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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:28:35 UTC

Update Date

2021-09-26 23:04:06 UTC

HMDB ID

HMDB0251847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyroglu-Glu-Asp-Ser-GlyOH

Description

4-{[2-carboxy-1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-hydroxyethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}butanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 4-{[2-carboxy-1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-hydroxyethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyroglu-glu-asp-ser-glyoh is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyroglu-Glu-Asp-Ser-GlyOH is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112111282D          

 36 36  0  0  0  0            999 V2000
    1.3804    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -1.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0251847
     RDKit          3D
Pyroglu-Glu-Asp-Ser-GlyOH
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.0462   -4.5556    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -3.8260    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.3053    1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -3.5913   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -2.6779    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -2.4700   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.8295   -2.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.9540   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -0.6132   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.3883   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.3921   -4.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.6300   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212    1.4286   -4.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.0094   -5.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    0.5177   -3.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.8015   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.9167   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.0959    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6117    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.1377    3.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.0238    3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.5014    4.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.4410    1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.6803    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.9397    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.5086    1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.3909    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.6656    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.5822    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.8005    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.4523    3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    2.5714    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.9967    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.7651    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    3.9519    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    4.2804    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -3.7963    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -3.1980   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -4.5825   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7779    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -3.2789    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -3.5337   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0450   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.1919   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.2316   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.7014   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    2.5695   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.6834   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.5622   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.8653    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.5739    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8356    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.9841    3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.8036    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.7550    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.9020    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    3.1744    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    2.4592    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    3.5007   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    2.8381    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    3.6074    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    2.1448    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    3.7256    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
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 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 15 10  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
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 12 48  1  0
 15 49  1  0
 18 50  1  0
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 20 52  1  0
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 28 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 36 63  1  0
M  END


  Mrv1652309112111282D          

 36 36  0  0  0  0            999 V2000
    1.3804    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -1.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251847

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O12/c25-7-11(16(33)20-6-15(31)32)24-19(36)10(5-14(29)30)23-18(35)9(2-4-13(27)28)22-17(34)8-1-3-12(26)21-8/h8-11,25H,1-7H2,(H,20,33)(H,21,26)(H,22,34)(H,23,35)(H,24,36)(H,27,28)(H,29,30)(H,31,32)

> <INCHI_KEY>
HJOWVYBCMAYCGY-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O12

> <MOLECULAR_WEIGHT>
517.448

> <EXACT_MASS>
517.165621329

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.278818215571576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-carboxy-1-({1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-4-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-5.646382515666666

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.799097727683746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2860041593058984

> <JCHEM_POLAR_SURFACE_AREA>
277.63

> <JCHEM_REFRACTIVITY>
111.15299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-carboxy-1-{[1-(carboxymethylcarbamoyl)-2-hydroxyethyl]carbamoyl}ethyl)carbamoyl]-4-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251847
     RDKit          3D
Pyroglu-Glu-Asp-Ser-GlyOH
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.0462   -4.5556    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -3.8260    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.3053    1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -3.5913   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -2.6779    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -2.4700   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.8295   -2.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.9540   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -0.6132   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.3883   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.3921   -4.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.6300   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212    1.4286   -4.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.0094   -5.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    0.5177   -3.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.8015   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.9167   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.0959    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6117    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.1377    3.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.0238    3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.5014    4.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.4410    1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.6803    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.9397    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.5086    1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.3909    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.6656    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.5822    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.8005    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.4523    3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    2.5714    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.9967    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.7651    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    3.9519    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    4.2804    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -3.7963    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -3.1980   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -4.5825   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7779    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -3.2789    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -3.5337   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0450   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.1919   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.2316   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.7014   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    2.5695   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.6834   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.5622   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.8653    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.5739    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8356    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.9841    3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.8036    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.7550    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.9020    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    3.1744    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    2.4592    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    3.5007   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    2.8381    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    3.6074    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    2.1448    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    3.7256    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 15 10  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 36 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.577   2.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.737   3.785   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.705   4.982   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.305   6.469   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.143   4.432   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.064   2.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.262   1.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.022   0.404   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.699   2.479   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.897   1.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.657  -0.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.980  -2.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.543  -2.638   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.178  -3.053   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.334   2.064   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.573   3.585   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      10.531   1.096   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.969   1.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.208   3.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.645   3.723   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.885   5.245   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.843   2.755   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.166   0.681   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.927  -0.840   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      14.604   1.234   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.801   0.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.562  -1.255   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.759  -2.223   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.238   0.819   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.478   2.341   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      18.436  -0.149   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      19.873   0.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.071  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.508  -0.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.832  -2.085   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0251847
HETATM    1  O1  UNL     1      -6.046  -4.556   0.042  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.112  -3.826   0.470  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.199  -3.305   1.731  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.971  -3.591  -0.454  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.944  -2.678   0.201  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.827  -2.470  -0.768  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.204  -1.829  -2.010  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.290  -0.954  -2.202  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.070  -0.613  -1.296  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.540  -0.388  -3.550  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.376   0.392  -4.067  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.938   1.630  -4.724  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.421   1.429  -4.636  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.235   2.009  -5.407  1.00  0.00           O  
HETATM   15  N2  UNL     1      -4.642   0.518  -3.578  1.00  0.00           N  
HETATM   16  C10 UNL     1      -0.668  -1.801  -0.146  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.113  -0.917  -0.844  1.00  0.00           O  
HETATM   18  N3  UNL     1      -0.189  -2.096   1.129  1.00  0.00           N  
HETATM   19  C11 UNL     1       0.891  -1.612   1.903  1.00  0.00           C  
HETATM   20  C12 UNL     1       0.530  -1.138   3.288  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.463  -0.024   3.206  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.920   0.501   4.229  1.00  0.00           O  
HETATM   23  O7  UNL     1      -0.888   0.441   1.958  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.799  -0.680   1.178  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.160  -0.940   0.008  1.00  0.00           O  
HETATM   26  N4  UNL     1       2.283   0.509   1.775  1.00  0.00           N  
HETATM   27  C15 UNL     1       3.186   1.391   1.060  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.397   2.666   0.767  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.185   3.582   0.068  1.00  0.00           O  
HETATM   30  C17 UNL     1       4.329   1.800   1.887  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.352   1.452   3.091  1.00  0.00           O  
HETATM   32  N5  UNL     1       5.399   2.571   1.376  1.00  0.00           N  
HETATM   33  C18 UNL     1       6.521   2.997   2.178  1.00  0.00           C  
HETATM   34  C19 UNL     1       7.467   3.765   1.355  1.00  0.00           C  
HETATM   35  O11 UNL     1       7.224   3.952   0.139  1.00  0.00           O  
HETATM   36  O12 UNL     1       8.615   4.280   1.904  1.00  0.00           O  
HETATM   37  H1  UNL     1      -4.915  -3.796   2.570  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.277  -3.198  -1.411  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.459  -4.582  -0.557  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.434  -1.778   0.534  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.580  -3.279   1.091  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.504  -3.534  -1.106  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.599  -2.045  -2.851  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.768  -1.192  -4.292  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.826  -0.232  -4.821  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.691   0.701  -3.241  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.623   2.569  -4.212  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.689   1.683  -5.801  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.492   0.562  -2.963  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.760  -2.865   1.648  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.545  -2.574   2.071  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.424  -0.836   3.831  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.056  -1.984   3.816  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.825   0.804   1.811  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.989   0.755   2.737  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.519   0.902   0.152  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.166   3.174   1.740  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.437   2.459   0.273  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.957   3.501  -0.898  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.375   2.838   0.372  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.160   3.607   3.062  1.00  0.00           H  
HETATM   62  H26 UNL     1       7.091   2.145   2.618  1.00  0.00           H  
HETATM   63  H27 UNL     1       9.441   3.726   2.108  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   16   42
CONECT    7    8   43
CONECT    8    9    9   10
CONECT   10   11   15   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   14   15
CONECT   15   49
CONECT   16   17   17   18
CONECT   18   19   50
CONECT   19   20   24   51
CONECT   20   21   52   53
CONECT   21   22   22   23
CONECT   23   54
CONECT   24   25   25   26
CONECT   26   27   55
CONECT   27   28   30   56
CONECT   28   29   57   58
CONECT   29   59
CONECT   30   31   31   32
CONECT   32   33   60
CONECT   33   34   61   62
CONECT   34   35   35   36
CONECT   36   63
END

HMDB0251847
     RDKit          3D
Pyroglu-Glu-Asp-Ser-GlyOH
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.0462   -4.5556    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -3.8260    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.3053    1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -3.5913   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -2.6779    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -2.4700   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.8295   -2.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.9540   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -0.6132   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.3883   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.3921   -4.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.6300   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212    1.4286   -4.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.0094   -5.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    0.5177   -3.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.8015   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.9167   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.0959    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6117    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.1377    3.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.0238    3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.5014    4.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.4410    1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.6803    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.9397    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.5086    1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.3909    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.6656    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.5822    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.8005    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.4523    3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    2.5714    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.9967    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.7651    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    3.9519    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    4.2804    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -3.7963    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -3.1980   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -4.5825   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7779    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -3.2789    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -3.5337   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0450   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.1919   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.2316   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.7014   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    2.5695   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.6834   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.5622   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.8653    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.5739    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8356    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.9841    3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.8036    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.7550    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.9020    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    3.1744    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    2.4592    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    3.5007   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    2.8381    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    3.6074    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    2.1448    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    3.7256    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 15 10  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 36 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-{[2-carboxy-1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-hydroxyethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}butanoate	Generator

Chemical Formula

C₁₉H₂₇N₅O₁₂

Average Molecular Weight

517.448

Monoisotopic Molecular Weight

517.165621329

IUPAC Name

4-{[2-carboxy-1-({1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-4-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid

Traditional Name

4-[(2-carboxy-1-{[1-(carboxymethylcarbamoyl)-2-hydroxyethyl]carbamoyl}ethyl)carbamoyl]-4-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid

CAS Registry Number

Not Available

SMILES

OCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C19H27N5O12/c25-7-11(16(33)20-6-15(31)32)24-19(36)10(5-14(29)30)23-18(35)9(2-4-13(27)28)22-17(34)8-1-3-12(26)21-8/h8-11,25H,1-7H2,(H,20,33)(H,21,26)(H,22,34)(H,23,35)(H,24,36)(H,27,28)(H,29,30)(H,31,32)

InChI Key

HJOWVYBCMAYCGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Aspartic acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Organoheterocyclic compound
Carboxylic acid
Azacycle
Organonitrogen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-5.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	277.63 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	111.15 m³·mol⁻¹	ChemAxon
Polarizability	47.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.304	30932474
DeepCCS	[M-H]-	211.908	30932474
DeepCCS	[M-2H]-	244.793	30932474
DeepCCS	[M+Na]+	220.216	30932474
AllCCS	[M+H]+	207.9	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyroglu-Glu-Asp-Ser-GlyOH	OCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(O)=O	5655.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH	OCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(O)=O	2917.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH	OCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(O)=O	4905.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4111.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4067.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6423.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #10	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4157.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #10	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4082.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #10	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	6325.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #100	C[Si](C)(C)OC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4169.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #100	C[Si](C)(C)OC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4104.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #100	C[Si](C)(C)OC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6076.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #101	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4232.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #101	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4170.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #101	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6208.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #102	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4192.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #102	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4185.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #102	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6100.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #103	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4184.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #103	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4151.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #103	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6051.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #104	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4223.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #104	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4140.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #104	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6054.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #105	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4186.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #105	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4154.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #105	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6024.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #106	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4192.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #106	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4131.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #106	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6222.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #107	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4199.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #107	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4111.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #107	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6266.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #108	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4179.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #108	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4102.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #108	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6060.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #109	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4182.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #109	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4123.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #109	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6230.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #11	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4117.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #11	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4099.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #11	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	6181.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #110	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4151.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #110	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4113.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #110	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6026.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #111	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4169.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #111	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4097.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #111	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6070.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #112	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4149.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #112	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4138.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #112	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6105.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #113	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4155.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #113	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4125.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #113	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6147.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #114	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4180.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #114	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4133.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #114	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6120.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #115	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4206.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #115	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4131.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #115	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6289.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #116	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4247.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #116	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4171.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #116	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6195.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #117	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4193.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #117	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4148.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #117	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6039.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #118	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4232.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #118	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4140.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #118	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6036.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #119	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4193.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #119	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4151.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #119	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6020.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #12	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4143.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #12	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4097.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #12	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6344.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #120	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4204.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #120	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4179.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #120	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6095.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #121	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4254.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #121	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4166.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #121	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6214.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #122	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4204.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #122	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4179.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #122	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6105.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #123	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4201.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #123	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4146.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #123	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6028.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #124	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4224.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #124	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4136.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #124	C[Si](C)(C)OC(=O)CN(C(=O)C(CO)NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6068.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #125	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4196.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #125	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4152.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #125	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6028.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #126	C[Si](C)(C)N(CC(=O)O)C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4237.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #126	C[Si](C)(C)N(CC(=O)O)C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4192.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #126	C[Si](C)(C)N(CC(=O)O)C(=O)C(CO)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6022.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #13	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4138.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #13	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4072.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #13	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	6114.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #14	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4157.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #14	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4088.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #14	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6302.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #15	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4167.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #15	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4107.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #15	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6165.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #16	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4213.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #16	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4100.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #16	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6342.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #17	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4166.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #17	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4097.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #17	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6357.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #18	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4145.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #18	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4088.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #18	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6299.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #19	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4128.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #19	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4104.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #19	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6158.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4098.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4058.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6448.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #20	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4173.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #20	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4084.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #20	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6335.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #21	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4129.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #21	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4102.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #21	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6183.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #22	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4136.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #22	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4099.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #22	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6373.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #23	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4149.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #23	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4073.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #23	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6113.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #24	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4157.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #24	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4085.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #24	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6326.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #25	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4156.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #25	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4105.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #25	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6182.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #26	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4266.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #26	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4139.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #26	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6299.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #27	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4240.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #27	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4127.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #27	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6249.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #28	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4216.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #28	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4139.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #28	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6132.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #29	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4232.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #29	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4117.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #29	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6289.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4129.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4055.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6407.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #30	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4175.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #30	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4134.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #30	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6165.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #31	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4163.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #31	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4105.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #31	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6091.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #32	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4189.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #32	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4104.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #32	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	6100.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #33	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4233.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #33	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4128.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #33	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6261.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #34	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4185.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #34	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4143.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #34	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6136.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #35	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4195.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #35	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4107.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #35	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6072.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #36	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4227.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #36	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4094.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #36	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6351.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #37	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4169.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #37	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4094.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #37	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6355.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #38	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4147.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #38	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4087.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #38	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6301.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #39	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4132.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #39	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4101.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #39	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6167.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4118.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4077.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6236.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #40	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4178.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #40	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4085.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #40	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6319.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #41	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4134.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #41	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4098.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #41	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6175.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #42	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4142.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #42	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4096.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #42	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6364.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #43	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4142.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #43	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4075.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #43	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6106.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #44	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4149.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #44	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4086.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #44	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6318.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #45	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4155.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #45	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4104.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #45	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6182.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #46	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4272.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #46	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4136.7	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #46	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6296.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #47	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4244.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #47	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4126.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #47	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6247.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #48	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4230.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #48	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4134.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #48	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6137.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #49	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4240.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #49	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4118.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #49	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6277.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4137.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4065.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6454.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #50	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4186.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #50	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4129.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #50	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6161.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #51	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4172.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #51	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4104.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #51	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6090.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #52	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4200.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #52	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4104.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #52	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	6083.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #53	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4237.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #53	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4130.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #53	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6243.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #54	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4196.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #54	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4138.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #54	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6126.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #55	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4196.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #55	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4110.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #55	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6063.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #56	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4275.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #56	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4137.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #56	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6309.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #57	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4249.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #57	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4121.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #57	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6256.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #58	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4223.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #58	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4132.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #58	C[Si](C)(C)OCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6139.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #59	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4243.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #59	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4123.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #59	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6268.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #6	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4215.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #6	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4100.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #6	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6341.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #60	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4179.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #60	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4135.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #60	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6144.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #61	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4168.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #61	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4104.7	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #61	C[Si](C)(C)OCC(C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6069.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #62	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4203.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #62	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4104.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #62	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	6094.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #63	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4231.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #63	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4126.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #63	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6278.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #64	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4179.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #64	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4139.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #64	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6152.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #65	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4185.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #65	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4106.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #65	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6086.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #66	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4304.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #66	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4163.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #66	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6221.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #67	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4245.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #67	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4176.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #67	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6113.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #68	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4239.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #68	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4143.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #68	C[Si](C)(C)OCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6045.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #69	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4223.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #69	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4139.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #69	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6082.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #7	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4163.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #7	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4088.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #7	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6375.6	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #70	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4243.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #70	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4148.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #70	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	6048.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #71	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4137.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #71	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4081.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #71	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6298.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #72	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4096.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #72	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4093.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #72	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6253.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #73	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4136.8	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #73	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4071.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #73	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6312.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #74	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4122.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #74	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4074.7	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #74	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6076.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #75	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4091.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #75	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4098.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #75	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	6154.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #76	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4093.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #76	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4108.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #76	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	6118.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #77	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4136.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #77	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4093.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #77	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6174.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #78	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4117.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #78	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4095.9	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #78	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6314.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #79	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4117.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #79	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4080.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #79	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6367.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #8	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4132.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #8	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4084.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #8	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6323.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #80	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4157.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #80	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4093.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #80	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6322.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #81	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4170.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #81	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4123.1	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #81	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6242.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #82	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4197.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #82	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4113.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #82	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6250.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #83	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4157.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #83	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4101.7	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #83	C[Si](C)(C)OC(=O)CCC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6066.3	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #84	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4170.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #84	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4130.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #84	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6223.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #85	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4142.2	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #85	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4112.7	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #85	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6049.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #86	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4178.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #86	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4099.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #86	C[Si](C)(C)OC(=O)CCC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6057.0	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #87	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4140.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #87	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4137.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #87	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6127.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #88	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4156.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #88	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4129.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #88	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6131.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #89	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4170.9	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #89	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4141.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #89	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6113.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #9	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4123.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #9	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4100.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #9	C[Si](C)(C)OCC(C(=O)NCC(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6188.8	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #90	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4192.3	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #90	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4133.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #90	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6280.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #91	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4195.7	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #91	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4133.0	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #91	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6292.9	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #92	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4194.5	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #92	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	4111.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #92	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	6285.7	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #93	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4143.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #93	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4129.3	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #93	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	6158.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #94	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4170.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #94	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4096.6	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #94	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6080.4	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #95	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4179.4	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #95	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4126.4	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #95	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6232.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #96	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4165.6	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #96	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4139.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #96	C[Si](C)(C)OC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N(C(CO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6114.2	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #97	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4187.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #97	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4131.2	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #97	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6233.5	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #98	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4142.1	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #98	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4143.5	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #98	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6109.1	Standard polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #99	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4147.0	Semi standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #99	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4115.8	Standard non polar	33892256
Pyroglu-Glu-Asp-Ser-GlyOH,5TMS,isomer #99	C[Si](C)(C)OC(=O)CNC(=O)C(CO)N(C(=O)C(CC(=O)O[Si](C)(C)C)NC(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6027.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 10V, Positive-QTOF	splash10-0uxr-3667790000-af8dcd7357287334df85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 20V, Positive-QTOF	splash10-03e9-2389000000-bac86b8fe3e753ca620f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 40V, Positive-QTOF	splash10-02ai-9653000000-81a1bd325ddd74f713f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 10V, Negative-QTOF	splash10-0fr2-0005900000-a0fdce3fcb61cd05318e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 20V, Negative-QTOF	splash10-0uk9-4219800000-25a84b99f57bc1bfb973	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglu-Glu-Asp-Ser-GlyOH 40V, Negative-QTOF	splash10-0ftf-6935100000-49559e4508c1241cf99a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15702490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21734643

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pyroglu-Glu-Asp-Ser-GlyOH (HMDB0251847)

MOL for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

3D MOL for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

3D SDF for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

3D-SDF for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

PDB for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

3D PDB for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

SMILES for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

INCHI for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

Structure for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

3D Structure for HMDB0251847 (Pyroglu-Glu-Asp-Ser-GlyOH)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra