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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:16 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040681

Secondary Accession Numbers

HMDB40681

Metabolite Identification

Common Name

Melitric acid A

Description

Melitric acid A, also known as melitrate 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. Melitric acid A has been detected, but not quantified in, several different foods, such as herbal tea, teas (Camellia sinensis), black tea, red tea, and herbs and spices. This could make melitric acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melitric acid A.

Structure

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


  Mrv0541 05061312022D          

 39 41  0  0  0  0            999 V2000
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
   -1.4289    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
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  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 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 22 21  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

HMDB0040681
     RDKit          3D
Melitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.9233    0.7764   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.1539   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.2542    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0317   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.3213   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.0078    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.3343    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.9607   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.2500   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -1.9544    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.3854    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -0.0331    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    1.0679    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.3077    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    2.4737    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042    3.7194    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    1.3739    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4281    1.5471    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730    0.1383    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -3.3585    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -3.9397    1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -3.8996   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.2676   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.0946   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.0523   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0975    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3468    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.8283    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -0.3983    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -0.2434    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.1665    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    0.4219   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    0.8341   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    0.2748   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    0.5330   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -0.1356   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    1.2714    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    1.5186    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    1.9042    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -0.7852    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.5833   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.3203    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8666    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.9930    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.9552    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    3.1617    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8103    3.8251    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0849    0.8057    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1300   -0.7067    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -4.3189   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.5942   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.5934   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.8693   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -1.4201   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.4725    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983   -0.4506    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544    0.2758    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    1.0314   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.4187   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.2642   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1460    2.4715 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 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
 19 12  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 22 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 05061312022D          

 39 41  0  0  0  0            999 V2000
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
   -1.4289    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
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  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 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 22 21  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>
HMDB0040681

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MZSGWZGPESCJAN-JKXXRSRDSA-N

> <FORMULA>
C27H22O12

> <MOLECULAR_WEIGHT>
538.4564

> <EXACT_MASS>
538.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.301194332439906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-{4-[(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>
4.02

> <JCHEM_LOGP>
4.148596226666665

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2996363052627102

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.657147608320002

> <JCHEM_PKA_STRONGEST_BASIC>
-5.147684883799841

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

> <JCHEM_REFRACTIVITY>
136.16019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-{4-[(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

$$$$

HMDB0040681
     RDKit          3D
Melitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.9233    0.7764   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.1539   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.2542    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0317   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.3213   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.0078    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.3343    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.9607   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.2500   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -1.9544    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.3854    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -0.0331    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    1.0679    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.3077    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    2.4737    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042    3.7194    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    1.3739    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4281    1.5471    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730    0.1383    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -3.3585    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -3.9397    1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -3.8996   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.2676   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.0946   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.0523   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0975    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3468    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.8283    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -0.3983    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -0.2434    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.1665    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    0.4219   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    0.8341   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    0.2748   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    0.5330   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -0.1356   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    1.2714    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    1.5186    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    1.9042    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -0.7852    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.5833   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.3203    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8666    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.9930    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.9552    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    3.1617    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8103    3.8251    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0849    0.8057    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1300   -0.7067    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -4.3189   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.5942   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.5934   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.8693   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -1.4201   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.4725    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983   -0.4506    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544    0.2758    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    1.0314   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.4187   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.2642   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1460    2.4715 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 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
 19 12  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 22 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      10.669  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   16                                                       
CONECT    3    7   14                                                       
CONECT    4    8   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7    3   22                                                       
CONECT    8    4   25                                                       
CONECT    9   14   21                                                       
CONECT   10   15   19                                                       
CONECT   11   16   20                                                       
CONECT   12   15   23                                                       
CONECT   13   16   24                                                       
CONECT   14    3    4    9                                                  
CONECT   15    1   10   12                                                  
CONECT   16    2   11   13                                                  
CONECT   17    5   19   28                                                  
CONECT   18    6   20   29                                                  
CONECT   19   10   17   30                                                  
CONECT   20   11   18   31                                                  
CONECT   21    9   22   32                                                  
CONECT   22    7   21   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    HMDB0040681
HETATM    1  O1  UNL     1       2.923   0.776  -1.097  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.601   0.154  -0.058  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.218  -0.254   0.112  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.333   0.032  -0.819  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.082  -0.321  -0.768  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.589  -1.008   0.308  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.953  -1.334   0.342  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.761  -0.961  -0.706  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.111  -1.250  -0.738  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.704  -1.954   0.289  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.630  -1.385   1.021  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.074  -0.033   0.810  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.285   1.068   0.625  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.875   2.308   0.406  1.00  0.00           C  
HETATM   15  C13 UNL     1      -8.241   2.474   0.368  1.00  0.00           C  
HETATM   16  O3  UNL     1      -8.804   3.719   0.149  1.00  0.00           O  
HETATM   17  C14 UNL     1      -9.047   1.374   0.554  1.00  0.00           C  
HETATM   18  O4  UNL     1     -10.428   1.547   0.515  1.00  0.00           O  
HETATM   19  C15 UNL     1      -8.473   0.138   0.771  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.287  -3.358   0.555  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.854  -3.940   1.503  1.00  0.00           O  
HETATM   22  O6  UNL     1      -4.316  -3.900  -0.262  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.251  -0.268  -1.793  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.090   0.095  -2.832  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.919   0.052  -1.828  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.610  -0.097   0.860  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.964   0.347   0.609  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.870  -0.828   0.451  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.251  -0.398   0.189  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.185  -0.243   1.196  1.00  0.00           C  
HETATM   31  C23 UNL     1       9.453   0.167   0.874  1.00  0.00           C  
HETATM   32  C24 UNL     1       9.798   0.422  -0.430  1.00  0.00           C  
HETATM   33  O9  UNL     1      11.070   0.834  -0.758  1.00  0.00           O  
HETATM   34  C25 UNL     1       8.889   0.275  -1.442  1.00  0.00           C  
HETATM   35  O10 UNL     1       9.229   0.533  -2.780  1.00  0.00           O  
HETATM   36  C26 UNL     1       7.616  -0.136  -1.130  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.399   1.271   1.661  1.00  0.00           C  
HETATM   38  O11 UNL     1       4.640   1.519   2.637  1.00  0.00           O  
HETATM   39  O12 UNL     1       6.622   1.904   1.641  1.00  0.00           O  
HETATM   40  H1  UNL     1       0.917  -0.785   0.988  1.00  0.00           H  
HETATM   41  H2  UNL     1       0.690   0.583  -1.711  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.989  -1.320   1.150  1.00  0.00           H  
HETATM   43  H4  UNL     1      -3.332  -1.867   1.203  1.00  0.00           H  
HETATM   44  H5  UNL     1      -7.078  -1.993   1.836  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.215   0.955   0.668  1.00  0.00           H  
HETATM   46  H7  UNL     1      -6.251   3.162   0.263  1.00  0.00           H  
HETATM   47  H8  UNL     1      -9.810   3.825   0.124  1.00  0.00           H  
HETATM   48  H9  UNL     1     -11.085   0.806   0.639  1.00  0.00           H  
HETATM   49  H10 UNL     1      -9.130  -0.707   0.913  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.580  -4.319  -1.144  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.779   0.594  -3.640  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.512   0.593  -2.674  1.00  0.00           H  
HETATM   53  H14 UNL     1       4.937   0.869  -0.385  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.514  -1.420  -0.421  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.837  -1.472   1.355  1.00  0.00           H  
HETATM   56  H17 UNL     1       7.898  -0.451   2.224  1.00  0.00           H  
HETATM   57  H18 UNL     1      10.154   0.276   1.692  1.00  0.00           H  
HETATM   58  H19 UNL     1      11.364   1.031  -1.693  1.00  0.00           H  
HETATM   59  H20 UNL     1       8.541   0.419  -3.508  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.863  -0.264  -1.921  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.149   2.146   2.472  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   23
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   44
CONECT   12   13   13   19
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   49
CONECT   20   21   21   22
CONECT   22   50
CONECT   23   24   25   25
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

HMDB0040681
     RDKit          3D
Melitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.9233    0.7764   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.1539   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.2542    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0317   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.3213   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.0078    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.3343    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.9607   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.2500   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -1.9544    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.3854    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -0.0331    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    1.0679    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.3077    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    2.4737    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042    3.7194    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    1.3739    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4281    1.5471    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730    0.1383    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -3.3585    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -3.9397    1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -3.8996   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.2676   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.0946   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.0523   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0975    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3468    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.8283    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -0.3983    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -0.2434    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.1665    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    0.4219   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    0.8341   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    0.2748   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    0.5330   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -0.1356   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    1.2714    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    1.5186    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    1.9042    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -0.7852    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.5833   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.3203    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8666    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.9930    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.9552    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    3.1617    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8103    3.8251    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0849    0.8057    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1300   -0.7067    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -4.3189   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.5942   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.5934   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.8693   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -1.4201   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.4725    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983   -0.4506    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544    0.2758    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    1.0314   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.4187   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.2642   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1460    2.4715 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 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
 19 12  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 22 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
Melitrate a	Generator
Schizotenuin e	HMDB
(2Z)-2-{4-[(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-{4-[(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-{4-[(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

153765-45-8

SMILES

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

InChI Identifier

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

InChI Key

MZSGWZGPESCJAN-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: HMDB0040681)

Cellular substructure

Membrane (HMDB: HMDB0040681)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040681)

Source

Exogenous

Food

Food (HMDB: HMDB0040681)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040681)

Not Available

Nutrient (HMDB: HMDB0040681)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	28.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.15	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.66	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	51.3 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]+	215.978	30932474
DeepCCS	[M-H]-	214.013	30932474
DeepCCS	[M-2H]-	247.252	30932474
DeepCCS	[M+Na]+	221.839	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	213.8	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
Melitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)C=C1	8665.9	Standard polar	33892256
Melitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)C=C1	4701.9	Standard non polar	33892256
Melitric acid A	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)C=C1	5134.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	5128.3	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)=CC=C1O	5159.4	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O	5161.2	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5254.2	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)=CC=C1O	5182.8	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	5168.1	Semi standard non polar	33892256
Melitric acid A,1TMS,isomer #7	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5114.3	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	4937.4	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #10	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	5031.5	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4991.2	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	4975.7	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O	4978.7	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #14	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4920.8	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	5039.9	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)C=C1O	5043.3	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	5052.0	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #18	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	5059.5	Semi standard non polar	33892256
Melitric acid A,2TMS,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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4933.9	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	4924.4	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O[Si](C)(C)C	5017.9	Semi standard non polar	33892256
Melitric acid A,2TMS,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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4922.0	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	4933.2	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4945.2	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4941.8	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	5046.6	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	4964.4	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)=CC=C1O	4965.4	Semi standard non polar	33892256
Melitric acid A,2TMS,isomer #9	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4909.7	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	4835.4	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4862.1	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #11	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4787.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4863.4	Semi standard non polar	33892256
Melitric acid A,3TMS,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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4796.9	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4874.4	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #15	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4899.4	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	4868.4	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)C=C1O	4874.6	Semi standard non polar	33892256
Melitric acid A,3TMS,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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4763.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C(O)=C2)C(=O)O)=CC=C1O	4875.2	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	4836.2	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)=CC=C1O	4872.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	4883.0	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #22	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4775.9	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #23	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)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	4839.9	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #24	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4849.7	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #25	C[Si](C)(C)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/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	4922.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)C=C1O	4886.5	Semi standard non polar	33892256
Melitric acid A,3TMS,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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4777.1	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O	4881.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #29	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4789.0	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4830.4	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4895.6	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #31	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4858.1	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #32	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4864.2	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	4947.5	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #34	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4873.5	Semi standard non polar	33892256
Melitric acid A,3TMS,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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4866.2	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4782.1	Semi standard non polar	33892256
Melitric acid A,3TMS,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/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4857.8	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	4821.8	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4818.7	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #8	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4770.6	Semi standard non polar	33892256
Melitric acid A,3TMS,isomer #9	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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4852.0	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	4781.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #10	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4748.2	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4788.5	Semi standard non polar	33892256
Melitric acid A,4TMS,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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4679.8	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #13	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(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4775.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #14	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4686.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #15	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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4776.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #16	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4739.0	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #17	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4774.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #18	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4842.9	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #19	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4754.7	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4783.8	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #20	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4763.0	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)C=C1O	4843.9	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4747.8	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O[Si](C)(C)C	4855.2	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #24	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4750.5	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #25	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	4852.8	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #26	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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4760.0	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #27	C[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C)C(=O)O)=CC=C1O	4844.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #28	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)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	4753.6	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #29	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4756.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)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[Si](C)(C)C)C=C1O	4741.9	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #30	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)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[Si](C)(C)C	4829.9	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4760.5	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4862.2	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #33	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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4768.6	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #34	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4765.0	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4855.8	Semi standard non polar	33892256
Melitric acid A,4TMS,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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4813.7	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4803.1	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4697.5	Semi standard non polar	33892256
Melitric acid A,4TMS,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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4788.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #8	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4704.7	Semi standard non polar	33892256
Melitric acid A,4TMS,isomer #9	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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4790.2	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O)=C1	4793.7	Semi standard non polar	33892256
Melitric acid A,5TMS,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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4711.5	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #11	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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4690.2	Semi standard non polar	33892256
Melitric acid A,5TMS,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/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4787.9	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #13	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4683.9	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #14	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4694.8	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4772.9	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4767.8	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #17	C[Si](C)(C)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/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	4857.4	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4780.9	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #19	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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4776.9	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)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[Si](C)(C)C)C=C1O	4685.9	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #20	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)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[Si](C)(C)C	4775.5	Semi standard non polar	33892256
Melitric 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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4788.8	Semi standard non polar	33892256
Melitric acid A,5TMS,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(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4779.6	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)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[Si](C)(C)C)C=C1O	4697.3	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #5	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(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4784.8	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)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[Si](C)(C)C)C=C1O[Si](C)(C)C	4748.8	Semi standard non polar	33892256
Melitric acid A,5TMS,isomer #7	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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4708.6	Semi standard non polar	33892256
Melitric acid A,5TMS,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(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C)=C1	4800.2	Semi standard non polar	33892256
Melitric acid A,5TMS,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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4699.9	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	5450.9	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)=CC=C1O	5448.4	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O	5463.4	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5546.1	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)=CC=C1O	5471.9	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	5461.3	Semi standard non polar	33892256
Melitric acid A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5436.6	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	5539.1	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	5595.3	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5548.4	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	5600.9	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C(O)=C2)C(=O)O)C=C1O	5605.2	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5500.9	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5624.3	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5611.6	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	5618.3	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5606.2	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #19	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5505.4	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	5516.3	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5566.2	Semi standard non polar	33892256
Melitric acid A,2TBDMS,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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5490.6	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	5524.7	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C(O)=C1	5533.3	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5522.0	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #6	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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	5621.5	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)C=C1O	5570.8	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C=C2O)C(=O)O)=CC=C1O	5574.6	Semi standard non polar	33892256
Melitric acid A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5485.2	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O)=C1	5619.2	Semi standard non polar	33892256
Melitric 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/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)C(O)=C1	5622.2	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #11	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5554.0	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #12	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(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	5646.9	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #13	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5562.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #14	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(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	5649.6	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5676.5	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/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)C=C2O)C(=O)O)C=C1O	5698.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5699.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #18	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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5591.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=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)C(O)=C2)C(=O)O)=CC=C1O	5677.9	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	5692.9	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/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)C=C2O)C(=O)O)=CC=C1O	5681.9	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	5685.5	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #22	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/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5591.7	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)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	5609.7	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5631.7	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)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/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O	5687.1	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC=C(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	5744.1	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #27	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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5636.2	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=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)C(O)=C2)C(=O)O)C=C1O	5719.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #29	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/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5632.3	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C(O)=C1	5689.8	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5729.4	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5653.5	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #32	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5639.3	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=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	5698.2	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #34	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/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5647.4	Semi standard non polar	33892256
Melitric 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[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5615.7	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/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)C=C1O	5577.3	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #5	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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	5665.6	Semi standard non polar	33892256
Melitric 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/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C(O)=C1	5657.2	Semi standard non polar	33892256
Melitric 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(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C(O)=C1	5655.2	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/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)C=C1O	5545.4	Semi standard non polar	33892256
Melitric acid A,3TBDMS,isomer #9	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(=C\C2=CC=C(O)C(O)=C2)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	5635.3	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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric 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 - Melitric acid A 10V, Positive-QTOF	splash10-00di-0814090000-0b9c416f5f375ce0768e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 20V, Positive-QTOF	splash10-007p-0913120000-c1156d27f006c6d6094d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 40V, Positive-QTOF	splash10-00di-0901100000-81a24672e942d7fe265d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 10V, Negative-QTOF	splash10-0550-0807390000-b518f8807bedf1a68316	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 20V, Negative-QTOF	splash10-0bvr-0908110000-73c5dc282f2c7a29e168	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 40V, Negative-QTOF	splash10-004i-0902000000-57e80b7847e3105e0432	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 10V, Negative-QTOF	splash10-000g-0102920000-da89bf821923cd2dd39d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 20V, Negative-QTOF	splash10-000i-0906320000-4302fefb3533831e48cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 40V, Negative-QTOF	splash10-0002-0934300000-e23d575c114ac2e9d29d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 10V, Positive-QTOF	splash10-006x-0209240000-2479d0b933791de31474	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 20V, Positive-QTOF	splash10-0002-0935000000-fbec4cccb2211b4755f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid A 40V, Positive-QTOF	splash10-000b-0910000000-0c37997a48f962c713b0	2021-09-24	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

FDB020479

KNApSAcK ID

C00039745

Chemspider ID

8635292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10459878

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885411

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 Melitric acid A (HMDB0040681)

MOL for HMDB0040681 (Melitric acid A)

3D MOL for HMDB0040681 (Melitric acid A)

3D SDF for HMDB0040681 (Melitric acid A)

3D-SDF for HMDB0040681 (Melitric acid A)

PDB for HMDB0040681 (Melitric acid A)

3D PDB for HMDB0040681 (Melitric acid A)

SMILES for HMDB0040681 (Melitric acid A)

INCHI for HMDB0040681 (Melitric acid A)

Structure for HMDB0040681 (Melitric acid A)

3D Structure for HMDB0040681 (Melitric acid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra