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Showing metabocard for Isomelitric acid A (HMDB0039523)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:00:36 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039523
Secondary Accession Numbers
  • HMDB39523
Metabolite Identification
Common NameIsomelitric acid A
DescriptionIsomelitric acid A, also known as isomelitrate a, belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Isomelitric acid A has been detected, but not quantified in, herbs and spices. This could make isomelitric acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomelitric acid A.
Structure
Data?1563863391
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039523 (Isomelitric acid A)


  Mrv0541 05061311122D          

 39 41  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
 14  1  1  0  0  0  0
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 16  3  1  0  0  0  0
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 21 10  1  0  0  0  0
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 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 12  2  0  0  0  0
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 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 HMDB0039523 (Isomelitric acid A)

HMDB0039523
     RDKit          3D
Isomelitric acid A
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8463    1.7407   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.9433   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.4962   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7991   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3139   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.6521   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.1576   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.3323   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.7815   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.9623   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.1314   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.2226   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -1.8147    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -1.1095    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.0489    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    0.6503    3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.0828    4.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.6826    5.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375   -1.0905    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -1.6237    4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.6549    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9740   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -1.3583   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.3273   -1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2476   -0.3927   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8197   -0.2709    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.5147    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.2099    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0877    1.4318    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6711   -0.2871   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5799    4.2280   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    2.1510   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -2.8997    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.4985    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6952    0.3020    5.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -2.4980    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -2.5710    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -3.9450   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.5610   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.0480   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -1.7713   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.5976   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.5604    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.3246    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.7720    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    1.4700    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.0228   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -1.6601   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 27 37  1  0
 37 38  2  0
 37 39  1  0
 25  5  1  0
 36 29  1  0
 21 14  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
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 18 48  1  0
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 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 HMDB0039523 (Isomelitric acid A)


  Mrv0541 05061311122D          

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

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
HFTLCJIFEZUOCR-JKXXRSRDSA-N

> <FORMULA>
C27H22O12

> <MOLECULAR_WEIGHT>
538.4564

> <EXACT_MASS>
538.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69483456550001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.148596226666665

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2586693610376285

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.57461356941267

> <JCHEM_PKA_STRONGEST_BASIC>
-5.12703904201478

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

> <JCHEM_REFRACTIVITY>
136.16019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039523 (Isomelitric acid A)

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

PDB for HMDB0039523 (Isomelitric 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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7   14                                                       
CONECT    2    5   15                                                       
CONECT    3    6   16                                                       
CONECT    4    8   14                                                       
CONECT    5    2   17                                                       
CONECT    6    3   18                                                       
CONECT    7    1   19                                                       
CONECT    8    4   25                                                       
CONECT    9   15   20                                                       
CONECT   10   16   21                                                       
CONECT   11   14   22                                                       
CONECT   12   15   23                                                       
CONECT   13   16   24                                                       
CONECT   14    1    4   11                                                  
CONECT   15    2    9   12                                                  
CONECT   16    3   10   13                                                  
CONECT   17    5   20   28                                                  
CONECT   18    6   21   29                                                  
CONECT   19    7   22   30                                                  
CONECT   20    9   17   31                                                  
CONECT   21   10   18   32                                                  
CONECT   22   11   19   38                                                  
CONECT   23   12   26   38                                                  
CONECT   24   13   27   39                                                  
CONECT   25    8   33   39                                                  
CONECT   26   23   34   35                                                  
CONECT   27   24   36   37                                                  
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   27                                                            
CONECT   38   22   23                                                       
CONECT   39   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END
Download

3D PDB for HMDB0039523 (Isomelitric acid A)

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

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1
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INCHI for HMDB0039523 (Isomelitric acid A)

InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isomelitrate aGenerator
3'-O-(8''-Z-Caffeoyl)rosmarinic acidHMDB
Isoschizotenuin eHMDB
(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoateGenerator
Chemical FormulaC27H22O12
Average Molecular Weight538.4564
Monoisotopic Molecular Weight538.111126168
IUPAC Name(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Traditional Name(2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
InChI KeyHFTLCJIFEZUOCR-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0062 g/LALOGPS
logP4ALOGPS
logP4.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.57ChemAxon
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
Polarizability50.69 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]+217.20130932474
DeepCCS[M-H]-215.21630932474
DeepCCS[M-2H]-248.45530932474
DeepCCS[M+Na]+223.04630932474
AllCCS[M+H]+220.432859911
AllCCS[M+H-H2O]+218.832859911
AllCCS[M+NH4]+221.832859911
AllCCS[M+Na]+222.232859911
AllCCS[M-H]-213.932859911
AllCCS[M+Na-2H]-214.632859911
AllCCS[M+HCOO]-215.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.81 minutes32390414
Predicted by Siyang on May 30, 202211.3766 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid100.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1632.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid164.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid113.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid134.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid609.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid347.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)449.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid815.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid457.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1274.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid323.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate384.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA285.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water262.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isomelitric acid AOC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C18668.7Standard polar33892256
Isomelitric acid AOC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C14697.6Standard non polar33892256
Isomelitric acid AOC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C15155.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15160.8Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #2C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O5180.7Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O5181.4Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O5200.2Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O5197.0Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #6C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O5148.7Semi standard non polar33892256
Isomelitric acid A,1TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O5249.8Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14952.0Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #10C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4930.0Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #11C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O[Si](C)(C)C5009.0Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #12C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O5028.6Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O4989.3Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O4988.6Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #15C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O4940.1Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #16C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O5041.8Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #17C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O4951.4Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #18C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C5038.2Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O5032.4Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14943.0Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #20C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O4942.7Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #21C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C5049.8Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15039.3Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14957.1Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14960.6Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #6C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4964.9Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #7C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O5020.9Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O4979.3Semi standard non polar33892256
Isomelitric acid A,2TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O4978.7Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14849.0Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14860.1Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #11C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14867.8Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #12C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4898.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #13C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14877.7Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #14C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4794.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #15C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4797.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O4871.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #17C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O4878.1Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #18C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4845.4Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O4916.9Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14853.7Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O4883.2Semi standard non polar33892256
Isomelitric acid A,3TMS,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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4779.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #22C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O4891.6Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #23C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O4884.8Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #24C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4787.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #25C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4850.7Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #26C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O4884.4Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #27C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O4890.7Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #28C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4853.0Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #29C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O4791.6Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14849.8Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #30C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O4899.0Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #31C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O4799.2Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #32C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4867.7Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #33C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O4941.3Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #34C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O4883.6Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #35C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4859.5Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14842.3Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #5C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4783.5Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14847.5Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14839.4Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #8C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14832.6Semi standard non polar33892256
Isomelitric acid A,3TMS,isomer #9C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4774.0Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C14808.7Semi standard non polar33892256
Isomelitric acid A,4TMS,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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4709.7Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14773.5Semi standard non polar33892256
Isomelitric acid A,4TMS,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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14771.7Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #13C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4736.4Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #14C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14804.5Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #15C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4697.2Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #16C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4696.6Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #17C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14835.9Semi standard non polar33892256
Isomelitric acid A,4TMS,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(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4753.1Semi standard non polar33892256
Isomelitric acid A,4TMS,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(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4759.9Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14796.2Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #20C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4783.1Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)C=C1O4838.4Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4747.0Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #23C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O4843.3Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #24C[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C)C(=O)O)=CC=C1O4835.9Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #25C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4750.4Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #26C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4824.5Semi standard non polar33892256
Isomelitric acid A,4TMS,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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4757.6Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #28C[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C4863.8Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #29C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4773.0Semi standard non polar33892256
Isomelitric acid A,4TMS,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(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14793.5Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #30C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4759.0Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4756.7Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #32C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O4852.8Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #33C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4759.1Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #34C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O4781.1Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4849.3Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #4C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4746.7Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14787.1Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14786.1Semi standard non polar33892256
Isomelitric acid A,4TMS,isomer #7C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4745.2Semi standard non polar33892256
Isomelitric acid A,4TMS,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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14815.8Semi standard non polar33892256
Isomelitric acid A,4TMS,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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4711.4Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=C14774.8Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #10C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4720.0Semi standard non polar33892256
Isomelitric acid A,5TMS,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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14781.9Semi standard non polar33892256
Isomelitric acid A,5TMS,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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4680.8Semi standard non polar33892256
Isomelitric acid A,5TMS,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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4688.9Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #14C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4703.8Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4768.9Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4761.9Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #17C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O4848.3Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4769.1Semi standard non polar33892256
Isomelitric acid A,5TMS,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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4765.7Semi standard non polar33892256
Isomelitric acid A,5TMS,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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=C14777.5Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #20C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O4786.3Semi standard non polar33892256
Isomelitric 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(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C4781.4Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4745.8Semi standard non polar33892256
Isomelitric acid A,5TMS,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(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14805.3Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #5C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4696.0Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #6C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)=CC=C1O4702.7Semi standard non polar33892256
Isomelitric acid A,5TMS,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[Si](C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=C14792.9Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #8C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4698.2Semi standard non polar33892256
Isomelitric acid A,5TMS,isomer #9C[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4707.0Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15486.6Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O5459.6Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O5474.1Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O5480.8Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O5476.8Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O5467.7Semi standard non polar33892256
Isomelitric acid A,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O5545.2Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15545.3Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O5487.2Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C5552.9Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)C=C1O5621.9Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O5611.2Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O5609.5Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O5504.2Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O5616.6Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O5506.9Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C5572.5Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O5610.8Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15519.7Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O5497.0Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C5606.5Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15621.9Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C15534.5Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C15537.7Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O5529.3Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O5594.2Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O5577.8Semi standard non polar33892256
Isomelitric acid A,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O5575.8Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15609.3Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C15650.3Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C15650.3Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5678.1Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C15613.2Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O5545.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O5551.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O5701.1Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O5685.9Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C5635.4Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O)C(O)=C1)C(=O)O5689.6Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15668.8Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)C=C1O5688.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,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(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O5585.9Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)=CC=C1O5664.3Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=CC=C2O)C(=O)O)=CC=C1O5674.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O5585.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O5601.7Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C(\OC2=CC(/C=C/C(=O)OC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O5746.2Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O5730.5Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C5658.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O5623.5Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C15681.9Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)O)=C2)C(=O)O)C=C1O5710.1Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC=C1O5622.8Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C5652.2Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O/C(=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O5699.3Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O5608.9Semi standard non polar33892256
Isomelitric 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)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C5644.3Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C15680.0Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O5565.3Semi standard non polar33892256
Isomelitric 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[Si](C)(C)C(C)(C)C)C(O/C(=C\C2=CC=C(O)C(O)=C2)C(=O)O)=C15637.9Semi standard non polar33892256
Isomelitric 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(O/C(=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=C15645.8Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O/C(=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=C15646.1Semi standard non polar33892256
Isomelitric acid A,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O5535.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1509100000-b71d18f989b21bfb8f752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9607001000-3c9887601c1d66cdd68c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric acid A GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomelitric 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 - Isomelitric acid A 10V, Positive-QTOFsplash10-00ds-0616090000-5eb3bfecb8aeb6a6ad832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Positive-QTOFsplash10-007k-0913120000-657cff7dee6a5c006e352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Positive-QTOFsplash10-00gi-0900000000-4ff7a38e6fcd9a544a262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Negative-QTOFsplash10-0550-0906250000-498a8a17c000be74f12a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Negative-QTOFsplash10-0bvr-0917100000-f75bf6a73262e747bf0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Negative-QTOFsplash10-01ta-0902000000-dc615b89f22c8364bf062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Negative-QTOFsplash10-000g-0102920000-c651a15185867cf537c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Negative-QTOFsplash10-000i-0915320000-f85c7a9762fc8a22ed832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Negative-QTOFsplash10-01vk-0944500000-358704dd1df8ccf088652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 10V, Positive-QTOFsplash10-006x-0219240000-1b429edbe3b2aaab3a602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 20V, Positive-QTOFsplash10-0002-0933000000-55f9abdff425d6d5eee22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomelitric acid A 40V, Positive-QTOFsplash10-01ot-0911000000-5fc070c99b4a713728712021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019134
KNApSAcK IDNot Available
Chemspider ID10197108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21582559
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .