3178    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.0609   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.3840   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.5697   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.5181    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.8117   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.2210    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.0101   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.9068   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    2.0157    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.9464   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    0.9119   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.2524   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.3356   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -2.4094   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.4068   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.4799   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -1.3150   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.2421   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8358    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.9530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.2542    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    2.1924   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -0.1764    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.2280   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9914    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.2552    1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -0.9238    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -2.6101    3.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1265    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.8372    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.1737   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.4586   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9292   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -1.7903    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8039   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    0.3180    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -0.1636   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.1668   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.5701   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.2364    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.9453   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.5893   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.0242   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5284   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.8368   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.3687   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2761   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -3.6239   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    1.4944    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    0.4341    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.1650    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    2.2920    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.1493   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187    3.0540    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.1915    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -2.0798   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    2.0663    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.6327    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  3  1  0
 24 18  1  0
 32  5  1  0
 30 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END


  Mrv0541 05061311582D          

 32 35  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    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
   -2.1434    9.4875    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
   -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
    1.4289    3.3000    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    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
    0.7145    4.5375    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  2  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29 23  1  0  0  0  0
 30  6  1  0  0  0  0
 30 25  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040606

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3

> <INCHI_KEY>
RVKDAOFCDAPVGX-UHFFFAOYSA-N

> <FORMULA>
C27H32O5

> <MOLECULAR_WEIGHT>
436.54

> <EXACT_MASS>
436.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27864128724832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.809091068999999

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.627282467142829

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26990690171281

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
128.54189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040606
     RDKit          3D
Kanzonol I
 64 67  0  0  0  0  0  0  0  0999 V2000
    3.7329   -1.7692    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -1.4375    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.8571    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.5945    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.0004    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3178    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.0609   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.3840   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.5697   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.5181    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.8117   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.2210    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.0101   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.9068   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    2.0157    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.9464   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    0.9119   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.2524   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.3356   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -2.4094   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.4068   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.4799   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -1.3150   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.2421   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8358    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.9530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.2542    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    2.1924   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -0.1764    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.2280   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9914    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.2552    1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -0.9238    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -2.6101    3.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1265    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.8372    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.1737   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.4586   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9292   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -1.7903    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8039   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    0.3180    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -0.1636   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.1668   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.5701   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.2364    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.9453   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.5893   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.0242   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5284   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.8368   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.3687   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2761   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -3.6239   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    1.4944    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    0.4341    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.1650    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    2.2920    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.1493   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187    3.0540    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.1915    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -2.0798   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    2.0663    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.6327    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  3  1  0
 24 18  1  0
 32  5  1  0
 30 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  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      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.518   8.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.528   9.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8   16                                                       
CONECT    8    7   20                                                       
CONECT    9   10   18                                                       
CONECT   10    9   22                                                       
CONECT   11   12   19                                                       
CONECT   12   11   27                                                       
CONECT   13   17   21                                                       
CONECT   14   23   24                                                       
CONECT   15   17   31                                                       
CONECT   16    1    2    7                                                  
CONECT   17   13   15   18                                                  
CONECT   18    9   17   26                                                  
CONECT   19   11   22   26                                                  
CONECT   20    8   23   25                                                  
CONECT   21   13   24   25                                                  
CONECT   22   10   19   28                                                  
CONECT   23   14   20   29                                                  
CONECT   24   14   21   31                                                  
CONECT   25   20   21   30                                                  
CONECT   26   18   19   32                                                  
CONECT   27    3    4   12   32                                             
CONECT   28   22                                                            
CONECT   29    5   23                                                       
CONECT   30    6   25                                                       
CONECT   31   15   24                                                       
CONECT   32   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0040606
HETATM    1  C1  UNL     1       3.733  -1.769   3.668  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.966  -1.437   2.312  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.939  -0.857   1.603  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.712  -0.594   2.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.673   0.000   1.425  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.928   0.318   0.098  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.154   0.061  -0.483  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.371   0.384  -1.792  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.085  -0.570  -2.790  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.131  -0.518   0.276  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.450  -0.812  -0.320  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.403   0.221   0.235  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.080   1.010  -0.561  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.928   0.907  -2.026  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.007   2.016   0.006  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.116   0.946  -0.709  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.495   0.912  -0.154  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.304  -0.252  -0.585  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.704  -1.336  -1.180  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.502  -2.409  -1.553  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.888  -2.407  -1.335  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.651  -3.480  -1.713  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.488  -1.315  -0.735  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.678  -0.242  -0.366  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.275   0.836   0.221  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.595   0.953   0.554  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.730   1.254   2.045  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.157   2.192  -0.159  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.419  -0.176   0.151  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.907  -1.228  -0.444  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.543   0.991   1.346  1.00  0.00           C  
HETATM   32  O5  UNL     1      -0.547   0.255   1.999  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.271  -0.924   4.232  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.003  -2.610   3.678  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.649  -2.126   4.176  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.510  -0.837   3.189  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.335  -0.174  -3.513  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.618  -1.459  -2.322  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.000  -0.929  -3.308  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.870  -1.790   0.048  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.445  -0.804  -1.412  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.536   0.318   1.311  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.129  -0.164  -2.329  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.914   1.167  -2.392  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.663   1.570  -2.543  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.697   2.236   1.053  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.035   2.945  -0.615  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.030   1.589  -0.032  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.218   2.024  -0.848  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.086   0.528  -1.733  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.027   1.837  -0.526  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.626  -1.369  -1.359  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.085  -3.276  -2.020  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.618  -3.624  -1.628  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.764   1.494   2.304  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.326   0.434   2.655  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.118   2.165   2.233  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.242   2.292   0.003  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.839   2.149  -1.205  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.619   3.054   0.317  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.521  -0.191   0.335  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.523  -2.080  -0.746  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.532   2.066   1.647  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.559   0.633   1.700  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   36
CONECT    5    6    6   32
CONECT    6    7   16
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   37   38   39
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17   49   50
CONECT   17   18   31   51
CONECT   18   19   19   24
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   23
CONECT   22   54
CONECT   23   24   24   30
CONECT   24   25
CONECT   25   26
CONECT   26   27   28   29
CONECT   27   55   56   57
CONECT   28   58   59   60
CONECT   29   30   30   61
CONECT   30   62
CONECT   31   32   63   64
END

HMDB0040606
     RDKit          3D
Kanzonol I
 64 67  0  0  0  0  0  0  0  0999 V2000
    3.7329   -1.7692    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -1.4375    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.8571    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.5945    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.0004    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3178    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.0609   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.3840   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.5697   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.5181    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.8117   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.2210    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.0101   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.9068   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    2.0157    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.9464   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    0.9119   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.2524   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.3356   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -2.4094   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.4068   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.4799   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -1.3150   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.2421   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8358    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.9530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.2542    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    2.1924   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -0.1764    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.2280   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9914    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.2552    1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -0.9238    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -2.6101    3.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1265    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.8372    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.1737   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.4586   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9292   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -1.7903    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8039   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    0.3180    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -0.1636   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.1668   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.5701   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.2364    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.9453   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.5893   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.0242   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5284   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.8368   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.3687   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2761   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -3.6239   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    1.4944    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    0.4341    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.1650    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    2.2920    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.1493   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187    3.0540    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.1915    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -2.0798   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    2.0663    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.6327    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  3  1  0
 24 18  1  0
 32  5  1  0
 30 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-4'-Hydroxy-5,7-dimethoxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':2',3']isoflavan	HMDB

Chemical Formula

C₂₇H₃₂O₅

Average Molecular Weight

436.54

Monoisotopic Molecular Weight

436.224974134

IUPAC Name

8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol

Traditional Name

8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethylchromen-5-ol

CAS Registry Number

152546-94-6

SMILES

COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3

InChI Key

RVKDAOFCDAPVGX-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
7-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavan
2,2-dimethyl-1-benzopyran
1-benzopyran
Chromane
Benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
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: HMDB0040606)

Cellular substructure

Membrane (HMDB: HMDB0040606)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040606)

Source

Exogenous

Food

Food (HMDB: HMDB0040606)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040606)

Not Available

Nutrient (HMDB: HMDB0040606)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00053 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00084 g/L	ALOGPS
logP	5.45	ALOGPS
logP	5.81	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.54 m³·mol⁻¹	ChemAxon
Polarizability	49.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.971	31661259
DarkChem	[M-H]-	201.52	31661259
DeepCCS	[M+H]+	207.852	30932474
DeepCCS	[M-H]-	205.475	30932474
DeepCCS	[M-2H]-	238.361	30932474
DeepCCS	[M+Na]+	213.926	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	204.9	32859911
AllCCS	[M+NH4]+	209.8	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol I	COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C	4300.9	Standard polar	33892256
Kanzonol I	COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C	3358.9	Standard non polar	33892256
Kanzonol I	COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C	3464.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol I,1TMS,isomer #1	COC1=CC2=C(CC(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)CO2)C(OC)=C1CC=C(C)C	3234.2	Semi standard non polar	33892256
Kanzonol I,1TBDMS,isomer #1	COC1=CC2=C(CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)CO2)C(OC)=C1CC=C(C)C	3460.7	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 I GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1106900000-a5878cee8f8e790c9ccb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol I GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2020900000-438d6145b3721a474a46	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol I 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 I 10V, Negative-QTOF	splash10-000i-0030900000-12944ecef294fd981efe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 20V, Negative-QTOF	splash10-00p0-0453900000-a34ebac2313130075d79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 40V, Negative-QTOF	splash10-0gdl-0967200000-5ca496b068bdc400a4b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 10V, Negative-QTOF	splash10-000i-0000900000-0caf6278735936927358	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 20V, Negative-QTOF	splash10-000i-0102900000-c06e8e2c70a5f3f916ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 40V, Negative-QTOF	splash10-0543-1239400000-b95c3676e8304a7294a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 10V, Positive-QTOF	splash10-000i-1092600000-1baa7009c31251acbcef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 20V, Positive-QTOF	splash10-0awi-5193300000-c30eac24a9671e952b3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 40V, Positive-QTOF	splash10-0aos-8931200000-bb9c435b4d2581bc8a99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 10V, Positive-QTOF	splash10-000i-0004900000-de94745da46468e36b66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 20V, Positive-QTOF	splash10-001i-0009100000-038412d1d6b4de864643	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol I 40V, Positive-QTOF	splash10-0lfr-3759300000-fe05219205a021eab004	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

FDB020396

KNApSAcK ID

C00019335

Chemspider ID

35014968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752863

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884661

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 I (HMDB0040606)

MOL for HMDB0040606 (Kanzonol I)

3D MOL for HMDB0040606 (Kanzonol I)

3D SDF for HMDB0040606 (Kanzonol I)

3D-SDF for HMDB0040606 (Kanzonol I)

PDB for HMDB0040606 (Kanzonol I)

3D PDB for HMDB0040606 (Kanzonol I)

SMILES for HMDB0040606 (Kanzonol I)

INCHI for HMDB0040606 (Kanzonol I)

Structure for HMDB0040606 (Kanzonol I)

3D Structure for HMDB0040606 (Kanzonol I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra