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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:45 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041116

Secondary Accession Numbers

HMDB41116

Metabolite Identification

Common Name

Kanzonol L

Description

Kanzonol L belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Kanzonol L has been detected, but not quantified in, herbs and spices. This could make kanzonol L a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Kanzonol L.

Structure

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


  Mrv0541 05061312242D          

 36 39  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    5.7158    0.8250    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    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
    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    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
    2.1434    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
    2.8579    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 16  1  1  0  0  0  0
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 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  2  0  0  0  0
 35 15  1  0  0  0  0
 35 29  1  0  0  0  0
 36 28  1  0  0  0  0
 36 30  1  0  0  0  0
M  END

HMDB0041116
     RDKit          3D
Kanzonol L
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.4800    2.5468    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    2.1182    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.2570    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    2.5128   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8112   -0.5512   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5752   -2.8548    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -3.6246    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -3.9767   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -4.1620    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.2551   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.0493    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.5988    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.7507    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.2988    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    2.3339    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.7866    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    2.2504    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.6896    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    1.2169    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 67  1  0
 36 68  1  0
M  END


  Mrv0541 05061312242D          

 36 39  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    4.2868    0.8250    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
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30  5  1  0  0  0  0
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 35 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041116

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3

> <INCHI_KEY>
CLXMHBYPZWNJQI-UHFFFAOYSA-N

> <FORMULA>
C30H32O6

> <MOLECULAR_WEIGHT>
488.5715

> <EXACT_MASS>
488.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81172483137218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
7.434629790333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.709410333402712

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.23206043721994

> <JCHEM_PKA_STRONGEST_BASIC>
-4.801658228182021

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
144.5619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8-bis(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041116
     RDKit          3D
Kanzonol L
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.4800    2.5468    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    2.1182    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.2570    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    2.5128   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    2.2623   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.4092   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.0250   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.5512   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.8291   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.3032   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -2.8548    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -3.6246    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -3.9767   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -4.1620    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.2551   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.0493    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.5988    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.7507    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.2988    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    2.3339    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.7866    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    2.2504    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.6896    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    1.2169    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    0.7385    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.2868   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.8980   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -0.8989   -2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -2.3995   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.3796   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.5964    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.6009    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.8298    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    1.1059   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    1.9396   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    3.2836   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    1.6302    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584    2.9147    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236    3.2560    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    1.3507    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.4488    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    0.1929    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    3.1763   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.8543   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    3.2529   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    0.0533   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.7805   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -2.5943   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.6401    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -3.1687   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.3673   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -4.7764   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -5.0811    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -4.4795    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -3.4098    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.2876    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.7481    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    3.6150    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    3.4356    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -1.7046   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.0924   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -1.1383   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.8837   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.8329   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -2.5316    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -0.8279   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    0.9721    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    4.0257   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35  6  1  0
 34 15  1  0
 25 19  1  0
 31 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 36 68  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.860  -3.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.850  -2.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7    9   16                                                       
CONECT    8   10   17                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   12   18                                                       
CONECT   12   11   23                                                       
CONECT   13   14   19                                                       
CONECT   14   13   30                                                       
CONECT   15   22   35                                                       
CONECT   16    1    2    7                                                  
CONECT   17    3    4    8                                                  
CONECT   18   11   22   28                                                  
CONECT   19   13   23   28                                                  
CONECT   20    9   25   26                                                  
CONECT   21   10   25   29                                                  
CONECT   22   15   18   27                                                  
CONECT   23   12   19   31                                                  
CONECT   24   26   27   29                                                  
CONECT   25   20   21   32                                                  
CONECT   26   20   24   33                                                  
CONECT   27   22   24   34                                                  
CONECT   28   18   19   36                                                  
CONECT   29   21   24   35                                                  
CONECT   30    5    6   14   36                                             
CONECT   31   23                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   15   29                                                       
CONECT   36   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0041116
HETATM    1  C1  UNL     1      -6.480   2.547   0.947  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.142   2.118   0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.335   1.257   1.222  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.802   2.513  -0.838  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.627   2.262  -1.626  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.545   1.409  -1.145  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.639   0.025  -1.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.811  -0.551  -1.609  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.650  -0.829  -0.753  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.762  -2.303  -0.769  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.575  -2.855   0.319  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.617  -3.625   0.033  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.027  -3.977  -1.341  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.419  -4.162   1.176  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.472  -0.255  -0.300  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.494  -1.049   0.094  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.657  -0.599   0.543  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.926   0.751   0.626  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.182   1.299   1.111  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.253   2.334   2.020  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.498   2.787   2.426  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.678   2.250   1.962  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.920   2.690   2.356  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.612   1.217   1.054  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.365   0.738   0.626  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.308  -0.287  -0.274  1.00  0.00           O  
HETATM   27  C23 UNL     1       5.423  -0.898  -0.822  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.374  -0.899  -2.353  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.439  -2.400  -0.446  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.717  -0.380  -0.357  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.803   0.596   0.509  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.908   1.601   0.210  1.00  0.00           C  
HETATM   33  O5  UNL     1       1.059   2.830   0.248  1.00  0.00           O  
HETATM   34  C29 UNL     1      -0.295   1.106  -0.254  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.336   1.940  -0.679  1.00  0.00           C  
HETATM   36  O6  UNL     1      -1.068   3.284  -0.595  1.00  0.00           O  
HETATM   37  H1  UNL     1      -6.932   1.630   1.379  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.158   2.915   0.168  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.324   3.256   1.775  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.748   1.351   2.282  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.269   1.449   1.238  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.552   0.193   0.921  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.570   3.176  -1.348  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.915   1.854  -2.657  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.131   3.253  -1.910  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.557   0.053  -1.912  1.00  0.00           H  
HETATM   47  H11 UNL     1      -0.745  -2.780  -0.790  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.228  -2.594  -1.743  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.334  -2.640   1.360  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.487  -3.169  -1.918  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.171  -4.367  -1.949  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.825  -4.776  -1.282  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.883  -5.081   1.522  1.00  0.00           H  
HETATM   54  H18 UNL     1      -5.411  -4.479   0.845  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.543  -3.410   1.968  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.439  -1.288   0.863  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.324   2.748   2.379  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.511   3.615   3.153  1.00  0.00           H  
HETATM   59  H23 UNL     1       7.093   3.436   3.012  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.720  -1.705  -2.686  1.00  0.00           H  
HETATM   61  H25 UNL     1       5.134   0.092  -2.749  1.00  0.00           H  
HETATM   62  H26 UNL     1       6.409  -1.138  -2.678  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.179  -2.884  -1.093  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.439  -2.833  -0.520  1.00  0.00           H  
HETATM   65  H29 UNL     1       5.780  -2.532   0.604  1.00  0.00           H  
HETATM   66  H30 UNL     1       7.653  -0.828  -0.750  1.00  0.00           H  
HETATM   67  H31 UNL     1       7.769   0.972   0.846  1.00  0.00           H  
HETATM   68  H32 UNL     1      -1.681   4.026  -0.840  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    4
CONECT    3   40   41   42
CONECT    4    5   43
CONECT    5    6   44   45
CONECT    6    7    7   35
CONECT    7    8    9
CONECT    8   46
CONECT    9   10   15   15
CONECT   10   11   47   48
CONECT   11   12   12   49
CONECT   12   13   14
CONECT   13   50   51   52
CONECT   14   53   54   55
CONECT   15   16   34
CONECT   16   17
CONECT   17   18   18   56
CONECT   18   19   32
CONECT   19   20   20   25
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   24
CONECT   23   59
CONECT   24   25   25   31
CONECT   25   26
CONECT   26   27
CONECT   27   28   29   30
CONECT   28   60   61   62
CONECT   29   63   64   65
CONECT   30   31   31   66
CONECT   31   67
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   68
END

HMDB0041116
     RDKit          3D
Kanzonol L
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.4800    2.5468    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    2.1182    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.2570    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    2.5128   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    2.2623   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.4092   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.0250   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.5512   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.8291   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.3032   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -2.8548    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -3.6246    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -3.9767   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -4.1620    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.2551   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.0493    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.5988    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.7507    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.2988    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    2.3339    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.7866    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    2.2504    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.6896    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    1.2169    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    0.7385    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.2868   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.8980   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -0.8989   -2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -2.3995   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.3796   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.5964    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.6009    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.8298    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    1.1059   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    1.9396   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    3.2836   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    1.6302    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584    2.9147    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236    3.2560    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    1.3507    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.4488    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    0.1929    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    3.1763   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.8543   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    3.2529   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    0.0533   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.7805   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -2.5943   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.6401    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -3.1687   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.3673   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -4.7764   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -5.0811    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -4.4795    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -3.4098    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.2876    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.7481    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    3.6150    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    3.4356    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -1.7046   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.0924   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -1.1383   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.8837   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.8329   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -2.5316    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -0.8279   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    0.9721    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    4.0257   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35  6  1  0
 34 15  1  0
 25 19  1  0
 31 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₆

Average Molecular Weight

488.5715

Monoisotopic Molecular Weight

488.219888756

IUPAC Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8-bis(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

156281-31-1

SMILES

CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3

InChI Key

CLXMHBYPZWNJQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
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: HMDB0041116)

Cellular substructure

Membrane (HMDB: HMDB0041116)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041116)

Source

Exogenous

Food

Food (HMDB: HMDB0041116)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041116)

Not Available

Nutrient (HMDB: HMDB0041116)

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	4.4e-05 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	0.0024 g/L	ALOGPS
logP	5.78	ALOGPS
logP	7.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.23	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.56 m³·mol⁻¹	ChemAxon
Polarizability	54.81 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
DeepCCS	[M+H]+	211.349	30932474
DeepCCS	[M-H]-	208.954	30932474
DeepCCS	[M-2H]-	241.837	30932474
DeepCCS	[M+Na]+	217.262	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	212.0	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol L	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	5262.9	Standard polar	33892256
Kanzonol L	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3744.8	Standard non polar	33892256
Kanzonol L	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3935.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol L,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	3804.7	Semi standard non polar	33892256
Kanzonol L,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C	3802.6	Semi standard non polar	33892256
Kanzonol L,1TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	3833.0	Semi standard non polar	33892256
Kanzonol L,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	3737.0	Semi standard non polar	33892256
Kanzonol L,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C	3717.3	Semi standard non polar	33892256
Kanzonol L,2TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C	3730.2	Semi standard non polar	33892256
Kanzonol L,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C	3706.3	Semi standard non polar	33892256
Kanzonol L,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	4035.2	Semi standard non polar	33892256
Kanzonol L,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4027.7	Semi standard non polar	33892256
Kanzonol L,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	4077.1	Semi standard non polar	33892256
Kanzonol L,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O	4161.4	Semi standard non polar	33892256
Kanzonol L,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4095.3	Semi standard non polar	33892256
Kanzonol L,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4147.7	Semi standard non polar	33892256
Kanzonol L,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4240.6	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 L GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1000900000-745368ed41284bbcbc38	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol L GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1000039000-d7a054837e1c52396499	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol L 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 L 10V, Positive-QTOF	splash10-000i-1000900000-69411c716eb91161f4c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 20V, Positive-QTOF	splash10-05x0-5102900000-823ef4161e7d0965f4b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 40V, Positive-QTOF	splash10-0ar0-9014500000-bc0a8f6b40af880050ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 10V, Negative-QTOF	splash10-000i-0000900000-72096564df758aa8c9b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 20V, Negative-QTOF	splash10-002r-0201900000-1602aec282cc8044b114	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 40V, Negative-QTOF	splash10-056r-0911200000-8603d2d5fc88972b98b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 10V, Negative-QTOF	splash10-000i-0000900000-5fc460a7e173a1a68698	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 20V, Negative-QTOF	splash10-000i-0000900000-c467f5c250c9bd767adb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 40V, Negative-QTOF	splash10-0udl-2124900000-be7b8d546610e1a9588e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 10V, Positive-QTOF	splash10-00li-0001900000-c332108a133db540a86f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 20V, Positive-QTOF	splash10-005i-0007900000-76e351f4eab3e88e3bff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol L 40V, Positive-QTOF	splash10-00or-0009600000-911a7199ba805393ee07	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

FDB020998

KNApSAcK ID

C00051127

Chemspider ID

30777538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753032

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889701

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 L (HMDB0041116)

MOL for HMDB0041116 (Kanzonol L)

3D MOL for HMDB0041116 (Kanzonol L)

3D SDF for HMDB0041116 (Kanzonol L)

3D-SDF for HMDB0041116 (Kanzonol L)

PDB for HMDB0041116 (Kanzonol L)

3D PDB for HMDB0041116 (Kanzonol L)

SMILES for HMDB0041116 (Kanzonol L)

INCHI for HMDB0041116 (Kanzonol L)

Structure for HMDB0041116 (Kanzonol L)

3D Structure for HMDB0041116 (Kanzonol L)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra