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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:04 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041147

Secondary Accession Numbers

HMDB41147

Metabolite Identification

Common Name

Isochinomin

Description

Isochinomin belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Isochinomin has been detected, but not quantified in, fruits. This could make isochinomin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isochinomin.

Structure

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

  Mrv0541 05061312252D          

 31 34  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0041147
     RDKit          3D
Isochinomin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1117    4.0747    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.7093    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3056    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    3.2423    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    2.9111    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    3.8244    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.5877    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    1.1858    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.9907    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.1555   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -0.6164   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.9486   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -2.4397   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -2.7998   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -4.1583   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.3488   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.0036   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.5794   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.6575   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.9630   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.0469   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2102    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.3073    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.0700    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.4724    1.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.8098    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.3937    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.1282   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -1.9081   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -1.3666   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.4717   -1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    4.4605    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    4.2668    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    4.6302   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.3026    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    4.8052    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.0820    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445   -1.8445   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -4.7917   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.0354   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.4375   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.0962   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.3373    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.1783    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -0.0690    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -2.1938    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -3.1199   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.2096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.9780   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8832    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.6684   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 20  3  1  0
 30 21  1  0
 19  7  1  0
 17 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

  Mrv0541 05061312252D          

 31 34  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041147

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3

> <INCHI_KEY>
VXVIYGXUCPLQBI-UHFFFAOYSA-N

> <FORMULA>
C20H20O11

> <MOLECULAR_WEIGHT>
436.3662

> <EXACT_MASS>
436.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.501937925372616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.21604791533333292

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52559427597555

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.53950609301373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926300165397

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
102.34049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041147
     RDKit          3D
Isochinomin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1117    4.0747    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.7093    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3056    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    3.2423    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    2.9111    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    3.8244    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.5877    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    1.1858    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.9907    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.1555   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -0.6164   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.9486   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -2.4397   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -2.7998   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -4.1583   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.3488   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.0036   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.5794   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.6575   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.9630   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.0469   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2102    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.3073    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.0700    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.4724    1.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.8098    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.3937    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.1282   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -1.9081   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -1.3666   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.4717   -1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    4.4605    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    4.2668    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    4.6302   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.3026    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    4.8052    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.0820    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445   -1.8445   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -4.7917   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.0354   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.4375   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.0962   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.3373    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.1783    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -0.0690    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -2.1938    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -3.1199   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.2096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.9780   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8832    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.6684   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 20  3  1  0
 30 21  1  0
 19  7  1  0
 17 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    6    7                                                       
CONECT    3    8   10                                                       
CONECT    4    9   11                                                       
CONECT    5   12   21                                                       
CONECT    6    2   10   15                                                  
CONECT    7    2    8   22                                                  
CONECT    8    3    7   23                                                  
CONECT    9    4   13   24                                                  
CONECT   10    3    6   30                                                  
CONECT   11    4   14   29                                                  
CONECT   12    5   16   31                                                  
CONECT   13    9   15   19                                                  
CONECT   14   11   19   20                                                  
CONECT   15    6   13   25                                                  
CONECT   16   12   17   26                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   20   28                                                  
CONECT   19   13   14   30                                                  
CONECT   20   14   18   31                                                  
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    1   11                                                       
CONECT   30   10   19                                                       
CONECT   31   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041147
HETATM    1  C1  UNL     1      -2.112   4.075   0.418  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.824   2.709   0.211  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.501   2.306   0.198  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.490   3.242   0.386  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.827   2.911   0.385  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.852   3.824   0.572  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.181   1.588   0.187  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.494   1.186   0.174  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.428   1.991   0.339  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.790  -0.155  -0.029  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.075  -0.616  -0.052  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.362  -1.949  -0.254  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.651  -2.440  -0.283  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.285  -2.800  -0.433  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.590  -4.158  -0.638  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.991  -2.349  -0.411  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.741  -1.004  -0.205  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.489  -0.579  -0.186  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.173   0.657  -0.001  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.156   0.963  -0.004  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.278   0.047  -0.192  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.107   0.210   0.934  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.349  -0.307   0.660  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.382   0.070   1.696  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.626  -0.472   1.384  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.208  -1.810   0.571  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.436  -2.394   0.303  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.290  -2.128  -0.560  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.907  -1.908  -1.787  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.958  -1.367  -0.469  1.00  0.00           C  
HETATM   31  O11 UNL     1      -0.414  -1.472  -1.757  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.637   4.460   1.347  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.199   4.267   0.516  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.692   4.630  -0.454  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.257   4.303   0.547  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.567   4.805   0.717  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.895   0.082   0.091  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.444  -1.844  -0.157  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.814  -4.792  -0.770  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.168  -3.035  -0.553  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.891   0.437  -1.051  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.687   0.096  -0.323  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.061  -0.337   2.676  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.451   1.178   1.732  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.018  -0.069   0.571  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.806  -2.194   1.530  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.363  -3.120  -0.340  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.048  -3.210  -0.517  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.128  -0.978  -1.964  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.380  -1.883   0.296  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.654  -0.668  -2.263  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   35
CONECT    5    6    7    7
CONECT    6   36
CONECT    7    8   19
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   37
CONECT   12   13   14   14
CONECT   13   38
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   18
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   30   41
CONECT   22   23
CONECT   23   24   26   42
CONECT   24   25   43   44
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   51
END

HMDB0041147
     RDKit          3D
Isochinomin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1117    4.0747    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.7093    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3056    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    3.2423    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    2.9111    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    3.8244    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.5877    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    1.1858    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.9907    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.1555   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -0.6164   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.9486   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -2.4397   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -2.7998   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -4.1583   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.3488   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.0036   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.5794   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.6575   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.9630   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.0469   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2102    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.3073    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.0700    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.4724    1.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.8098    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.3937    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.1282   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -1.9081   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -1.3666   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.4717   -1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    4.4605    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    4.2668    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    4.6302   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.3026    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    4.8052    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.0820    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445   -1.8445   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -4.7917   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.0354   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.4375   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.0962   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.3373    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.1783    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -0.0690    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -2.1938    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -3.1199   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.2096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.9780   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8832    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.6684   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 20  3  1  0
 30 21  1  0
 19  7  1  0
 17 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-O-Methylisomangiferin	HMDB

Chemical Formula

C₂₀H₂₀O₁₁

Average Molecular Weight

436.3662

Monoisotopic Molecular Weight

436.100561482

IUPAC Name

1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

Traditional Name

1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

CAS Registry Number

83118-66-5

SMILES

COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3

InChI Key

VXVIYGXUCPLQBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041147)
Cytoplasm (HMDB: HMDB0041147)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041147)

Source

Exogenous

Exogenous (HMDB: HMDB0041147)

Food

Food (HMDB: HMDB0041147)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041147)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041147)

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	3.18 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.22	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	41.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.823	31661259
DarkChem	[M-H]-	193.048	31661259
DeepCCS	[M+H]+	205.676	30932474
DeepCCS	[M-H]-	203.28	30932474
DeepCCS	[M-2H]-	236.164	30932474
DeepCCS	[M+Na]+	212.322	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isochinomin	COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1	5068.2	Standard polar	33892256
Isochinomin	COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1	3682.5	Standard non polar	33892256
Isochinomin	COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1	4216.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isochinomin,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4159.1	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4166.7	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4182.8	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4150.3	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4224.1	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4181.4	Semi standard non polar	33892256
Isochinomin,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4195.5	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4051.1	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4031.5	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4005.0	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4044.6	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3999.5	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3983.0	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4026.0	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4051.3	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4004.7	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3989.7	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4095.1	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4022.2	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4078.9	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4072.2	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4017.5	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4008.2	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4014.5	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3999.7	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4048.1	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3999.0	Semi standard non polar	33892256
Isochinomin,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3985.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3879.5	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #10	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3837.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3827.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #12	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3814.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3890.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3884.5	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3873.0	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3865.2	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3849.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3918.0	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3894.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3863.6	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #20	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3892.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #21	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3857.0	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3831.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3841.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3812.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3927.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3887.3	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #27	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3872.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3901.2	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3870.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3892.0	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3841.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3824.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #32	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3867.8	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #33	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3852.2	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3890.1	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	3953.4	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3883.5	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3876.9	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3902.6	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3849.7	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3840.9	Semi standard non polar	33892256
Isochinomin,3TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3826.2	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3792.7	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3783.7	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3779.3	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #12	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3759.6	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3759.6	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3736.5	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3732.4	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #16	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3718.4	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #17	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3724.8	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #18	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3718.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #19	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3707.2	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3730.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #20	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3829.7	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3798.8	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3755.8	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3741.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3746.2	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3727.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3816.9	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #27	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3786.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #28	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3769.2	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #29	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3755.1	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3789.4	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #30	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3740.3	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3815.0	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #32	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3753.4	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #33	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3742.1	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #34	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3776.9	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3802.9	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3716.6	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3721.6	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3782.2	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3706.5	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3801.3	Semi standard non polar	33892256
Isochinomin,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3801.2	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3708.6	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3755.5	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3711.8	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #12	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3718.7	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3702.8	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3700.5	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3698.7	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3722.5	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3725.5	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3693.0	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3686.6	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3740.6	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #20	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3738.7	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3723.1	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3698.9	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3689.4	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3688.7	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3679.4	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3687.0	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3683.7	Semi standard non polar	33892256
Isochinomin,5TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3677.6	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3671.7	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3689.5	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3669.9	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3665.7	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3667.2	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3702.3	Semi standard non polar	33892256
Isochinomin,6TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3679.7	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4412.0	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4424.2	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4442.9	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4425.4	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4446.1	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4415.0	Semi standard non polar	33892256
Isochinomin,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4424.8	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4506.1	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4502.9	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4504.4	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4524.2	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4496.6	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4480.0	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4510.2	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #16	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4524.7	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4498.7	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4482.5	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #19	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4546.3	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4489.5	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #20	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4533.5	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4507.0	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4473.7	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4486.5	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4508.2	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4489.8	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4504.3	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4478.6	Semi standard non polar	33892256
Isochinomin,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4463.7	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4591.4	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4513.8	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4546.9	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4513.2	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4564.8	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4571.7	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4551.4	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #16	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4599.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4584.4	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #18	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4571.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #19	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4578.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4577.2	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4561.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4552.7	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4547.7	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4536.0	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4527.6	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4573.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #26	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4614.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #27	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4602.7	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #28	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4578.4	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #29	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4566.9	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4564.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #30	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4556.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #31	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4538.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #32	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4606.1	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #33	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4590.9	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #34	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4581.0	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #35	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O	4650.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4591.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4568.0	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4568.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4528.5	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4561.3	Semi standard non polar	33892256
Isochinomin,3TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4527.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4650.0	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4610.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4598.0	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4641.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4597.2	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4606.9	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4603.8	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4590.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4600.1	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4595.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4585.4	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4618.2	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4625.2	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #21	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4659.4	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #22	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4653.6	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #23	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4653.1	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #24	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4643.0	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #25	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4641.4	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #26	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4615.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4612.2	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4606.4	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #29	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4608.1	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4692.9	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #30	COC1=CC(O)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4598.2	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #31	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4688.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #32	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4657.1	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #33	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4645.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #34	COC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4618.4	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #35	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4668.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4611.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4611.3	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4687.7	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4604.9	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4621.6	Semi standard non polar	33892256
Isochinomin,4TBDMS,isomer #9	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=C(O)C=C3OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4629.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05br-5149400000-ca860a200e9a607222f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1400958000-1ccd24fd94b2c32bea6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_3_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_3_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_3_30) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_3_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_29) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_30) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_33) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_4_34) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochinomin GC-MS (TMS_5_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 10V, Positive-QTOF	splash10-00kr-0000900000-3b3b064bc02f79dd03db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 20V, Positive-QTOF	splash10-0673-3222900000-0ae00b99635f431c2921	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 40V, Positive-QTOF	splash10-0flc-3195100000-0d5bc3b06e5a8b624ab6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 10V, Negative-QTOF	splash10-000i-0001900000-e68397ac617f3700f9f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 20V, Negative-QTOF	splash10-01bi-6347900000-b98df098530d03ee6d7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 40V, Negative-QTOF	splash10-052f-9267100000-6e1be164c97bd5e31b68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 10V, Negative-QTOF	splash10-000i-0020900000-7f72953070153015c595	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 20V, Negative-QTOF	splash10-014i-2019100000-a6e29cda2219763f9fc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 40V, Negative-QTOF	splash10-0a4i-4393300000-61eb1253f038da6fe749	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 10V, Positive-QTOF	splash10-000i-0010900000-962f72d757c13689acf9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 20V, Positive-QTOF	splash10-00kr-0279800000-2140851cfcbb328cf019	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochinomin 40V, Positive-QTOF	splash10-000i-6369200000-acb086f04e7531e978c7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021033

KNApSAcK ID

Not Available

Chemspider ID

35015117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75253041

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 Isochinomin (HMDB0041147)

MOL for HMDB0041147 (Isochinomin)

3D MOL for HMDB0041147 (Isochinomin)

3D SDF for HMDB0041147 (Isochinomin)

3D-SDF for HMDB0041147 (Isochinomin)

PDB for HMDB0041147 (Isochinomin)

3D PDB for HMDB0041147 (Isochinomin)

SMILES for HMDB0041147 (Isochinomin)

INCHI for HMDB0041147 (Isochinomin)

Structure for HMDB0041147 (Isochinomin)

3D Structure for HMDB0041147 (Isochinomin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra