Hmdb loader
Survey

Showing metabocard for Melitric acid A (HMDB0040681)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:15:16 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040681
Secondary Accession Numbers
  • HMDB40681
Metabolite Identification
Common NameMelitric acid A
DescriptionMelitric 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
Data?1563863576
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040681 (Melitric acid A)


  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
Download

3D MOL for HMDB0040681 (Melitric acid A)

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
Download

3D SDF for HMDB0040681 (Melitric acid A)


  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

$$$$
Download

3D-SDF for HMDB0040681 (Melitric acid A)

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
Download

PDB for HMDB0040681 (Melitric acid A)

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
Download

3D PDB for HMDB0040681 (Melitric acid A)

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
Download

SMILES for HMDB0040681 (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
Download

INCHI for HMDB0040681 (Melitric acid A)

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-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Melitrate aGenerator
Schizotenuin eHMDB
(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-enoateGenerator
Chemical FormulaC27H22O12
Average Molecular Weight538.4564
Monoisotopic Molecular Weight538.111126168
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 Number153765-45-8
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 KeyMZSGWZGPESCJAN-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point135 - 138 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility28.22 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.006 g/LALOGPS
logP4.02ALOGPS
logP4.15ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity136.16 m³·mol⁻¹ChemAxon
Polarizability51.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+215.97830932474
DeepCCS[M-H]-214.01330932474
DeepCCS[M-2H]-247.25230932474
DeepCCS[M+Na]+221.83930932474
AllCCS[M+H]+220.132859911
AllCCS[M+H-H2O]+218.632859911
AllCCS[M+NH4]+221.632859911
AllCCS[M+Na]+222.032859911
AllCCS[M-H]-213.832859911
AllCCS[M+Na-2H]-214.632859911
AllCCS[M+HCOO]-215.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Melitric acid AOC(=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=C18665.9Standard polar33892256
Melitric acid AOC(=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=C14701.9Standard non polar33892256
Melitric acid AOC(=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=C15134.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melitric acid A,1TMS,isomer #1C[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)=C15128.3Semi standard non polar33892256
Melitric acid A,1TMS,isomer #2C[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=C1O5159.4Semi standard non polar33892256
Melitric acid A,1TMS,isomer #3C[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=C1O5161.2Semi standard non polar33892256
Melitric acid A,1TMS,isomer #4C[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)O5254.2Semi standard non polar33892256
Melitric acid A,1TMS,isomer #5C[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=C1O5182.8Semi standard non polar33892256
Melitric acid A,1TMS,isomer #6C[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=C1O5168.1Semi standard non polar33892256
Melitric acid A,1TMS,isomer #7C[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=C1O5114.3Semi standard non polar33892256
Melitric acid A,2TMS,isomer #1C[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)=C14937.4Semi standard non polar33892256
Melitric acid A,2TMS,isomer #10C[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=C1O5031.5Semi standard non polar33892256
Melitric acid A,2TMS,isomer #11C[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)C4991.2Semi standard non polar33892256
Melitric acid A,2TMS,isomer #12C[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=C1O4975.7Semi standard non polar33892256
Melitric acid A,2TMS,isomer #13C[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=C1O4978.7Semi standard non polar33892256
Melitric acid A,2TMS,isomer #14C[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=C1O4920.8Semi standard non polar33892256
Melitric acid A,2TMS,isomer #15C[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=C1O5039.9Semi standard non polar33892256
Melitric acid A,2TMS,isomer #16C[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=C1O5043.3Semi standard non polar33892256
Melitric acid A,2TMS,isomer #17C[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=C1O5052.0Semi standard non polar33892256
Melitric acid A,2TMS,isomer #18C[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)C5059.5Semi standard non polar33892256
Melitric acid A,2TMS,isomer #19C[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=C1O4933.9Semi standard non polar33892256
Melitric acid A,2TMS,isomer #2C[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)=C14924.4Semi standard non polar33892256
Melitric acid A,2TMS,isomer #20C[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)C5017.9Semi standard non polar33892256
Melitric acid A,2TMS,isomer #21C[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=C1O4922.0Semi standard non polar33892256
Melitric acid A,2TMS,isomer #3C[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)=C14933.2Semi standard non polar33892256
Melitric acid A,2TMS,isomer #4C[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)=C14945.2Semi standard non polar33892256
Melitric acid A,2TMS,isomer #5C[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=C1O4941.8Semi standard non polar33892256
Melitric acid A,2TMS,isomer #6C[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)=C15046.6Semi standard non polar33892256
Melitric acid A,2TMS,isomer #7C[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=C1O4964.4Semi standard non polar33892256
Melitric acid A,2TMS,isomer #8C[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=C1O4965.4Semi standard non polar33892256
Melitric acid A,2TMS,isomer #9C[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=C1O4909.7Semi standard non polar33892256
Melitric acid A,3TMS,isomer #1C[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)=C14835.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #10C[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)=C14862.1Semi standard non polar33892256
Melitric acid A,3TMS,isomer #11C[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=C1O4787.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #12C[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)=C14863.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #13C[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=C1O4796.9Semi standard non polar33892256
Melitric acid A,3TMS,isomer #14C[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)=C14874.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #15C[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)C4899.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #16C[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=C1O4868.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #17C[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=C1O4874.6Semi standard non polar33892256
Melitric acid A,3TMS,isomer #18C[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=C1O4763.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #19C[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=C1O4875.2Semi standard non polar33892256
Melitric acid A,3TMS,isomer #2C[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)=C14836.2Semi standard non polar33892256
Melitric acid A,3TMS,isomer #20C[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=C1O4872.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #21C[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=C1O4883.0Semi standard non polar33892256
Melitric acid A,3TMS,isomer #22C[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=C1O4775.9Semi standard non polar33892256
Melitric acid A,3TMS,isomer #23C[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=C1O4839.9Semi standard non polar33892256
Melitric acid A,3TMS,isomer #24C[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)C4849.7Semi standard non polar33892256
Melitric acid A,3TMS,isomer #25C[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)O4922.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #26C[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=C1O4886.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #27C[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=C1O4777.1Semi standard non polar33892256
Melitric acid A,3TMS,isomer #28C[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=C1O4881.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #29C[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=C1O4789.0Semi standard non polar33892256
Melitric acid A,3TMS,isomer #3C[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)=C14830.4Semi standard non polar33892256
Melitric acid A,3TMS,isomer #30C[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=C1O4895.6Semi standard non polar33892256
Melitric acid A,3TMS,isomer #31C[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)C4858.1Semi standard non polar33892256
Melitric acid A,3TMS,isomer #32C[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)C4864.2Semi standard non polar33892256
Melitric acid A,3TMS,isomer #33C[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)O4947.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #34C[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)C4873.5Semi standard non polar33892256
Melitric acid A,3TMS,isomer #35C[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=C1O4866.2Semi standard non polar33892256
Melitric acid A,3TMS,isomer #4C[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=C1O4782.1Semi standard non polar33892256
Melitric acid A,3TMS,isomer #5C[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)=C14857.8Semi standard non polar33892256
Melitric acid A,3TMS,isomer #6C[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)=C14821.8Semi standard non polar33892256
Melitric acid A,3TMS,isomer #7C[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)=C14818.7Semi standard non polar33892256
Melitric acid A,3TMS,isomer #8C[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=C1O4770.6Semi standard non polar33892256
Melitric acid A,3TMS,isomer #9C[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)=C14852.0Semi standard non polar33892256
Melitric acid A,4TMS,isomer #1C[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)=C14781.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #10C[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)C4748.2Semi standard non polar33892256
Melitric acid A,4TMS,isomer #11C[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)=C14788.5Semi standard non polar33892256
Melitric acid A,4TMS,isomer #12C[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=C1O4679.8Semi standard non polar33892256
Melitric acid A,4TMS,isomer #13C[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)=C14775.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #14C[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=C1O4686.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #15C[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)=C14776.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #16C[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)C4739.0Semi standard non polar33892256
Melitric acid A,4TMS,isomer #17C[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=C1O4774.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #18C[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)=C14842.9Semi standard non polar33892256
Melitric acid A,4TMS,isomer #19C[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)C4754.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #2C[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)=C14783.8Semi standard non polar33892256
Melitric acid A,4TMS,isomer #20C[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)C4763.0Semi standard non polar33892256
Melitric acid A,4TMS,isomer #21C[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=C1O4843.9Semi standard non polar33892256
Melitric acid A,4TMS,isomer #22C[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=C1O4747.8Semi standard non polar33892256
Melitric acid A,4TMS,isomer #23C[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)C4855.2Semi standard non polar33892256
Melitric acid A,4TMS,isomer #24C[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)C4750.5Semi standard non polar33892256
Melitric acid A,4TMS,isomer #25C[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=C1O4852.8Semi standard non polar33892256
Melitric acid A,4TMS,isomer #26C[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=C1O4760.0Semi standard non polar33892256
Melitric acid A,4TMS,isomer #27C[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=C1O4844.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #28C[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=C1O4753.6Semi standard non polar33892256
Melitric acid A,4TMS,isomer #29C[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)C4756.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #3C[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=C1O4741.9Semi standard non polar33892256
Melitric acid A,4TMS,isomer #30C[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)C4829.9Semi standard non polar33892256
Melitric acid A,4TMS,isomer #31C[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)C4760.5Semi standard non polar33892256
Melitric acid A,4TMS,isomer #32C[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=C1O4862.2Semi standard non polar33892256
Melitric acid A,4TMS,isomer #33C[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=C1O4768.6Semi standard non polar33892256
Melitric acid A,4TMS,isomer #34C[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)C4765.0Semi standard non polar33892256
Melitric acid A,4TMS,isomer #35C[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)C4855.8Semi standard non polar33892256
Melitric acid A,4TMS,isomer #4C[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)=C14813.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #5C[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)=C14803.1Semi standard non polar33892256
Melitric acid A,4TMS,isomer #6C[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=C1O4697.5Semi standard non polar33892256
Melitric acid A,4TMS,isomer #7C[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)=C14788.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #8C[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=C1O4704.7Semi standard non polar33892256
Melitric acid A,4TMS,isomer #9C[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)=C14790.2Semi standard non polar33892256
Melitric acid A,5TMS,isomer #1C[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)=C14793.7Semi standard non polar33892256
Melitric acid A,5TMS,isomer #10C[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)C4711.5Semi standard non polar33892256
Melitric acid A,5TMS,isomer #11C[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=C1O4690.2Semi standard non polar33892256
Melitric acid A,5TMS,isomer #12C[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)=C14787.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #13C[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)C4683.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #14C[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)C4694.8Semi standard non polar33892256
Melitric acid A,5TMS,isomer #15C[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)C4772.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #16C[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)C4767.8Semi standard non polar33892256
Melitric acid A,5TMS,isomer #17C[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)O4857.4Semi standard non polar33892256
Melitric acid A,5TMS,isomer #18C[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=C1O4780.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #19C[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)C4776.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #2C[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=C1O4685.9Semi standard non polar33892256
Melitric acid A,5TMS,isomer #20C[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)C4775.5Semi standard non polar33892256
Melitric acid A,5TMS,isomer #21C[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)C4788.8Semi standard non polar33892256
Melitric acid A,5TMS,isomer #3C[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)=C14779.6Semi standard non polar33892256
Melitric acid A,5TMS,isomer #4C[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=C1O4697.3Semi standard non polar33892256
Melitric acid A,5TMS,isomer #5C[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)=C14784.8Semi standard non polar33892256
Melitric acid A,5TMS,isomer #6C[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)C4748.8Semi standard non polar33892256
Melitric acid A,5TMS,isomer #7C[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=C1O4708.6Semi standard non polar33892256
Melitric acid A,5TMS,isomer #8C[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)=C14800.2Semi standard non polar33892256
Melitric acid A,5TMS,isomer #9C[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)C4699.9Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #1CC(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)=C15450.9Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #2CC(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=C1O5448.4Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #3CC(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=C1O5463.4Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #4CC(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)O5546.1Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #5CC(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=C1O5471.9Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #6CC(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=C1O5461.3Semi standard non polar33892256
Melitric acid A,1TBDMS,isomer #7CC(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=C1O5436.6Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #1CC(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)=C15539.1Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #10CC(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=C1O5595.3Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #11CC(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)C5548.4Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #12CC(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=C1O5600.9Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #13CC(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=C1O5605.2Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #14CC(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=C1O5500.9Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #15CC(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=C1O5624.3Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #16CC(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=C1O5611.6Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #17CC(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=C1O5618.3Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #18CC(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)C5606.2Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #19CC(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=C1O5505.4Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #2CC(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)=C15516.3Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #20CC(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)C5566.2Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #21CC(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=C1O5490.6Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #3CC(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)=C15524.7Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #4CC(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)=C15533.3Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #5CC(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=C1O5522.0Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #6CC(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)=C15621.5Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #7CC(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=C1O5570.8Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #8CC(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=C1O5574.6Semi standard non polar33892256
Melitric acid A,2TBDMS,isomer #9CC(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=C1O5485.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #1CC(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)=C15619.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #10CC(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)=C15622.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #11CC(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=C1O5554.0Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #12CC(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)=C15646.9Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #13CC(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=C1O5562.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #14CC(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)=C15649.6Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #15CC(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)C5676.5Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #16CC(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=C1O5698.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #17CC(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=C1O5699.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #18CC(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=C1O5591.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #19CC(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=C1O5677.9Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #2CC(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)=C15692.9Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #20CC(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=C1O5681.9Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #21CC(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=C1O5685.5Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #22CC(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=C1O5591.7Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #23CC(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=C1O5609.7Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #24CC(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)C5631.7Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #25CC(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)O5687.1Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #26CC(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=C1O5744.1Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #27CC(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=C1O5636.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #28CC(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=C1O5719.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #29CC(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=C1O5632.3Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #3CC(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)=C15689.8Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #30CC(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=C1O5729.4Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #31CC(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)C5653.5Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #32CC(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)C5639.3Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #33CC(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)O5698.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #34CC(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)C5647.4Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #35CC(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=C1O5615.7Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #4CC(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=C1O5577.3Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #5CC(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)=C15665.6Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #6CC(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)=C15657.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #7CC(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)=C15655.2Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #8CC(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=C1O5545.4Semi standard non polar33892256
Melitric acid A,3TBDMS,isomer #9CC(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)=C15635.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1509100000-b71d18f989b21bfb8f752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9607001000-3c9887601c1d66cdd68c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melitric acid A GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 10V, Positive-QTOFsplash10-00di-0814090000-0b9c416f5f375ce0768e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 20V, Positive-QTOFsplash10-007p-0913120000-c1156d27f006c6d6094d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 40V, Positive-QTOFsplash10-00di-0901100000-81a24672e942d7fe265d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 10V, Negative-QTOFsplash10-0550-0807390000-b518f8807bedf1a683162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 20V, Negative-QTOFsplash10-0bvr-0908110000-73c5dc282f2c7a29e1682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 40V, Negative-QTOFsplash10-004i-0902000000-57e80b7847e3105e04322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 10V, Negative-QTOFsplash10-000g-0102920000-da89bf821923cd2dd39d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 20V, Negative-QTOFsplash10-000i-0906320000-4302fefb3533831e48cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 40V, Negative-QTOFsplash10-0002-0934300000-e23d575c114ac2e9d29d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 10V, Positive-QTOFsplash10-006x-0209240000-2479d0b933791de314742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 20V, Positive-QTOFsplash10-0002-0935000000-fbec4cccb2211b4755f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melitric acid A 40V, Positive-QTOFsplash10-000b-0910000000-0c37997a48f962c713b02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020479
KNApSAcK IDC00039745
Chemspider ID8635292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10459878
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1885411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .