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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 21:02:33 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0005775

Secondary Accession Numbers

HMDB05775

Metabolite Identification

Common Name

Tetragastrin

Description

Tetragastrin, also known as CCK-4 or ccris 3246, 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. Tetragastrin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tetragastrin a potential biomarker for the consumption of these foods. Tetragastrin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tetragastrin.

Structure

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


  Mrv0541 02231220292D          

 42 44  0  0  1  0            999 V2000
   18.6700   -9.0007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9011  -11.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4410   -9.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588   -6.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   -7.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3370   -5.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8516   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5429  -10.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5046   -8.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3885  -12.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7740  -14.5898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0171   -7.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6316   -6.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8375  -12.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7991  -10.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0302  -12.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7740  -13.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063   -9.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0939  -11.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933  -13.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -8.1129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2481   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933  -14.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2555  -13.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8628   -9.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2733   -6.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2098   -7.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -13.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223   -5.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -14.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644  -13.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644  -14.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807   -6.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953   -7.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4277   -4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9264   -8.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6840   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0422   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4912   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  2  0  0  0  0
  5 36  1  0  0  0  0
  6 35  2  0  0  0  0
  7 36  2  0  0  0  0
 15  8  1  6  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
  9 22  1  0  0  0  0
 14 10  1  1  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 27 12  1  1  0  0  0
 12 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  2  0  0  0  0
 26 36  1  0  0  0  0
 27 30  1  0  0  0  0
 27 35  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0005775
     RDKit          3D
Tetragastrin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -3.6051   -0.9764   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7975   -1.3376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -2.5731   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6839   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.7781    1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7326    0.2630    1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.2478    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.1201   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    2.3657   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3647    3.0908   -1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    2.2838    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233    1.3896   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    1.6823   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608    0.6298   -2.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373   -0.3216   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -1.5590   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735   -2.3473   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3642    0.1278   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.0858    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.1723    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -0.8825    1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.2819    1.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2242   -0.5793    3.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.0814    3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.8059    3.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.1772    4.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -0.9204    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.8994    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.5465    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -1.2520   -0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5813   -0.4239   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.8372   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9130   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    2.1067   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    3.2221   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    3.1911   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.9650   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4446   -2.4321   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757   -1.4673    1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.1012   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7605   -1.4267   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.2322    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -3.3020   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.3744    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -1.0532   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4519    2.4135   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    3.4569   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    3.3219    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2608    2.6129   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    0.5921   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -1.9298   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -3.3299    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -2.5354    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -0.2903    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.9203    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.8098    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.6537    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0331    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    1.9693    3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.2656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -2.1766   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -0.2658   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.9929   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.0623   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    2.1713   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    4.1831   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    4.0831   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4156   -2.4343   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
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 23 24  1  0
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 25 26  1  0
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 24 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 32 40  1  0
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 20 12  1  0
 39 34  1  0
 20 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  9 52  1  1
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 11 55  1  0
 11 56  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
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 18 61  1  0
 19 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 28 67  1  0
 31 68  1  0
 32 69  1  6
 33 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
M  END


  Mrv0541 02231220292D          

 42 44  0  0  1  0            999 V2000
   18.6700   -9.0007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9011  -11.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4410   -9.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588   -6.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   -7.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3370   -5.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8516   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5429  -10.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5046   -8.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3885  -12.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7740  -14.5898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0171   -7.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6316   -6.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8375  -12.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7991  -10.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0302  -12.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7740  -13.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063   -9.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0939  -11.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933  -13.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -8.1129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2481   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933  -14.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2555  -13.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8628   -9.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2733   -6.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2098   -7.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -13.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223   -5.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -14.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644  -13.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644  -14.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807   -6.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953   -7.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4277   -4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9264   -8.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6840   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0422   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4912   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  2  0  0  0  0
  5 36  1  0  0  0  0
  6 35  2  0  0  0  0
  7 36  2  0  0  0  0
 15  8  1  6  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
  9 22  1  0  0  0  0
 14 10  1  1  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 27 12  1  1  0  0  0
 12 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  2  0  0  0  0
 26 36  1  0  0  0  0
 27 30  1  0  0  0  0
 27 35  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005775

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1

> <INCHI_KEY>
RGYLYUZOGHTBRF-BIHRQFPBSA-N

> <FORMULA>
C29H36N6O6S

> <MOLECULAR_WEIGHT>
596.698

> <EXACT_MASS>
596.241703604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16014590595336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.8388987242496335

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.942413174605838

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6962146778253064

> <JCHEM_PKA_STRONGEST_BASIC>
7.658300195431089

> <JCHEM_POLAR_SURFACE_AREA>
209.5

> <JCHEM_REFRACTIVITY>
157.66029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005775
     RDKit          3D
Tetragastrin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -3.6051   -0.9764   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7975   -1.3376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -2.5731   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6839   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.7781    1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7326    0.2630    1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.2478    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.1201   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    2.3657   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3647    3.0908   -1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    2.2838    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233    1.3896   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    1.6823   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608    0.6298   -2.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373   -0.3216   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -1.5590   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735   -2.3473   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -1.9108    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.6787    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    0.1278   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.0858    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.1723    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -0.8825    1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.2819    1.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2242   -0.5793    3.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.0814    3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.8059    3.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.1772    4.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -0.9204    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.8994    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.5465    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -1.2520   -0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5813   -0.4239   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.8372   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9130   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    2.1067   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    3.2221   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    3.1911   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.9650   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7005    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -2.4321   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757   -1.4673    1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.1012   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0433   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.4267   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.2322    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -3.3020   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.3744    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -1.0532   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -1.4161    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.3232    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    3.1799    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    2.4135   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    3.4569   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    3.3219    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.0881    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    2.6129   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    0.5921   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -1.9298   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -3.3299    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -2.5354    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -0.2903    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.9203    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.8098    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.6537    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0331    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    1.9693    3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.2656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -2.1766   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -0.2658   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.9929   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.0623   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    2.1713   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    4.1831   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    4.0831   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.9546   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -2.9782    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -2.4343   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  1  0
 40 42  2  0
 20 12  1  0
 39 34  1  0
 20 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 28 67  1  0
 31 68  1  0
 32 69  1  6
 33 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      34.851 -16.801   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      33.415 -21.193   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.823 -18.072   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.230 -12.534   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      25.738 -14.633   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.229 -10.118   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.723 -12.852   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      30.880 -20.364   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      30.809 -16.290   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      32.459 -24.121   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      29.445 -27.234   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      31.765 -13.363   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      34.779 -12.728   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      31.430 -22.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.358 -18.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.923 -23.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.445 -24.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.865 -18.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.909 -21.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.988 -25.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.780 -15.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.330 -17.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.988 -26.765   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.344 -25.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.344 -17.119   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.273 -15.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.244 -11.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.258 -13.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.654 -24.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.215 -10.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.654 -27.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.320 -25.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.320 -26.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.694  -9.289   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.751 -11.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.244 -14.316   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.665  -8.143   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.200  -8.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.329 -15.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.143  -6.679   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.679  -7.508   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.650  -6.361   0.000  0.00  0.00           C+0
CONECT    1   25   39                                                       
CONECT    2   19                                                            
CONECT    3   22                                                            
CONECT    4   28                                                            
CONECT    5   36                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   15   19                                                       
CONECT    9   21   22                                                       
CONECT   10   14                                                            
CONECT   11   23   24                                                       
CONECT   12   27   28                                                       
CONECT   13   35                                                            
CONECT   14   10   16   19                                                  
CONECT   15    8   18   22                                                  
CONECT   16   14   17                                                       
CONECT   17   16   20   24                                                  
CONECT   18   15   25                                                       
CONECT   19    2    8   14                                                  
CONECT   20   17   23   29                                                  
CONECT   21    9   26   28                                                  
CONECT   22    3    9   15                                                  
CONECT   23   11   20   31                                                  
CONECT   24   11   17                                                       
CONECT   25    1   18                                                       
CONECT   26   21   36                                                       
CONECT   27   12   30   35                                                  
CONECT   28    4   12   21                                                  
CONECT   29   20   32                                                       
CONECT   30   27   34                                                       
CONECT   31   23   33                                                       
CONECT   32   29   33                                                       
CONECT   33   31   32                                                       
CONECT   34   30   37   38                                                  
CONECT   35    6   13   27                                                  
CONECT   36    5    7   26                                                  
CONECT   37   34   40                                                       
CONECT   38   34   41                                                       
CONECT   39    1                                                            
CONECT   40   37   42                                                       
CONECT   41   38   42                                                       
CONECT   42   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0005775
HETATM    1  C1  UNL     1      -3.605  -0.976  -2.887  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.964  -1.798  -1.338  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.559  -2.573  -0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.507  -1.684  -0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.760  -0.778   1.098  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.733   0.263   1.056  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.709   1.248   0.038  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.781   1.120  -0.882  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.608   2.366  -0.041  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.365   3.091  -1.329  1.00  0.00           N  
HETATM   11  C7  UNL     1      -5.012   2.284   0.279  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.923   1.390  -0.437  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.448   1.682  -1.720  1.00  0.00           C  
HETATM   14  N3  UNL     1      -7.161   0.630  -2.101  1.00  0.00           N  
HETATM   15  C10 UNL     1      -7.137  -0.322  -1.160  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.740  -1.559  -1.113  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.573  -2.347  -0.003  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.814  -1.911   1.057  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.212  -0.679   1.016  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.364   0.128  -0.091  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.435  -0.086   1.428  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.359   1.172   1.499  1.00  0.00           O  
HETATM   23  N4  UNL     1       0.698  -0.883   1.645  1.00  0.00           N  
HETATM   24  C17 UNL     1       2.026  -0.282   1.947  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.224  -0.579   3.423  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.494  -0.081   3.957  1.00  0.00           C  
HETATM   27  O3  UNL     1       4.519  -0.806   3.921  1.00  0.00           O  
HETATM   28  O4  UNL     1       3.574   1.177   4.506  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.978  -0.920   1.055  1.00  0.00           C  
HETATM   30  O5  UNL     1       2.612  -1.899   0.338  1.00  0.00           O  
HETATM   31  N5  UNL     1       4.359  -0.547   0.889  1.00  0.00           N  
HETATM   32  C21 UNL     1       5.234  -1.252  -0.010  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.581  -0.424  -1.230  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.263   0.837  -0.938  1.00  0.00           C  
HETATM   35  C24 UNL     1       7.624   0.913  -0.891  1.00  0.00           C  
HETATM   36  C25 UNL     1       8.249   2.107  -0.616  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.472   3.222  -0.390  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.083   3.191  -0.427  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.521   1.965  -0.708  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.488  -1.701   0.620  1.00  0.00           C  
HETATM   41  N6  UNL     1       7.445  -2.432  -0.139  1.00  0.00           N  
HETATM   42  O6  UNL     1       6.776  -1.467   1.840  1.00  0.00           O  
HETATM   43  H1  UNL     1      -3.458   0.101  -2.711  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.513  -1.043  -3.539  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.760  -1.427  -3.446  1.00  0.00           H  
HETATM   46  H4  UNL     1      -2.979  -3.232   0.267  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.123  -3.302  -1.317  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.621  -2.374   0.212  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.148  -1.053  -0.906  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.990  -1.416   2.027  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.486   0.323   1.817  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.181   3.180   0.712  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.452   2.413  -2.102  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.371   3.457  -1.287  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.497   3.322   0.206  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.132   2.088   1.399  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.261   2.613  -2.224  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.664   0.592  -3.035  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.353  -1.930  -1.948  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.061  -3.330   0.017  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.684  -2.535   1.927  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.626  -0.290   1.847  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.626  -1.920   1.608  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.891   0.810   1.856  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.048  -1.654   3.642  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.394  -0.033   3.946  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.711   1.969   3.886  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.681   0.266   1.445  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.673  -2.177  -0.333  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.607  -0.266  -1.783  1.00  0.00           H  
HETATM   71  H29 UNL     1       6.205  -0.993  -1.955  1.00  0.00           H  
HETATM   72  H30 UNL     1       8.274   0.062  -1.065  1.00  0.00           H  
HETATM   73  H31 UNL     1       9.352   2.171  -0.577  1.00  0.00           H  
HETATM   74  H32 UNL     1       7.940   4.183  -0.169  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.485   4.083  -0.245  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.419   1.955  -0.735  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.188  -2.978   0.327  1.00  0.00           H  
HETATM   78  H36 UNL     1       7.416  -2.434  -1.178  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   21   50
CONECT    6    7   51
CONECT    7    8    8    9
CONECT    9   10   11   52
CONECT   10   53   54
CONECT   11   12   55   56
CONECT   12   13   13   20
CONECT   13   14   57
CONECT   14   15   58
CONECT   15   16   16   20
CONECT   16   17   59
CONECT   17   18   18   60
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   21   22   22   23
CONECT   23   24   63
CONECT   24   25   29   64
CONECT   25   26   65   66
CONECT   26   27   27   28
CONECT   28   67
CONECT   29   30   30   31
CONECT   31   32   68
CONECT   32   33   40   69
CONECT   33   34   70   71
CONECT   34   35   35   39
CONECT   35   36   72
CONECT   36   37   37   73
CONECT   37   38   74
CONECT   38   39   39   75
CONECT   39   76
CONECT   40   41   42   42
CONECT   41   77   78
END

HMDB0005775
     RDKit          3D
Tetragastrin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -3.6051   -0.9764   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7975   -1.3376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -2.5731   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6839   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.7781    1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7326    0.2630    1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.2478    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.1201   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    2.3657   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3647    3.0908   -1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    2.2838    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233    1.3896   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    1.6823   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608    0.6298   -2.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373   -0.3216   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -1.5590   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735   -2.3473   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -1.9108    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.6787    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    0.1278   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.0858    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.1723    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -0.8825    1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.2819    1.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2242   -0.5793    3.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.0814    3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.8059    3.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.1772    4.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -0.9204    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.8994    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.5465    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -1.2520   -0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5813   -0.4239   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.8372   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9130   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    2.1067   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    3.2221   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    3.1911   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.9650   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7005    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -2.4321   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757   -1.4673    1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.1012   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0433   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.4267   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.2322    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -3.3020   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.3744    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -1.0532   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -1.4161    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.3232    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    3.1799    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    2.4135   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    3.4569   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    3.3219    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.0881    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    2.6129   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    0.5921   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -1.9298   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -3.3299    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -2.5354    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -0.2903    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.9203    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.8098    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.6537    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0331    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    1.9693    3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.2656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -2.1766   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -0.2658   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.9929   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.0623   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    2.1713   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    4.1831   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    4.0831   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.9546   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -2.9782    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -2.4343   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  1  0
 40 42  2  0
 20 12  1  0
 39 34  1  0
 20 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 28 67  1  0
 31 68  1  0
 32 69  1  6
 33 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CCK-4	ChEBI
CCRIS 3246	ChEBI
Cholecystokinin tetrapeptide	ChEBI
Cholecystokinin-4	ChEBI
Gastrin tetrapeptide	ChEBI
Gastrin tetrapeptide amide	ChEBI
L-TRP-L-Met-L-asp-L-phe-NH(2)	ChEBI
L-Tryptophyl-L-methionyl-L-aspartyl-L-phenylalaninamide	ChEBI
TRP-Met-asp-phe-NH(2)	ChEBI
WMDF-NH(2)	ChEBI
Carbobenzoxy-TRP-met-asp-phe-amide	HMDB
Gatratet	HMDB
L-Tryptophyl-L-methionyl-L-aspartylphenyl-alaninamide	HMDB
4, Cholecystokinin	MeSH, HMDB
Cholecystokinin-tetrapeptide	MeSH, HMDB
AOC-tetragastrin	MeSH, HMDB
CCK (30-33)	MeSH, HMDB
Cholecystokinin (30-33)	MeSH, HMDB
Cholecystokinin 4	MeSH, HMDB
Tetrapeptide, gastrin	MeSH, HMDB
AOC-tetrapeptide	MeSH, HMDB
CKK-4	MeSH, HMDB
AOC tetragastrin	MeSH, HMDB
AOC tetrapeptide	MeSH, HMDB

Chemical Formula

C₂₉H₃₆N₆O₆S

Average Molecular Weight

596.698

Monoisotopic Molecular Weight

596.241703604

IUPAC Name

(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

Traditional Name

(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

CAS Registry Number

1947-37-1

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1

InChI Key

RGYLYUZOGHTBRF-BIHRQFPBSA-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
Phenylalanine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Thioether
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005775)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-1.8	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	157.66 m³·mol⁻¹	ChemAxon
Polarizability	62.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.587	31661259
DarkChem	[M-H]-	223.757	31661259
DeepCCS	[M-2H]-	262.678	30932474
DeepCCS	[M+Na]+	236.84	30932474
AllCCS	[M+H]+	237.0	32859911
AllCCS	[M+H-H2O]+	236.0	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetragastrin	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5607.9	Standard polar	33892256
Tetragastrin	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	3420.5	Standard non polar	33892256
Tetragastrin	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5770.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetragastrin,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5195.9	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5310.1	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5233.0	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #4	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	5118.8	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5287.1	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5170.0	Semi standard non polar	33892256
Tetragastrin,1TMS,isomer #7	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5173.2	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5154.4	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4566.8	Standard non polar	33892256
Tetragastrin,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	8149.6	Standard polar	33892256
Tetragastrin,2TMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5224.1	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4660.5	Standard non polar	33892256
Tetragastrin,2TMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	8178.1	Standard polar	33892256
Tetragastrin,2TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5091.8	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4568.9	Standard non polar	33892256
Tetragastrin,2TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8091.2	Standard polar	33892256
Tetragastrin,2TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5082.3	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4592.0	Standard non polar	33892256
Tetragastrin,2TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7977.4	Standard polar	33892256
Tetragastrin,2TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4972.2	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4580.0	Standard non polar	33892256
Tetragastrin,2TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7857.0	Standard polar	33892256
Tetragastrin,2TMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5166.4	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4515.3	Standard non polar	33892256
Tetragastrin,2TMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	8004.9	Standard polar	33892256
Tetragastrin,2TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5009.6	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4560.4	Standard non polar	33892256
Tetragastrin,2TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	8010.4	Standard polar	33892256
Tetragastrin,2TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5023.2	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4589.1	Standard non polar	33892256
Tetragastrin,2TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	8001.3	Standard polar	33892256
Tetragastrin,2TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5132.1	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4648.1	Standard non polar	33892256
Tetragastrin,2TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	8056.0	Standard polar	33892256
Tetragastrin,2TMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4925.0	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4464.2	Standard non polar	33892256
Tetragastrin,2TMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	8482.6	Standard polar	33892256
Tetragastrin,2TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4907.6	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4479.1	Standard non polar	33892256
Tetragastrin,2TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	8371.7	Standard polar	33892256
Tetragastrin,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5089.4	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4552.2	Standard non polar	33892256
Tetragastrin,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	8072.7	Standard polar	33892256
Tetragastrin,2TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	5025.5	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4418.2	Standard non polar	33892256
Tetragastrin,2TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	8458.9	Standard polar	33892256
Tetragastrin,2TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5074.0	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4419.7	Standard non polar	33892256
Tetragastrin,2TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8574.9	Standard polar	33892256
Tetragastrin,2TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5071.5	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4430.4	Standard non polar	33892256
Tetragastrin,2TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8480.3	Standard polar	33892256
Tetragastrin,2TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4966.5	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4476.4	Standard non polar	33892256
Tetragastrin,2TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	8503.3	Standard polar	33892256
Tetragastrin,2TMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4958.0	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4447.3	Standard non polar	33892256
Tetragastrin,2TMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	8525.4	Standard polar	33892256
Tetragastrin,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5144.9	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4386.3	Standard non polar	33892256
Tetragastrin,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	8628.7	Standard polar	33892256
Tetragastrin,2TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4997.7	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4448.1	Standard non polar	33892256
Tetragastrin,2TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8635.7	Standard polar	33892256
Tetragastrin,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4981.3	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4453.3	Standard non polar	33892256
Tetragastrin,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8543.4	Standard polar	33892256
Tetragastrin,2TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5187.1	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4705.4	Standard non polar	33892256
Tetragastrin,2TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	7504.6	Standard polar	33892256
Tetragastrin,2TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	5066.2	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4575.1	Standard non polar	33892256
Tetragastrin,2TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	8086.4	Standard polar	33892256
Tetragastrin,2TMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5219.2	Semi standard non polar	33892256
Tetragastrin,2TMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4515.9	Standard non polar	33892256
Tetragastrin,2TMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	8088.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5076.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4645.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	7076.8	Standard polar	33892256
Tetragastrin,3TMS,isomer #10	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4891.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #10	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4537.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #10	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7615.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #11	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5036.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #11	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4606.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #11	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	7670.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #12	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4832.9	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #12	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4419.1	Standard non polar	33892256
Tetragastrin,3TMS,isomer #12	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	8142.2	Standard polar	33892256
Tetragastrin,3TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4778.3	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4429.7	Standard non polar	33892256
Tetragastrin,3TMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	8040.4	Standard polar	33892256
Tetragastrin,3TMS,isomer #14	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4919.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #14	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4335.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #14	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	8121.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4949.9	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4336.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8225.0	Standard polar	33892256
Tetragastrin,3TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4932.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4346.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	8136.4	Standard polar	33892256
Tetragastrin,3TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4844.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4428.4	Standard non polar	33892256
Tetragastrin,3TMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	8156.1	Standard polar	33892256
Tetragastrin,3TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4976.3	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4655.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7025.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #19	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5135.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #19	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4552.2	Standard non polar	33892256
Tetragastrin,3TMS,isomer #19	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	7060.1	Standard polar	33892256
Tetragastrin,3TMS,isomer #2	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4950.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #2	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4534.9	Standard non polar	33892256
Tetragastrin,3TMS,isomer #2	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7716.0	Standard polar	33892256
Tetragastrin,3TMS,isomer #20	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5119.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #20	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4730.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #20	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	7117.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #21	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5000.4	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #21	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4652.2	Standard non polar	33892256
Tetragastrin,3TMS,isomer #21	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7023.2	Standard polar	33892256
Tetragastrin,3TMS,isomer #22	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4997.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #22	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4676.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #22	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7027.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #23	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5113.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #23	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4732.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #23	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	7077.1	Standard polar	33892256
Tetragastrin,3TMS,isomer #24	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4932.4	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #24	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4546.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #24	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7661.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #25	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4886.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #25	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4568.4	Standard non polar	33892256
Tetragastrin,3TMS,isomer #25	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7543.6	Standard polar	33892256
Tetragastrin,3TMS,isomer #26	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4998.9	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #26	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4470.4	Standard non polar	33892256
Tetragastrin,3TMS,isomer #26	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7659.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #27	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5060.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #27	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4629.2	Standard non polar	33892256
Tetragastrin,3TMS,isomer #27	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7742.2	Standard polar	33892256
Tetragastrin,3TMS,isomer #28	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5186.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #28	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4571.2	Standard non polar	33892256
Tetragastrin,3TMS,isomer #28	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7749.1	Standard polar	33892256
Tetragastrin,3TMS,isomer #29	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5022.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #29	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4453.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #29	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7668.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5105.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4425.8	Standard non polar	33892256
Tetragastrin,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7727.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #30	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5012.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #30	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4468.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #30	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7562.0	Standard polar	33892256
Tetragastrin,3TMS,isomer #31	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5063.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #31	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4635.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #31	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7739.4	Standard polar	33892256
Tetragastrin,3TMS,isomer #32	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5070.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #32	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4649.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #32	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7640.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #33	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4931.6	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #33	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4551.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #33	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	7566.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #34	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4849.2	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #34	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4538.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #34	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7441.3	Standard polar	33892256
Tetragastrin,3TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4827.3	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4570.2	Standard non polar	33892256
Tetragastrin,3TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7412.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #36	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4955.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #36	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4636.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #36	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7472.8	Standard polar	33892256
Tetragastrin,3TMS,isomer #37	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4929.6	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #37	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4466.1	Standard non polar	33892256
Tetragastrin,3TMS,isomer #37	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7432.8	Standard polar	33892256
Tetragastrin,3TMS,isomer #38	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4955.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #38	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4459.8	Standard non polar	33892256
Tetragastrin,3TMS,isomer #38	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7573.3	Standard polar	33892256
Tetragastrin,3TMS,isomer #39	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4963.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #39	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4487.1	Standard non polar	33892256
Tetragastrin,3TMS,isomer #39	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7559.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5118.1	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4624.8	Standard non polar	33892256
Tetragastrin,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7804.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #40	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5093.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #40	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4562.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #40	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	7610.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #41	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4886.6	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #41	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4556.4	Standard non polar	33892256
Tetragastrin,3TMS,isomer #41	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7565.1	Standard polar	33892256
Tetragastrin,3TMS,isomer #42	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4979.6	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #42	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4628.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #42	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7604.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #43	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4997.4	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #43	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4638.7	Standard non polar	33892256
Tetragastrin,3TMS,isomer #43	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7599.7	Standard polar	33892256
Tetragastrin,3TMS,isomer #44	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4818.3	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #44	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4461.1	Standard non polar	33892256
Tetragastrin,3TMS,isomer #44	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7998.5	Standard polar	33892256
Tetragastrin,3TMS,isomer #45	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4887.4	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #45	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4380.3	Standard non polar	33892256
Tetragastrin,3TMS,isomer #45	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	8071.2	Standard polar	33892256
Tetragastrin,3TMS,isomer #46	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4866.8	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #46	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4392.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #46	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7968.8	Standard polar	33892256
Tetragastrin,3TMS,isomer #47	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4915.2	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #47	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4391.0	Standard non polar	33892256
Tetragastrin,3TMS,isomer #47	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	8088.9	Standard polar	33892256
Tetragastrin,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4959.9	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4522.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7716.3	Standard polar	33892256
Tetragastrin,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4940.0	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4532.5	Standard non polar	33892256
Tetragastrin,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7608.3	Standard polar	33892256
Tetragastrin,3TMS,isomer #7	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4868.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #7	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4522.7	Standard non polar	33892256
Tetragastrin,3TMS,isomer #7	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7486.4	Standard polar	33892256
Tetragastrin,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5032.5	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4429.6	Standard non polar	33892256
Tetragastrin,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	7634.3	Standard polar	33892256
Tetragastrin,3TMS,isomer #9	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4889.7	Semi standard non polar	33892256
Tetragastrin,3TMS,isomer #9	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4516.1	Standard non polar	33892256
Tetragastrin,3TMS,isomer #9	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7625.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #1	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4886.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #1	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4601.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #1	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	6659.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #10	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5014.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #10	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4582.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #10	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7414.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5108.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4492.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7429.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4919.5	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4379.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7355.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #13	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4894.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #13	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4391.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #13	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7260.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #14	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4992.8	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #14	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4585.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #14	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7407.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #15	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4994.0	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #15	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4587.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #15	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7319.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #16	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4829.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #16	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4501.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #16	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	7251.1	Standard polar	33892256
Tetragastrin,4TMS,isomer #17	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4768.6	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #17	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4482.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #17	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7129.9	Standard polar	33892256
Tetragastrin,4TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4734.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4504.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #18	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7105.9	Standard polar	33892256
Tetragastrin,4TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4886.5	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4567.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7160.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5020.5	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4467.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	6714.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4826.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4380.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7137.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4843.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4386.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7261.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4844.0	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4406.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	7249.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4992.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4477.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	7294.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #24	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4777.0	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #24	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4504.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #24	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7239.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #25	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4889.6	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #25	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4572.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #25	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7274.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #26	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4913.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #26	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4578.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #26	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7271.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #27	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4733.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #27	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4420.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #27	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7713.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #28	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4814.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #28	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4312.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #28	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7788.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #29	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4767.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #29	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4323.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #29	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7695.9	Standard polar	33892256
Tetragastrin,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5068.0	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4679.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	6743.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #30	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4813.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #30	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4333.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #30	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	7801.5	Standard polar	33892256
Tetragastrin,4TMS,isomer #31	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4882.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #31	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4621.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #31	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	6632.1	Standard polar	33892256
Tetragastrin,4TMS,isomer #32	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4850.6	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #32	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4648.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #32	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	6627.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #33	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4990.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #33	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4695.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #33	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	6667.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #34	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4929.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #34	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4513.6	Standard non polar	33892256
Tetragastrin,4TMS,isomer #34	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	6678.5	Standard polar	33892256
Tetragastrin,4TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5022.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4688.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #35	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6712.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #36	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5109.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #36	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	4601.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #36	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	6755.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #37	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4952.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #37	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4500.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #37	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6676.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #38	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4952.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #38	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4521.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #38	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6680.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #39	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5077.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #39	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4586.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #39	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6718.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4897.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4595.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6647.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #40	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5018.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #40	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4700.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #40	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6698.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #41	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5028.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #41	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4719.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #41	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6705.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #42	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5148.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #42	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4773.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #42	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6743.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #43	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4893.6	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #43	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4631.7	Standard non polar	33892256
Tetragastrin,4TMS,isomer #43	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6633.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #44	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4993.8	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #44	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4692.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #44	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6661.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #45	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5004.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #45	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4698.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #45	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6674.5	Standard polar	33892256
Tetragastrin,4TMS,isomer #46	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4846.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #46	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4537.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #46	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7201.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #47	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4898.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #47	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4431.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #47	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7303.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #48	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5016.6	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #48	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4604.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #48	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7357.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #49	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4854.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #49	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4450.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #49	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7203.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4894.8	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4609.6	Standard non polar	33892256
Tetragastrin,4TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C	6655.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #50	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4976.0	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #50	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4617.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #50	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7262.7	Standard polar	33892256
Tetragastrin,4TMS,isomer #51	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5075.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #51	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4533.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #51	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7370.1	Standard polar	33892256
Tetragastrin,4TMS,isomer #52	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5057.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #52	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4530.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #52	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7371.1	Standard polar	33892256
Tetragastrin,4TMS,isomer #53	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	5058.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #53	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4539.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #53	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C	7287.0	Standard polar	33892256
Tetragastrin,4TMS,isomer #54	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4895.8	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #54	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4434.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #54	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	7224.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #55	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4995.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #55	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	4618.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #55	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	7274.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #56	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4785.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #56	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4531.6	Standard non polar	33892256
Tetragastrin,4TMS,isomer #56	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7076.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #57	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4888.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #57	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4597.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #57	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7112.9	Standard polar	33892256
Tetragastrin,4TMS,isomer #58	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4826.1	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #58	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4422.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #58	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7097.9	Standard polar	33892256
Tetragastrin,4TMS,isomer #59	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4881.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #59	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4611.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #59	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	7096.2	Standard polar	33892256
Tetragastrin,4TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5037.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4669.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	6702.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #60	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4814.5	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #60	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4452.3	Standard non polar	33892256
Tetragastrin,4TMS,isomer #60	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7073.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #61	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4937.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #61	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4516.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #61	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7121.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #62	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4862.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #62	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4449.8	Standard non polar	33892256
Tetragastrin,4TMS,isomer #62	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7203.3	Standard polar	33892256
Tetragastrin,4TMS,isomer #63	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4952.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #63	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4519.4	Standard non polar	33892256
Tetragastrin,4TMS,isomer #63	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7234.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #64	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4978.2	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #64	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4536.5	Standard non polar	33892256
Tetragastrin,4TMS,isomer #64	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7229.4	Standard polar	33892256
Tetragastrin,4TMS,isomer #65	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4931.9	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #65	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4610.2	Standard non polar	33892256
Tetragastrin,4TMS,isomer #65	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7218.1	Standard polar	33892256
Tetragastrin,4TMS,isomer #66	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4812.7	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #66	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4380.0	Standard non polar	33892256
Tetragastrin,4TMS,isomer #66	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7653.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #7	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4842.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #7	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4499.1	Standard non polar	33892256
Tetragastrin,4TMS,isomer #7	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7338.8	Standard polar	33892256
Tetragastrin,4TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4791.3	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4509.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7234.6	Standard polar	33892256
Tetragastrin,4TMS,isomer #9	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4906.4	Semi standard non polar	33892256
Tetragastrin,4TMS,isomer #9	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	4392.9	Standard non polar	33892256
Tetragastrin,4TMS,isomer #9	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	7352.9	Standard polar	33892256
Tetragastrin,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5509.9	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5503.1	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	5457.3	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #4	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5377.7	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5494.1	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5430.0	Semi standard non polar	33892256
Tetragastrin,1TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5422.4	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5580.2	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4879.9	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7899.3	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5680.0	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4927.1	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #10	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7887.2	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5493.6	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4877.1	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #11	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	7825.5	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5471.4	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4894.8	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #12	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	7740.0	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5395.3	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4862.4	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #13	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	7617.8	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	5516.0	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	4783.4	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #14	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	7748.1	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5431.3	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4849.2	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #15	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7730.5	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5428.9	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4871.6	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #16	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7725.6	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5588.7	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4909.9	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #17	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7759.0	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5408.4	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4772.3	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #18	CSCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	8185.8	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5383.4	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4781.4	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #19	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	8099.7	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	5512.4	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	4843.2	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	7804.8	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5437.7	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4711.2	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #20	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	8186.5	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5483.2	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4709.8	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #21	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	8273.6	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5474.2	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4718.6	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #22	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	8201.7	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5424.0	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4780.3	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #23	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	8200.8	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5454.8	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4760.3	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #3	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	8237.3	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5561.0	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4690.9	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	8336.3	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5493.6	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4763.1	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	8317.1	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	5484.2	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4763.5	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	8247.0	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	5540.9	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	4982.2	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	7286.8	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5475.0	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4874.3	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #8	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O)N(C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7826.2	Standard polar	33892256
Tetragastrin,2TBDMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	5584.1	Semi standard non polar	33892256
Tetragastrin,2TBDMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	4809.4	Standard non polar	33892256
Tetragastrin,2TBDMS,isomer #9	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	7847.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900120000-5c94753fbda3e8b3ae94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4911021000-ac75805ea7132e0d7b7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetragastrin GC-MS ("Tetragastrin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Tetragastrin 10V, Positive-QTOF	splash10-056r-0522190000-9147056989212e59b65d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 20V, Positive-QTOF	splash10-0a4l-0931010000-037fcba066e60e6dfe64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 40V, Positive-QTOF	splash10-0pc3-2910000000-74754045897784a95545	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 10V, Negative-QTOF	splash10-0002-4000090000-3fa10e322422852b0d0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 20V, Negative-QTOF	splash10-0002-9220030000-d93638019accce0fd9e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 40V, Negative-QTOF	splash10-0002-9220000000-b6b5d9f3b73597d1954d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 10V, Positive-QTOF	splash10-001j-0100090000-f757e4d3a27f3a4259bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 20V, Positive-QTOF	splash10-0ogv-0921160000-7e0ca6a777425dc36500	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 40V, Positive-QTOF	splash10-0f6x-3900000000-00beb9fe276ba345777e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 10V, Negative-QTOF	splash10-0002-0000490000-6c1de053b22bf4b121a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 20V, Negative-QTOF	splash10-0w9u-3132490000-21608d2a37764b2671ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetragastrin 40V, Negative-QTOF	splash10-0006-6931000000-66c55eea268a548e064f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023765

KNApSAcK ID

Not Available

Chemspider ID

393888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

CCK-4

METLIN ID

Not Available

PubChem Compound

446569

PDB ID

Not Available

ChEBI ID

137728

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hardy, P. M.; Kenner, G. W.; Sheppard, R. C.; MacLeod, J. K.; Morley, J. S. Therapeutical acylated tetrapeptides. (1965), 58 pp. BE 665591 19651217 CAN 64:104706 AN 1966:104706

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Roosenburg S, Laverman P, van Delft FL, Boerman OC: Radiolabeled CCK/gastrin peptides for imaging and therapy of CCK2 receptor-expressing tumors. Amino Acids. 2011 Nov;41(5):1049-58. doi: 10.1007/s00726-010-0501-y. Epub 2010 Mar 3. [PubMed:20198494 ]
Koszycki D, Prichard Z, Fiocco AJ, Shlik J, Kennedy JL, Bradwejn J: CCK-B receptor gene and response to cholecystokinin-tetrapeptide in healthy volunteers. Peptides. 2012 May;35(1):9-13. doi: 10.1016/j.peptides.2012.02.014. Epub 2012 Mar 10. [PubMed:22414867 ]
Plag J, Gaudlitz K, Zschucke E, Yassouridis A, Pyrkosch L, Wittmann A, Holsboer F, Strohle A: Distinct panicogenic activity of sodium lactate and cholecystokinin tetrapeptide in patients with panic disorder. Curr Pharm Des. 2012;18(35):5619-26. [PubMed:22632477 ]
Toru I, Maron E, Raag M, Vasar V, Nutt DJ, Shlik J: The effect of 6-week treatment with escitalopram on CCK-4 challenge: a placebo-controlled study in CCK-4-sensitive healthy volunteers. Eur Neuropsychopharmacol. 2013 Jul;23(7):645-52. doi: 10.1016/j.euroneuro.2012.08.011. Epub 2012 Aug 29. [PubMed:22939006 ]
Leicht G, Mulert C, Eser D, Samann PG, Ertl M, Laenger A, Karch S, Pogarell O, Meindl T, Czisch M, Rupprecht R: Benzodiazepines counteract rostral anterior cingulate cortex activation induced by cholecystokinin-tetrapeptide in humans. Biol Psychiatry. 2013 Feb 15;73(4):337-44. doi: 10.1016/j.biopsych.2012.09.004. Epub 2012 Oct 8. [PubMed:23059050 ]
Zwanzger P, Zavorotnyy M, Gencheva E, Diemer J, Kugel H, Heindel W, Ruland T, Ohrmann P, Arolt V, Domschke K, Pfleiderer B: Acute shift in glutamate concentrations following experimentally induced panic with cholecystokinin tetrapeptide--a 3T-MRS study in healthy subjects. Neuropsychopharmacology. 2013 Aug;38(9):1648-54. doi: 10.1038/npp.2013.61. Epub 2013 Mar 5. [PubMed:23463151 ]
Agorastos A, Kellner M, Stiedl O, Muhtz C, Becktepe JS, Wiedemann K, Demiralay C: The 5-HTTLPR genotype modulates heart rate variability and its adjustment by pharmacological panic challenge in healthy men. J Psychiatr Res. 2014 Mar;50:51-8. doi: 10.1016/j.jpsychires.2013.11.013. Epub 2013 Dec 7. [PubMed:24342768 ]
Maddock RJ: Glutamate changes in anterior cingulate cortex following CCK-4 infusion. Neuropsychopharmacology. 2014 Oct;39(11):2706. doi: 10.1038/npp.2014.93. Epub 2014 Jun 18. [PubMed:24939759 ]
Ruland T, Domschke K, Schutte V, Zavorotnyy M, Kugel H, Notzon S, Vennewald N, Ohrmann P, Arolt V, Pfleiderer B, Zwanzger P: Neuropeptide S receptor gene variation modulates anterior cingulate cortex Glx levels during CCK-4 induced panic. Eur Neuropsychopharmacol. 2015 Oct;25(10):1677-82. doi: 10.1016/j.euroneuro.2015.07.011. Epub 2015 Jul 20. [PubMed:26235955 ]
Agorastos A, Demiralay C, Stiedl O, Muhtz C, Wiedemann K, Kellner M: Metabotropic glutamate2/3 receptor agonism facilitates autonomic recovery after pharmacological panic challenge in healthy humans. Int Clin Psychopharmacol. 2016 May;31(3):176-8. doi: 10.1097/YIC.0000000000000117. [PubMed:26752621 ]
Demiralay C, Agorastos A, Yassouridis A, Jahn H, Wiedemann K, Kellner M: Copeptin - A potential endocrine surrogate marker of CCK-4-induced panic symptoms? Psychoneuroendocrinology. 2017 Feb;76:14-18. doi: 10.1016/j.psyneuen.2016.11.006. Epub 2016 Nov 8. [PubMed:27871026 ]

Showing metabocard for Tetragastrin (HMDB0005775)

MOL for HMDB0005775 (Tetragastrin)

3D MOL for HMDB0005775 (Tetragastrin)

3D SDF for HMDB0005775 (Tetragastrin)

3D-SDF for HMDB0005775 (Tetragastrin)

PDB for HMDB0005775 (Tetragastrin)

3D PDB for HMDB0005775 (Tetragastrin)

SMILES for HMDB0005775 (Tetragastrin)

INCHI for HMDB0005775 (Tetragastrin)

Structure for HMDB0005775 (Tetragastrin)

3D Structure for HMDB0005775 (Tetragastrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra