Hmdb loader

Showing metabocard for Kuwanol E (HMDB0035941)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:59:20 UTC
Update Date2022-03-07 02:54:42 UTC
HMDB IDHMDB0035941
Secondary Accession Numbers
  • HMDB35941
Metabolite Identification
Common NameKuwanol E
DescriptionKuwanol E belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Kuwanol E has been detected, but not quantified in, fruits. This could make kuwanol e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kuwanol E.
Structure
Data?1563862795
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035941 (Kuwanol E)


  Mrv0541 05061308482D          

 48 52  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0035941 (Kuwanol E)

HMDB0035941
     RDKit          3D
Kuwanol E
 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0035941 (Kuwanol E)


  Mrv0541 05061308482D          

 48 52  0  0  0  0            999 V2000
   -3.9485   -6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1400  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -9.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -7.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545  -10.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -4.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8545   -1.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323  -11.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4256  -11.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -7.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -7.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -7.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -8.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  2  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
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 22  5  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
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 24 18  2  0  0  0  0
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 25 19  2  0  0  0  0
 26 11  1  0  0  0  0
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 29 26  1  0  0  0  0
 30 15  1  0  0  0  0
 31 13  1  0  0  0  0
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 32 18  1  0  0  0  0
 32 23  2  0  0  0  0
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 33 26  2  0  0  0  0
 34 16  1  0  0  0  0
 35 17  2  0  0  0  0
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 36 30  1  0  0  0  0
 37 30  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 39 36  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 31  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035941

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(\C=C\C3=C(O)C=C(O)C=C3)C=C2O)C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+

> <INCHI_KEY>
HGFWVFTZYRJFRI-AATRIKPKSA-N

> <FORMULA>
C39H38O9

> <MOLECULAR_WEIGHT>
650.7136

> <EXACT_MASS>
650.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.36920086070052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
8.657366766666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.608463140379337

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.632391910647362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911196951632

> <JCHEM_POLAR_SURFACE_AREA>
178.91

> <JCHEM_REFRACTIVITY>
187.8936000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035941 (Kuwanol E)

HMDB0035941
     RDKit          3D
Kuwanol E
 86 90  0  0  0  0  0  0  0  0999 V2000
   -7.7278    3.0064    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    3.7312    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    5.2187    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    3.1604    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    1.6965    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    1.2520    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    1.9377   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    3.0080   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.5588   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.5215   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.1811   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.2860    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -1.8236    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.7697   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -2.3734   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -1.3986    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.8506    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -3.1702    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.9981    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.3367    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    1.2121    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    2.4677    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    3.4235    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    4.7188    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    5.6192    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    5.3033    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454    6.2084    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    4.0340    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    3.1045    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    1.8473    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.8063    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -0.0458    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    0.5281    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -3.5879   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -3.9193   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -5.1687   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -3.0521   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -2.6554   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -3.7087   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.9721   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -5.9391   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -5.6116   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -6.5516    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -4.3464   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -3.3929   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -2.1575   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.2064    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.4825    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    2.9540   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772    1.9936    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    3.6382    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    5.4951   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833    5.7228    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4626    5.5925    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    3.7657    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    1.0821    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    1.5177    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    3.5049   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.1296   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.3004   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.8844   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -2.7025    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -3.5389    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -1.4093    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    0.7516    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.8687    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    4.9380    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    6.6394    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    6.7942    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887    3.7585    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    1.6074    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.8563    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.4997    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -4.2664   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -5.6273   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -4.9168   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -5.8976   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -3.4745   -3.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -2.0680   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.9328   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -5.3812   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -6.9308   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -7.4982    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -4.0640   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -1.9539   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -0.3281    2.8018 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  2  0
 10 11  1  0
 11 12  1  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  2  0
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 21 22  2  0
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 20 31  1  0
 31 32  2  0
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 15 34  1  0
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 37 38  1  0
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 47 48  1  0
 47  6  1  0
 38 14  1  0
 45 39  1  0
 32 16  1  0
 29 23  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  8 58  1  0
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 10 60  1  0
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 38 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 48 86  1  0
M  END
Download

PDB for HMDB0035941 (Kuwanol E)

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      -7.371 -12.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.353 -13.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.795 -19.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.816 -14.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.128 -10.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.462  -9.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.128  -7.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.128  -5.687   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.207 -19.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.310 -14.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.873 -18.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.218 -17.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.725 -18.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.128 -19.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.462 -17.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.462 -12.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.794 -12.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.795  -5.687   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.873 -21.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.847 -13.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.462 -18.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.128 -11.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.462  -7.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.462  -4.917   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.207 -21.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.539 -19.547   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.279 -15.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.742 -16.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.794 -18.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.128 -16.467   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.755 -17.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.795  -7.227   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.539 -21.087   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.462 -14.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.794 -14.157   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.794 -17.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.128 -14.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.773 -15.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.236 -16.092   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.462  -3.377   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.540 -21.857   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.262 -17.373   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.129  -7.997   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.794 -21.857   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.795 -14.927   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.539 -14.927   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.297 -13.803   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.784 -15.011   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   10   20                                                       
CONECT    5    6   22                                                       
CONECT    6    5   23                                                       
CONECT    7    8   23                                                       
CONECT    8    7   24                                                       
CONECT    9   11   25                                                       
CONECT   10    4   27                                                       
CONECT   11    9   26                                                       
CONECT   12   13   28                                                       
CONECT   13   12   31                                                       
CONECT   14   21   29                                                       
CONECT   15   21   30                                                       
CONECT   16   22   34                                                       
CONECT   17   22   35                                                       
CONECT   18   24   32                                                       
CONECT   19   25   33                                                       
CONECT   20    1    2    4                                                  
CONECT   21    3   14   15                                                  
CONECT   22    5   16   17                                                  
CONECT   23    6    7   32                                                  
CONECT   24    8   18   40                                                  
CONECT   25    9   19   41                                                  
CONECT   26   11   29   33                                                  
CONECT   27   10   31   38                                                  
CONECT   28   12   38   39                                                  
CONECT   29   14   26   36                                                  
CONECT   30   15   36   37                                                  
CONECT   31   13   27   42                                                  
CONECT   32   18   23   43                                                  
CONECT   33   19   26   44                                                  
CONECT   34   16   37   45                                                  
CONECT   35   17   37   46                                                  
CONECT   36   29   30   39                                                  
CONECT   37   30   34   35                                                  
CONECT   38   27   28   47                                                  
CONECT   39   28   36   48                                                  
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   34                                                            
CONECT   46   35                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
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3D PDB for HMDB0035941 (Kuwanol E)

COMPND    HMDB0035941
HETATM    1  C1  UNL     1      -7.728   3.006   1.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.465   3.731   1.185  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.519   5.219   1.002  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.316   3.160   1.465  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.095   1.697   1.636  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.047   1.252   0.634  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.987   1.938  -0.539  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.843   3.008  -0.870  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.021   1.559  -1.485  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.170   0.522  -1.219  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.226  -0.181  -0.036  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.277  -1.286   0.265  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.339  -1.824   1.396  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.293  -1.770  -0.722  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.925  -2.373  -0.115  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.058  -1.399   0.119  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.377  -1.851   0.176  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.734  -3.170   0.012  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.443  -0.998   0.400  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.243   0.337   0.578  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.438   1.212   0.738  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.387   2.468   1.032  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.462   3.423   1.204  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.167   4.719   1.648  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.189   5.619   1.716  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.483   5.303   1.368  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.545   6.208   1.427  1.00  0.00           O  
HETATM   28  C24 UNL     1       8.781   4.034   0.934  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.755   3.105   0.857  1.00  0.00           C  
HETATM   30  O5  UNL     1       8.141   1.847   0.406  1.00  0.00           O  
HETATM   31  C26 UNL     1       2.984   0.806   0.532  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.909  -0.046   0.305  1.00  0.00           C  
HETATM   33  O6  UNL     1       0.687   0.528   0.282  1.00  0.00           O  
HETATM   34  C28 UNL     1       1.458  -3.588  -0.760  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.164  -3.919  -2.013  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.771  -5.169  -2.600  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.205  -3.052  -2.694  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.934  -2.655  -1.821  1.00  0.00           C  
HETATM   39  C33 UNL     1      -1.827  -3.709  -1.379  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.413  -4.972  -1.055  1.00  0.00           C  
HETATM   41  C35 UNL     1      -2.294  -5.939  -0.537  1.00  0.00           C  
HETATM   42  C36 UNL     1      -3.611  -5.612  -0.346  1.00  0.00           C  
HETATM   43  O7  UNL     1      -4.509  -6.552   0.169  1.00  0.00           O  
HETATM   44  C37 UNL     1      -4.042  -4.346  -0.667  1.00  0.00           C  
HETATM   45  C38 UNL     1      -3.194  -3.393  -1.178  1.00  0.00           C  
HETATM   46  O8  UNL     1      -3.725  -2.158  -1.489  1.00  0.00           O  
HETATM   47  C39 UNL     1      -3.179   0.206   0.882  1.00  0.00           C  
HETATM   48  O9  UNL     1      -3.254  -0.482   2.067  1.00  0.00           O  
HETATM   49  H1  UNL     1      -7.894   2.954  -0.115  1.00  0.00           H  
HETATM   50  H2  UNL     1      -7.777   1.994   1.399  1.00  0.00           H  
HETATM   51  H3  UNL     1      -8.581   3.638   1.386  1.00  0.00           H  
HETATM   52  H4  UNL     1      -6.445   5.495  -0.049  1.00  0.00           H  
HETATM   53  H5  UNL     1      -5.683   5.723   1.554  1.00  0.00           H  
HETATM   54  H6  UNL     1      -7.463   5.593   1.493  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.405   3.766   1.595  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.992   1.082   1.612  1.00  0.00           H  
HETATM   57  H9  UNL     1      -4.607   1.518   2.643  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.718   3.505  -1.722  1.00  0.00           H  
HETATM   59  H11 UNL     1      -3.001   2.130  -2.411  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.439   0.300  -1.982  1.00  0.00           H  
HETATM   61  H13 UNL     1       0.063  -0.884  -1.325  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.625  -2.702   0.926  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.650  -3.539   0.036  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.467  -1.409   0.437  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.397   0.752   0.605  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.366   2.869   1.190  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.145   4.938   1.919  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.975   6.639   2.067  1.00  0.00           H  
HETATM   69  H21 UNL     1       9.776   6.794   0.626  1.00  0.00           H  
HETATM   70  H22 UNL     1       9.789   3.758   0.658  1.00  0.00           H  
HETATM   71  H23 UNL     1       9.084   1.607   0.153  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.781   1.856   0.668  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.538   1.500   0.415  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.058  -4.266  -0.199  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.967  -5.627  -3.227  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.630  -4.917  -3.248  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.017  -5.898  -1.819  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.133  -3.474  -3.677  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.689  -2.068  -3.008  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.579  -1.933  -2.409  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.429  -5.381  -1.163  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.948  -6.931  -0.287  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.192  -7.498   0.409  1.00  0.00           H  
HETATM   84  H36 UNL     1      -5.106  -4.064  -0.517  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.703  -1.954  -1.345  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.917  -0.328   2.802  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    4
CONECT    3   52   53   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7    7   47
CONECT    7    8    9
CONECT    8   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   47   47
CONECT   12   13   13   14
CONECT   14   15   38   61
CONECT   15   16   34   62
CONECT   16   17   17   32
CONECT   17   18   19
CONECT   18   63
CONECT   19   20   20   64
CONECT   20   21   31
CONECT   21   22   22   65
CONECT   22   23   66
CONECT   23   24   24   29
CONECT   24   25   67
CONECT   25   26   26   68
CONECT   26   27   28
CONECT   27   69
CONECT   28   29   29   70
CONECT   29   30
CONECT   30   71
CONECT   31   32   32   72
CONECT   32   33
CONECT   33   73
CONECT   34   35   35   74
CONECT   35   36   37
CONECT   36   75   76   77
CONECT   37   38   78   79
CONECT   38   39   80
CONECT   39   40   40   45
CONECT   40   41   81
CONECT   41   42   42   82
CONECT   42   43   44
CONECT   43   83
CONECT   44   45   45   84
CONECT   45   46
CONECT   46   85
CONECT   47   48
CONECT   48   86
END
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SMILES for HMDB0035941 (Kuwanol E)

CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(\C=C\C3=C(O)C=C(O)C=C3)C=C2O)C2=C(O)C=C(O)C=C2)=C1O
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INCHI for HMDB0035941 (Kuwanol E)

InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Kuwanol eMeSH
Chemical FormulaC39H38O9
Average Molecular Weight650.7136
Monoisotopic Molecular Weight650.251582814
IUPAC Name2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Traditional Name2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
CAS Registry Number125850-38-6
SMILES
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(\C=C\C3=C(O)C=C(O)C=C3)C=C2O)C2=C(O)C=C(O)C=C2)=C1O
InChI Identifier
InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+
InChI KeyHGFWVFTZYRJFRI-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Stilbene
  • Alkyl-phenylketone
  • Phenylketone
  • Benzoyl
  • Resorcinol
  • Aryl alkyl ketone
  • Aryl ketone
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.9e-06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP4.86ALOGPS
logP8.66ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area178.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity187.89 m³·mol⁻¹ChemAxon
Polarizability70.37 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+239.61730932474
DeepCCS[M-H]-237.79230932474
DeepCCS[M-2H]-271.03330932474
DeepCCS[M+Na]+245.31530932474
AllCCS[M+H]+259.932859911
AllCCS[M+H-H2O]+258.632859911
AllCCS[M+NH4]+261.032859911
AllCCS[M+Na]+261.332859911
AllCCS[M-H]-232.232859911
AllCCS[M+Na-2H]-234.632859911
AllCCS[M+HCOO]-237.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.78 minutes32390414
Predicted by Siyang on May 30, 202217.0768 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3696.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid167.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid231.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid121.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1189.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid902.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1548.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid795.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1969.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid632.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid553.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate165.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA103.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.1 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Kuwanol E,1TMS,isomer #1CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6179.7Semi standard non polar33892256
Kuwanol E,1TMS,isomer #2CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6196.0Semi standard non polar33892256
Kuwanol E,1TMS,isomer #3CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6194.6Semi standard non polar33892256
Kuwanol E,1TMS,isomer #4CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6218.4Semi standard non polar33892256
Kuwanol E,1TMS,isomer #5CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6185.1Semi standard non polar33892256
Kuwanol E,1TMS,isomer #6CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6211.7Semi standard non polar33892256
Kuwanol E,1TMS,isomer #7CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6137.6Semi standard non polar33892256
Kuwanol E,2TMS,isomer #1CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6158.0Semi standard non polar33892256
Kuwanol E,2TMS,isomer #10CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6166.8Semi standard non polar33892256
Kuwanol E,2TMS,isomer #11CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6156.7Semi standard non polar33892256
Kuwanol E,2TMS,isomer #12CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6143.0Semi standard non polar33892256
Kuwanol E,2TMS,isomer #13CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6177.2Semi standard non polar33892256
Kuwanol E,2TMS,isomer #14CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6162.5Semi standard non polar33892256
Kuwanol E,2TMS,isomer #15CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6151.2Semi standard non polar33892256
Kuwanol E,2TMS,isomer #16CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6145.6Semi standard non polar33892256
Kuwanol E,2TMS,isomer #17CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6158.3Semi standard non polar33892256
Kuwanol E,2TMS,isomer #18CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6152.8Semi standard non polar33892256
Kuwanol E,2TMS,isomer #19CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6145.9Semi standard non polar33892256
Kuwanol E,2TMS,isomer #2CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6151.5Semi standard non polar33892256
Kuwanol E,2TMS,isomer #20CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O6164.5Semi standard non polar33892256
Kuwanol E,2TMS,isomer #21CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C6122.4Semi standard non polar33892256
Kuwanol E,2TMS,isomer #22CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C6135.1Semi standard non polar33892256
Kuwanol E,2TMS,isomer #3CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6152.3Semi standard non polar33892256
Kuwanol E,2TMS,isomer #4CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6142.4Semi standard non polar33892256
Kuwanol E,2TMS,isomer #5CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6131.5Semi standard non polar33892256
Kuwanol E,2TMS,isomer #6CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6117.6Semi standard non polar33892256
Kuwanol E,2TMS,isomer #7CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6225.3Semi standard non polar33892256
Kuwanol E,2TMS,isomer #8CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6175.2Semi standard non polar33892256
Kuwanol E,2TMS,isomer #9CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6180.5Semi standard non polar33892256
Kuwanol E,3TMS,isomer #1CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6066.1Semi standard non polar33892256
Kuwanol E,3TMS,isomer #10CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6027.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #11CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5938.3Semi standard non polar33892256
Kuwanol E,3TMS,isomer #12CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5920.4Semi standard non polar33892256
Kuwanol E,3TMS,isomer #13CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6025.1Semi standard non polar33892256
Kuwanol E,3TMS,isomer #14CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O5950.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #15CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C6003.2Semi standard non polar33892256
Kuwanol E,3TMS,isomer #16CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C5991.5Semi standard non polar33892256
Kuwanol E,3TMS,isomer #17CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6088.9Semi standard non polar33892256
Kuwanol E,3TMS,isomer #18CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6086.2Semi standard non polar33892256
Kuwanol E,3TMS,isomer #19CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O6070.9Semi standard non polar33892256
Kuwanol E,3TMS,isomer #2CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O5979.1Semi standard non polar33892256
Kuwanol E,3TMS,isomer #20CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O6055.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #21CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6120.3Semi standard non polar33892256
Kuwanol E,3TMS,isomer #22CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6014.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #23CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5987.0Semi standard non polar33892256
Kuwanol E,3TMS,isomer #24CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5975.1Semi standard non polar33892256
Kuwanol E,3TMS,isomer #25CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6046.2Semi standard non polar33892256
Kuwanol E,3TMS,isomer #26CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5984.0Semi standard non polar33892256
Kuwanol E,3TMS,isomer #27CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5969.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #28CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6047.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #29CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O5990.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #3CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O5976.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #30CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C6023.9Semi standard non polar33892256
Kuwanol E,3TMS,isomer #31CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C6015.4Semi standard non polar33892256
Kuwanol E,3TMS,isomer #32CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5982.5Semi standard non polar33892256
Kuwanol E,3TMS,isomer #33CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5968.7Semi standard non polar33892256
Kuwanol E,3TMS,isomer #34CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6040.3Semi standard non polar33892256
Kuwanol E,3TMS,isomer #35CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O5976.0Semi standard non polar33892256
Kuwanol E,3TMS,isomer #36CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C6007.4Semi standard non polar33892256
Kuwanol E,3TMS,isomer #37CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C5995.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #38CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O5986.1Semi standard non polar33892256
Kuwanol E,3TMS,isomer #39CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C6012.6Semi standard non polar33892256
Kuwanol E,3TMS,isomer #4CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5953.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #40CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C6001.3Semi standard non polar33892256
Kuwanol E,3TMS,isomer #41CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C6017.0Semi standard non polar33892256
Kuwanol E,3TMS,isomer #5CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5942.5Semi standard non polar33892256
Kuwanol E,3TMS,isomer #6CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C6041.5Semi standard non polar33892256
Kuwanol E,3TMS,isomer #7CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O5971.8Semi standard non polar33892256
Kuwanol E,3TMS,isomer #8CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O5948.9Semi standard non polar33892256
Kuwanol E,3TMS,isomer #9CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O5933.2Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #1CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6470.9Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #2CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6490.4Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #3CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6492.4Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #4CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6503.4Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #5CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O6476.3Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #6CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O6496.1Semi standard non polar33892256
Kuwanol E,1TBDMS,isomer #7CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C6445.9Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #1CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6636.1Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #10CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O6662.0Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #11CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O6639.6Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #12CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C6631.9Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #13CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6684.2Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #14CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O6674.8Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #15CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O6651.2Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #16CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C6648.0Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #17CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O6683.5Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #18CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O6662.6Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #19CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C6658.5Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #2CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6657.5Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #20CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O6649.3Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #21CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C6615.3Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #22CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O[Si](C)(C)C(C)(C)C6636.9Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #3CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6647.9Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #4CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O6634.7Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #5CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O6613.3Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #6CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C6608.6Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #7CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C4=CC=C(O)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6697.4Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #8CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6683.5Semi standard non polar33892256
Kuwanol E,2TBDMS,isomer #9CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(/C=C/C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O6675.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-5795515000-b8318de06956c7519c3e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kuwanol E GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 10V, Positive-QTOFsplash10-0zfr-0110429000-ca6d7e3fe9a2653703082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 20V, Positive-QTOFsplash10-0kor-2352495000-b77ee5436fe5a1af78bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 40V, Positive-QTOFsplash10-0a4i-2395711000-b5c8a3a813fd3be253d72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 10V, Negative-QTOFsplash10-0002-0000009000-9067736947207d63a31a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 20V, Negative-QTOFsplash10-0005-0250219000-23676be9b40b160f0ba32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 40V, Negative-QTOFsplash10-0a6r-0962115000-3759e835b132492d2dfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 10V, Positive-QTOFsplash10-0f6t-0010395000-0342e20fd4a9fc4e830a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 20V, Positive-QTOFsplash10-0002-0320559000-796de7ba875df3c0c7f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 40V, Positive-QTOFsplash10-0fi1-0130924000-49355f07d20f6026eca12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 10V, Negative-QTOFsplash10-0002-0000009000-0b27999aef960f9795362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 20V, Negative-QTOFsplash10-0002-0010349000-2bb7afd810d9e4ee035d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kuwanol E 40V, Negative-QTOFsplash10-00am-0540639000-7555bb7bda642da3275d2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014744
KNApSAcK IDC00008087
Chemspider ID35014052
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14583336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1852651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .