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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:42 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033297

Secondary Accession Numbers

HMDB33297

Metabolite Identification

Common Name

Kuwanon Z

Description

Kuwanon Z belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position. Kuwanon Z is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, kuwanon Z has been detected, but not quantified in, fruits. This could make kuwanon Z a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307022D          

 44 51  0  0  0  0            999 V2000
    3.2994   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -3.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
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 31 30  1  0  0  0  0
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 33 23  1  0  0  0  0
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 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 31  2  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43 28  1  0  0  0  0
 43 34  1  0  0  0  0
 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END

HMDB0033297
     RDKit          3D
Kuwanon Z
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.9314   -0.2443   -3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.8009   -2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.1025   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.4747   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.9500   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.6228    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.9975    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -4.7582    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -6.1446    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -4.1325   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -2.7572   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -2.1725   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.1057   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    1.4337   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2014    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.0002    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    2.8843    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    3.6308    2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    3.5105    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    4.2807    4.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    2.6383    3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.8896    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    1.0279    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2569    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4666   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.7091   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.0531   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.0731   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    0.5501   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.0412   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    2.2279    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    2.6984    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.9559    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    2.3653    3.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    0.7785    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    0.3290    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4504   -0.5670   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7863   -0.6426   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.3602   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.7437   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3848    4.1995    5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.5471    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.4155    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9890   -0.2908   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    0.5699   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.8375   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    3.6216    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.0997    4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0773   -1.7279   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.7831   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8818   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  6  2  0
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 41 25  1  0
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 36 30  1  0
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  3 48  1  0
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  4 50  1  0
  6 51  1  0
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  9 53  1  0
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 17 55  1  0
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 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
 42 70  1  0
M  END


  Mrv0541 05061307022D          

 44 51  0  0  0  0            999 V2000
    3.2994   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0757   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 17  2  0  0  0  0
 25 13  1  0  0  0  0
 25 22  2  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 11  2  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32 15  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 31  2  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43 28  1  0  0  0  0
 43 34  1  0  0  0  0
 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033297

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2-

> <INCHI_KEY>
HEAKAXOVOXEHND-IHWYPQMZSA-N

> <FORMULA>
C34H26O10

> <MOLECULAR_WEIGHT>
594.5642

> <EXACT_MASS>
594.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66033102786736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.224837343999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.531776061974613

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.075126021237485

> <JCHEM_PKA_STRONGEST_BASIC>
-4.479282761641201

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
157.37040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033297
     RDKit          3D
Kuwanon Z
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.9314   -0.2443   -3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.8009   -2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.1025   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.4747   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.9500   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.6228    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.9975    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -4.7582    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -6.1446    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -4.1325   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -2.7572   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -2.1725   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.1057   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    1.4337   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2014    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.0002    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    2.8843    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    3.6308    2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    3.5105    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3248    2.6383    3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.8896    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    1.0279    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2569    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4666   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.7091   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.0531   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.0731   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    0.5501   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.0412   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    2.2279    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    2.6984    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.9559    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    2.3653    3.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    0.7785    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    0.3290    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.8649    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.0977   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -1.3471   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -2.4226   -3.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.5670   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.8339   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6426   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.3602   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.7437   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -0.9438   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.2133   -4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -0.5075   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.9977   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -0.0968    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -2.0796    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -4.5403    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -6.7003    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -4.7042   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    3.0147    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    4.3249    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    4.1995    5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.5471    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.4155    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.5602   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.2908   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    0.5699   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.8375   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    3.6216    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.0997    4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.2074    3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.3785    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.7279   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.7831   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8818   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
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  8 10  1  0
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 27 38  2  0
 38 39  1  0
 39 40  1  0
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 43 44  2  0
 12  2  1  0
 15 13  1  0
 22 16  1  0
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 11  5  1  0
 42 13  1  0
 36 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
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 17 55  1  0
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 35 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
 42 70  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       6.159  -5.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.788  -1.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.684  -2.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.516  -4.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.120  -5.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.080  -0.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.409   4.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.558  -0.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.360   2.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.381  -3.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.642  -0.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310  -6.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.075   4.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.679  -3.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.721  -2.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.255  -1.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.049  -4.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.777  -7.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.767   5.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.641  -2.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.596  -1.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.668   2.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.997  -1.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.946  -5.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.026   2.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.913  -3.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.156  -3.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.174  -0.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.810  -2.039   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.363  -2.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.879  -3.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.458  -4.091   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.403  -0.896   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.619   0.498   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.141  -8.449   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.816   6.654   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.163  -2.352   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.478  -5.343   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.334   1.951   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.549  -4.694   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.831  -4.815   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.083  -4.319   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.064   0.634   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.141   0.533   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   16                                                       
CONECT    3    2   17                                                       
CONECT    4    5   17                                                       
CONECT    5    4   18                                                       
CONECT    6    8   20                                                       
CONECT    7    9   19                                                       
CONECT    8    6   21                                                       
CONECT    9    7   22                                                       
CONECT   10   16   26                                                       
CONECT   11   16   28                                                       
CONECT   12   18   24                                                       
CONECT   13   19   25                                                       
CONECT   14   20   27                                                       
CONECT   15   23   32                                                       
CONECT   16    2   10   11                                                  
CONECT   17    3    4   24                                                  
CONECT   18    5   12   35                                                  
CONECT   19    7   13   36                                                  
CONECT   20    6   14   37                                                  
CONECT   21    8   23   27                                                  
CONECT   22    9   25   34                                                  
CONECT   23   15   21   33                                                  
CONECT   24   12   17   38                                                  
CONECT   25   13   22   39                                                  
CONECT   26   10   29   40                                                  
CONECT   27   14   21   42                                                  
CONECT   28   11   29   43                                                  
CONECT   29   26   28   30                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32   41                                                  
CONECT   32    1   15   31   42                                             
CONECT   33   23   30   34   44                                             
CONECT   34   22   33   43   44                                             
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   31                                                            
CONECT   42   27   32                                                       
CONECT   43   28   34                                                       
CONECT   44   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

COMPND    HMDB0033297
HETATM    1  C1  UNL     1      -3.931  -0.244  -3.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.265  -0.801  -2.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.857  -0.103  -1.271  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.026  -0.475  -0.058  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.968  -1.950  -0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.650  -2.623   1.184  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.608  -3.998   1.242  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.878  -4.758   0.130  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.849  -6.145   0.139  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.191  -4.132  -1.047  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.233  -2.757  -1.104  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.553  -2.172  -2.319  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.642   0.106  -0.292  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.760   1.434  -1.017  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.031   1.201   0.177  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.508   2.000   1.312  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.554   2.884   1.153  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.976   3.631   2.230  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.371   3.510   3.467  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.817   4.281   4.551  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.325   2.638   3.662  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.909   1.890   2.561  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.146   1.028   2.817  1.00  0.00           O  
HETATM   24  O6  UNL     1       0.397   1.257   0.006  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.101   0.467  -0.858  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.463   0.709  -1.091  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.213  -0.053  -1.940  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.619   0.073  -2.196  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.525   0.550  -1.419  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.349   1.041  -0.100  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.958   2.228   0.292  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.979   2.698   1.577  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.358   1.956   2.569  1.00  0.00           C  
HETATM   34  O7  UNL     1       5.333   2.365   3.901  1.00  0.00           O  
HETATM   35  C28 UNL     1       4.747   0.779   2.226  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.745   0.329   0.911  1.00  0.00           C  
HETATM   37  O8  UNL     1       4.122  -0.865   0.678  1.00  0.00           O  
HETATM   38  C30 UNL     1       2.513  -1.098  -2.563  1.00  0.00           C  
HETATM   39  C31 UNL     1       1.177  -1.347  -2.344  1.00  0.00           C  
HETATM   40  O9  UNL     1       0.644  -2.423  -3.036  1.00  0.00           O  
HETATM   41  C32 UNL     1       0.450  -0.567  -1.489  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.971  -0.834  -1.278  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.786  -0.643  -2.536  1.00  0.00           C  
HETATM   44  O10 UNL     1      -1.226  -0.360  -3.570  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.424   0.744  -3.524  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.768  -0.944  -3.981  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.263  -0.213  -4.586  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.871  -0.507  -1.102  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.853   0.998  -1.442  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.476  -0.097   0.881  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.431  -2.080   2.080  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.364  -4.540   2.154  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.682  -6.700   0.358  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.412  -4.704  -1.951  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.064   3.015   0.196  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.807   4.325   2.082  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.385   4.200   5.449  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.854   2.547   4.632  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.556   0.416   2.134  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.900   1.560  -0.596  1.00  0.00           H  
HETATM   61  H17 UNL     1       4.989  -0.291  -3.214  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.577   0.570  -1.862  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.457   2.837  -0.464  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.454   3.622   1.879  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.056   2.100   4.554  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.265   0.207   3.009  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.685  -1.378   1.418  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.077  -1.728  -3.248  1.00  0.00           H  
HETATM   69  H25 UNL     1      -0.274  -2.783  -3.005  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.044  -1.882  -0.918  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   12   43
CONECT    3    4   48   49
CONECT    4    5   13   50
CONECT    5    6    6   11
CONECT    6    7   51
CONECT    7    8    8   52
CONECT    8    9   10
CONECT    9   53
CONECT   10   11   11   54
CONECT   11   12
CONECT   13   14   15   42
CONECT   14   15
CONECT   15   16   24
CONECT   16   17   17   22
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   59
CONECT   24   25
CONECT   25   26   26   41
CONECT   26   27   60
CONECT   27   28   38   38
CONECT   28   29   29   61
CONECT   29   30   62
CONECT   30   31   31   36
CONECT   31   32   63
CONECT   32   33   33   64
CONECT   33   34   35
CONECT   34   65
CONECT   35   36   36   66
CONECT   36   37
CONECT   37   67
CONECT   38   39   68
CONECT   39   40   41   41
CONECT   40   69
CONECT   41   42
CONECT   42   43   70
CONECT   43   44   44
END

HMDB0033297
     RDKit          3D
Kuwanon Z
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.9314   -0.2443   -3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.8009   -2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.1025   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.4747   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.9500   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.6228    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.9975    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -4.7582    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -6.1446    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -4.1325   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -2.7572   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -2.1725   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.1057   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    1.4337   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2014    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.0002    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    2.8843    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    3.6308    2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    3.5105    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    4.2807    4.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    2.6383    3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.8896    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    1.0279    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2569    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4666   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.7091   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.0531   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.0731   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    0.5501   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.0412   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    2.2279    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    2.6984    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.9559    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    2.3653    3.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    0.7785    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    0.3290    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.8649    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.0977   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -1.3471   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -2.4226   -3.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.5670   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.8339   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6426   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.3602   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.7437   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -0.9438   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.2133   -4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -0.5075   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.9977   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -0.0968    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -2.0796    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -4.5403    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -6.7003    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -4.7042   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    3.0147    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    4.3249    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    4.1995    5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.5471    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.4155    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.5602   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.2908   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    0.5699   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.8375   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    3.6216    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.0997    4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.2074    3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.3785    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.7279   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.7831   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8818   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 12  2  1  0
 15 13  1  0
 22 16  1  0
 41 25  1  0
 43  2  1  0
 11  5  1  0
 42 13  1  0
 36 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
 42 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆O₁₀

Average Molecular Weight

594.5642

Monoisotopic Molecular Weight

594.152597052

IUPAC Name

4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

Traditional Name

4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

CAS Registry Number

104931-21-7

SMILES

CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2-

InChI Key

HEAKAXOVOXEHND-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3-prenylated flavans

Alternative Parents

Substituents

3-prenylated flavan
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Stilbene
Chromane
Benzopyran
1-benzopyran
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Oxirane
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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: HMDB0033297)

Cellular substructure

Membrane (HMDB: HMDB0033297)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033297)

Source

Exogenous

Food

Food (HMDB: HMDB0033297)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033297)

Not Available

Nutrient (HMDB: HMDB0033297)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.55	ALOGPS
logP	6.22	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.08	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.37 m³·mol⁻¹	ChemAxon
Polarizability	59.66 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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-2H]-	266.274	30932474
DeepCCS	[M+Na]+	240.463	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.3	32859911
AllCCS	[M+NH4]+	244.1	32859911
AllCCS	[M+Na]+	244.5	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	231.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kuwanon Z	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1	7680.8	Standard polar	33892256
Kuwanon Z	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1	5141.4	Standard non polar	33892256
Kuwanon Z	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1	6022.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kuwanon Z,1TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5540.3	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #2	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5524.9	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #3	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5548.5	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #4	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5552.6	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #5	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5492.2	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5567.4	Semi standard non polar	33892256
Kuwanon Z,1TMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5445.9	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5436.5	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #10	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5389.4	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	5227.0	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5421.7	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5360.7	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5405.9	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5250.5	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #16	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5437.4	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #17	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5385.3	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #18	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5379.3	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #19	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5407.2	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5376.2	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #20	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5257.7	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #21	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5293.9	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5404.4	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5376.2	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5418.2	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5277.1	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5401.4	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #8	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5355.6	Semi standard non polar	33892256
Kuwanon Z,2TMS,isomer #9	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5359.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5266.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #10	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5204.3	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #11	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5245.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #12	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5098.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #13	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5223.6	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #14	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	5070.6	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #15	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5225.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #16	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5221.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #17	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5219.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #18	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5241.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #19	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	5073.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5264.2	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #20	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5173.4	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #21	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5197.2	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #22	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	5031.2	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #23	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5198.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #24	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	5042.0	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #25	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5159.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #26	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5247.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #27	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5258.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #28	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5099.0	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #29	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5213.6	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5241.4	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #30	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5060.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #31	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5195.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #32	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5261.8	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #33	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5237.4	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #34	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5187.2	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #35	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5110.5	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5285.3	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5135.6	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5217.7	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #7	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5191.9	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #8	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5232.9	Semi standard non polar	33892256
Kuwanon Z,3TMS,isomer #9	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	5093.6	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5130.4	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #10	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5093.6	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #11	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5057.3	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #12	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5089.9	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #13	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	4921.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #14	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5062.2	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #15	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4885.4	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #16	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5028.5	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #17	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5078.3	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #18	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4913.5	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #19	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5055.5	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5095.8	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #20	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5016.4	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #21	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5074.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #22	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5080.2	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #23	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4897.0	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #24	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5077.5	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #25	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4907.8	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #26	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5020.8	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #27	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5037.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #28	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4860.0	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #29	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	4964.3	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5143.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #30	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	4991.7	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #31	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5109.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #32	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	4935.7	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #33	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5057.4	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #34	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	4998.3	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #35	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5049.6	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	4966.7	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(O)=C1C3C2=O	5102.1	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O[Si](C)(C)C)=C1C3C2=O	5134.3	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #7	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C	4974.8	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #8	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C3C2=O	5105.5	Semi standard non polar	33892256
Kuwanon Z,4TMS,isomer #9	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C	4934.4	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5788.5	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #2	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3C2=O	5783.8	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #3	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5791.4	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #4	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5801.7	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #5	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5748.4	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5808.5	Semi standard non polar	33892256
Kuwanon Z,1TBDMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5722.6	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5915.1	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #10	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5846.8	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5714.8	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5924.6	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5859.4	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5884.2	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5743.9	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #16	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5917.2	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #17	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5854.4	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #18	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3=C2O[Si](C)(C)C(C)(C)C	5855.7	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #19	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5887.7	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3C2=O	5853.0	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #20	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5734.8	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #21	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5780.5	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(O)=C1C3C2=O	5885.9	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3C2=O	5844.9	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5879.8	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5743.2	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3C2=O	5886.9	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #8	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(/C=C\C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3C2=O	5827.2	Semi standard non polar	33892256
Kuwanon Z,2TBDMS,isomer #9	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(/C=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1C3C2=O	5839.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0910120000-78a0243966821fa06d4c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (1 TMS) - 70eV, Positive	splash10-001i-0090101000-7a03cbda5599da8778cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS ("Kuwanon Z,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Z GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	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 - Kuwanon Z 10V, Positive-QTOF	splash10-0002-0100290000-3597637ea44032e62aad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 20V, Positive-QTOF	splash10-00fr-0410790000-dc794ee45506eaf11736	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 40V, Positive-QTOF	splash10-03di-5902320000-d3881a5a6548ef52efbf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 10V, Negative-QTOF	splash10-0006-0000190000-a0062898ceab8e6e305c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 20V, Negative-QTOF	splash10-004l-0111090000-fa125abf1e2424bf21df	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 40V, Negative-QTOF	splash10-0a6r-0961030000-55c989fad9a818be0361	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 10V, Negative-QTOF	splash10-0006-0000090000-ff1e719980711b359a64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 20V, Negative-QTOF	splash10-0006-0200290000-4682a619e0501b8324b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 40V, Negative-QTOF	splash10-01ox-3700590000-b97d5f2b573cf5ef1492	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 10V, Positive-QTOF	splash10-0002-0000090000-825a76f6734bcd18ac98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 20V, Positive-QTOF	splash10-0002-0000290000-3ff31ffa52daefd60b34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Z 40V, Positive-QTOF	splash10-003e-1020690000-1aee85e5b5c1904bafa9	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

FDB011321

KNApSAcK ID

C00008099

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

117945222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kuwanon Z (HMDB0033297)

MOL for HMDB0033297 (Kuwanon Z)

3D MOL for HMDB0033297 (Kuwanon Z)

3D SDF for HMDB0033297 (Kuwanon Z)

3D-SDF for HMDB0033297 (Kuwanon Z)

PDB for HMDB0033297 (Kuwanon Z)

3D PDB for HMDB0033297 (Kuwanon Z)

SMILES for HMDB0033297 (Kuwanon Z)

INCHI for HMDB0033297 (Kuwanon Z)

Structure for HMDB0033297 (Kuwanon Z)

3D Structure for HMDB0033297 (Kuwanon Z)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra