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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:00:36 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039523

Secondary Accession Numbers

HMDB39523

Metabolite Identification

Common Name

Isomelitric acid A

Description

Isomelitric acid A, also known as isomelitrate a, belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Isomelitric acid A has been detected, but not quantified in, herbs and spices. This could make isomelitric acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomelitric acid A.

Structure

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


  Mrv0541 05061311122D          

 39 41  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    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
    4.2868    2.4750    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
    3.5724    7.0125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    5.0013    7.0125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
 14  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 36 27  2  0  0  0  0
 37 27  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0039523
     RDKit          3D
Isomelitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8463    1.7407   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.9433   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.4962   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7991   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3139   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.6521   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.1576   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.3323   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.7815   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.9623   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.1314   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.2226   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -1.8147    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -1.1095    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.0489    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    0.6503    3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.0828    4.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.6826    5.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375   -1.0905    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -1.6237    4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.6549    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9740   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -1.3583   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.3273   -1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.5016   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3927   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.7933   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.6046   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8536   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.9554    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.2709    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.5147    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.2099    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.6313    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.4318    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.0645    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.6705   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -1.9293   -4.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -2.2323   -4.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    2.5611   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.2871   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    3.3906   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    4.2280   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    2.1510   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -2.8997    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.4985    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.5671    3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    0.3020    5.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -2.4980    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -2.5710    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -3.9450   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.5610   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.0480   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7713   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.5976   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.5604    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.3246    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.7720    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    1.4700    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.0228   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -1.6601   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 27 37  1  0
 37 38  2  0
 37 39  1  0
 25  5  1  0
 36 29  1  0
 21 14  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 39 61  1  0
M  END


  Mrv0541 05061311122D          

 39 41  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    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
    4.2868    2.4750    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
    3.5724    7.0125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    5.0013    7.0125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
 14  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 36 27  2  0  0  0  0
 37 27  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039523

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-

> <INCHI_KEY>
HFTLCJIFEZUOCR-JKXXRSRDSA-N

> <FORMULA>
C27H22O12

> <MOLECULAR_WEIGHT>
538.4564

> <EXACT_MASS>
538.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69483456550001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.148596226666665

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2586693610376285

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.57461356941267

> <JCHEM_PKA_STRONGEST_BASIC>
-5.12703904201478

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

> <JCHEM_REFRACTIVITY>
136.16019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039523
     RDKit          3D
Isomelitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8463    1.7407   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.9433   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.4962   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7991   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3139   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.6521   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.1576   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.3323   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.7815   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.9623   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.1314   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.2226   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -1.8147    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -1.1095    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.0489    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    0.6503    3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.0828    4.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.6826    5.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375   -1.0905    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -1.6237    4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.6549    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9740   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -1.3583   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.3273   -1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.5016   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3927   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.7933   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.6046   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8536   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.9554    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.2709    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.5147    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.2099    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.6313    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.4318    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.0645    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.6705   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -1.9293   -4.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -2.2323   -4.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    2.5611   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.2871   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    3.3906   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    4.2280   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    2.1510   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -2.8997    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.4985    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.5671    3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    0.3020    5.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -2.4980    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -2.5710    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -3.9450   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.5610   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.0480   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7713   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.5976   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.5604    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.3246    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.7720    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    1.4700    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.0228   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -1.6601   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 27 37  1  0
 37 38  2  0
 37 39  1  0
 25  5  1  0
 36 29  1  0
 21 14  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 39 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7   14                                                       
CONECT    2    5   15                                                       
CONECT    3    6   16                                                       
CONECT    4    8   14                                                       
CONECT    5    2   17                                                       
CONECT    6    3   18                                                       
CONECT    7    1   19                                                       
CONECT    8    4   25                                                       
CONECT    9   15   20                                                       
CONECT   10   16   21                                                       
CONECT   11   14   22                                                       
CONECT   12   15   23                                                       
CONECT   13   16   24                                                       
CONECT   14    1    4   11                                                  
CONECT   15    2    9   12                                                  
CONECT   16    3   10   13                                                  
CONECT   17    5   20   28                                                  
CONECT   18    6   21   29                                                  
CONECT   19    7   22   30                                                  
CONECT   20    9   17   31                                                  
CONECT   21   10   18   32                                                  
CONECT   22   11   19   38                                                  
CONECT   23   12   26   38                                                  
CONECT   24   13   27   39                                                  
CONECT   25    8   33   39                                                  
CONECT   26   23   34   35                                                  
CONECT   27   24   36   37                                                  
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   27                                                            
CONECT   38   22   23                                                       
CONECT   39   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0039523
HETATM    1  O1  UNL     1       3.846   1.741  -2.635  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.907   0.943  -2.356  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.581   1.496  -2.162  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.513   0.799  -1.863  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.826   1.314  -1.662  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.094   2.652  -1.791  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.385   3.158  -1.587  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.422   2.332  -1.253  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.716   2.782  -1.041  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.157   0.962  -1.120  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.215   0.131  -0.782  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.007  -1.223  -0.663  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.142  -1.815   0.493  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.506  -1.109   1.690  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.972   0.049   2.177  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.446   0.650   3.350  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.477   0.083   4.056  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.946   0.683   5.220  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.037  -1.090   3.588  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.079  -1.624   4.340  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.555  -1.655   2.440  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.634  -1.974  -1.875  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.530  -1.358  -2.953  1.00  0.00           O  
HETATM   24  O7  UNL     1      -3.399  -3.327  -1.837  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.885   0.502  -1.325  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.248  -0.393  -2.263  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.603  -0.793  -2.474  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.115  -1.605  -1.305  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.066  -0.854  -0.034  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.914  -0.955   0.730  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.820  -0.271   1.931  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.874   0.515   2.369  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.798   1.210   3.576  1.00  0.00           O  
HETATM   34  C25 UNL     1       6.030   0.631   1.625  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.088   1.432   2.084  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.090  -0.064   0.434  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.618  -1.671  -3.673  1.00  0.00           C  
HETATM   38  O11 UNL     1       3.567  -1.929  -4.283  1.00  0.00           O  
HETATM   39  O12 UNL     1       5.800  -2.232  -4.156  1.00  0.00           O  
HETATM   40  H1  UNL     1       1.439   2.561  -2.267  1.00  0.00           H  
HETATM   41  H2  UNL     1       0.671  -0.287  -1.760  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.347   3.391  -2.050  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.580   4.228  -1.694  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.442   2.151  -0.800  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.968  -2.900   0.546  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.150   0.499   1.638  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.004   1.567   3.713  1.00  0.00           H  
HETATM   48  H9  UNL     1      -6.695   0.302   5.767  1.00  0.00           H  
HETATM   49  H10 UNL     1      -7.548  -2.498   4.053  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.016  -2.571   2.104  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.940  -3.945  -1.213  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.629  -0.561  -1.221  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.272   0.048  -2.687  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.212  -1.771  -1.518  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.672  -2.598  -1.236  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.077  -1.560   0.415  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.948  -0.325   2.545  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.549   1.772   3.895  1.00  0.00           H  
HETATM   59  H20 UNL     1       7.906   1.470   1.482  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.993   0.023  -0.153  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.533  -1.660  -4.570  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    4   40
CONECT    4    5   41
CONECT    5    6    6   25
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   25   25
CONECT   11   12
CONECT   12   13   13   22
CONECT   13   14   45
CONECT   14   15   15   21
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   21   21
CONECT   20   49
CONECT   21   50
CONECT   22   23   23   24
CONECT   24   51
CONECT   25   52
CONECT   26   27
CONECT   27   28   37   53
CONECT   28   29   54   55
CONECT   29   30   30   36
CONECT   30   31   56
CONECT   31   32   32   57
CONECT   32   33   34
CONECT   33   58
CONECT   34   35   36   36
CONECT   35   59
CONECT   36   60
CONECT   37   38   38   39
CONECT   39   61
END

HMDB0039523
     RDKit          3D
Isomelitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8463    1.7407   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.9433   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.4962   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7991   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3139   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.6521   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.1576   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.3323   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.7815   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.9623   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.1314   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.2226   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -1.8147    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -1.1095    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.0489    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    0.6503    3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.0828    4.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.6826    5.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375   -1.0905    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -1.6237    4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.6549    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9740   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -1.3583   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.3273   -1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.5016   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3927   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.7933   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.6046   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8536   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.9554    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.2709    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.5147    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.2099    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.6313    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.4318    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.0645    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.6705   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -1.9293   -4.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -2.2323   -4.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    2.5611   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.2871   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    3.3906   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    4.2280   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    2.1510   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -2.8997    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.4985    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.5671    3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    0.3020    5.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -2.4980    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -2.5710    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -3.9450   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.5610   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.0480   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7713   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.5976   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.5604    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.3246    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.7720    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    1.4700    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.0228   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -1.6601   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 27 37  1  0
 37 38  2  0
 37 39  1  0
 25  5  1  0
 36 29  1  0
 21 14  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 39 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isomelitrate a	Generator
3'-O-(8''-Z-Caffeoyl)rosmarinic acid	HMDB
Isoschizotenuin e	HMDB
(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₂₇H₂₂O₁₂

Average Molecular Weight

538.4564

Monoisotopic Molecular Weight

538.111126168

IUPAC Name

(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Traditional Name

(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-

InChI Key

HFTLCJIFEZUOCR-JKXXRSRDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Cinnamic acid ester
Phenoxyacetate
3-phenylpropanoic-acid
Tricarboxylic acid or derivatives
Styrene
Catechol
Phenoxy compound
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039523)

Cellular substructure

Membrane (HMDB: HMDB0039523)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039523)

Source

Exogenous

Food

Food (HMDB: HMDB0039523)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039523)

Not Available

Nutrient (HMDB: HMDB0039523)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	4	ALOGPS
logP	4.15	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.16 m³·mol⁻¹	ChemAxon
Polarizability	50.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.201	30932474
DeepCCS	[M-H]-	215.216	30932474
DeepCCS	[M-2H]-	248.455	30932474
DeepCCS	[M+Na]+	223.046	30932474
AllCCS	[M+H]+	220.4	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.8	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	215.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomelitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1	8668.7	Standard polar	33892256
Isomelitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1	4697.6	Standard non polar	33892256
Isomelitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1	5155.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomelitric acid A,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5160.8	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	5180.7	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5181.4	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	5200.2	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	5197.0	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	5148.7	Semi standard non polar	33892256
Isomelitric acid A,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5249.8	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4952.0	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #10	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4930.0	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O[Si](C)(C)C	5009.0	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5028.6	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	4989.3	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	4988.6	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #15	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	4940.1	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	5041.8	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #17	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	4951.4	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C	5038.2	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O	5032.4	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4943.0	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #20	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	4942.7	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #21	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	5049.8	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5039.3	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4957.1	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4960.6	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4964.9	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #7	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	5020.9	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	4979.3	Semi standard non polar	33892256
Isomelitric acid A,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	4978.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4849.0	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4860.1	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4867.8	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #12	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4898.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4877.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #14	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4794.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #15	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4797.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O	4871.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	4878.1	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #18	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4845.4	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	4916.9	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4853.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	4883.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #21	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4779.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #22	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	4891.6	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #23	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	4884.8	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #24	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4787.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #25	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4850.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O	4884.4	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	4890.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #28	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4853.0	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #29	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	4791.6	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4849.8	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	4899.0	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #31	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	4799.2	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #32	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4867.7	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	4941.3	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #34	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	4883.6	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #35	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4859.5	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4842.3	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4783.5	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4847.5	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4839.4	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4832.6	Semi standard non polar	33892256
Isomelitric acid A,3TMS,isomer #9	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4774.0	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	4808.7	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #10	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4709.7	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4773.5	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4771.7	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #13	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4736.4	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4804.5	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #15	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4697.2	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #16	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4696.6	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4835.9	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #18	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4753.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #19	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4759.9	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4796.2	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #20	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4783.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O	4838.4	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #22	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4747.0	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #23	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	4843.3	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	4835.9	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #25	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4750.4	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #26	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4824.5	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #27	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4757.6	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C	4863.8	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #29	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4773.0	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4793.5	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #30	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4759.0	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #31	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4756.7	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	4852.8	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #33	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4759.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #34	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	4781.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #35	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4849.3	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4746.7	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4787.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4786.1	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #7	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4745.2	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4815.8	Semi standard non polar	33892256
Isomelitric acid A,4TMS,isomer #9	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4711.4	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C1	4774.8	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #10	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4720.0	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4781.9	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #12	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4680.8	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #13	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4688.9	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #14	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4703.8	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #15	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4768.9	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #16	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4761.9	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	4848.3	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #18	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4769.1	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #19	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4765.7	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4777.5	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #20	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4786.3	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #21	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C	4781.4	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4745.8	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4805.3	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4696.0	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O	4702.7	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C1	4792.9	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #8	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4698.2	Semi standard non polar	33892256
Isomelitric acid A,5TMS,isomer #9	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4707.0	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5486.6	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	5459.6	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5474.1	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	5480.8	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	5476.8	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	5467.7	Semi standard non polar	33892256
Isomelitric acid A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5545.2	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5545.3	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	5487.2	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5552.9	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5621.9	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	5611.2	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5609.5	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	5504.2	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	5616.6	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	5506.9	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5572.5	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5610.8	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5519.7	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	5497.0	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	5606.5	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5621.9	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C1	5534.5	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C1	5537.7	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	5529.3	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	5594.2	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	5577.8	Semi standard non polar	33892256
Isomelitric acid A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	5575.8	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5609.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C1	5650.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C1	5650.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5678.1	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C1	5613.2	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	5545.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	5551.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5701.1	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	5685.9	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	5635.4	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5689.6	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5668.8	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O	5688.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	5585.9	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O	5664.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O	5674.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	5585.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	5601.7	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5746.2	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5730.5	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	5658.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	5623.5	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C1	5681.9	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O	5710.1	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O	5622.8	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	5652.2	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	5699.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	5608.9	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	5644.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C1	5680.0	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	5565.3	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C1	5637.9	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C1	5645.8	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C1	5646.1	Semi standard non polar	33892256
Isomelitric acid A,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	5535.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1509100000-b71d18f989b21bfb8f75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9607001000-3c9887601c1d66cdd68c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 - Isomelitric acid A 10V, Positive-QTOF	splash10-00ds-0616090000-5eb3bfecb8aeb6a6ad83	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Positive-QTOF	splash10-007k-0913120000-657cff7dee6a5c006e35	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Positive-QTOF	splash10-00gi-0900000000-4ff7a38e6fcd9a544a26	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Negative-QTOF	splash10-0550-0906250000-498a8a17c000be74f12a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Negative-QTOF	splash10-0bvr-0917100000-f75bf6a73262e747bf0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Negative-QTOF	splash10-01ta-0902000000-dc615b89f22c8364bf06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Negative-QTOF	splash10-000g-0102920000-c651a15185867cf537c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Negative-QTOF	splash10-000i-0915320000-f85c7a9762fc8a22ed83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Negative-QTOF	splash10-01vk-0944500000-358704dd1df8ccf08865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Positive-QTOF	splash10-006x-0219240000-1b429edbe3b2aaab3a60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Positive-QTOF	splash10-0002-0933000000-55f9abdff425d6d5eee2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Positive-QTOF	splash10-01ot-0911000000-5fc070c99b4a71372871	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019134

KNApSAcK ID

Not Available

Chemspider ID

10197108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21582559

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 Isomelitric acid A (HMDB0039523)

MOL for HMDB0039523 (Isomelitric acid A)

3D MOL for HMDB0039523 (Isomelitric acid A)

3D SDF for HMDB0039523 (Isomelitric acid A)

3D-SDF for HMDB0039523 (Isomelitric acid A)

PDB for HMDB0039523 (Isomelitric acid A)

3D PDB for HMDB0039523 (Isomelitric acid A)

SMILES for HMDB0039523 (Isomelitric acid A)

INCHI for HMDB0039523 (Isomelitric acid A)

Structure for HMDB0039523 (Isomelitric acid A)

3D Structure for HMDB0039523 (Isomelitric acid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra