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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:54:59 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062552

Secondary Accession Numbers

HMDB62552

Metabolite Identification

Common Name

Ac-Ser-Asp-Lys-Pro-OH

Description

(2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds (2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1572004221606532D          

 38 38  0  0  1  0            999 V2000
    0.5669    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    4.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    3.5040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2794    1.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294   -0.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5893    4.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5169    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    4.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    2.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    0.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    4.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    4.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    5.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    6.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    4.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    5.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  4  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 15 20  1  6  0  0  0
 21  7  1  0  0  0  0
 22 11  2  0  0  0  0
 14 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 17  2  0  0  0  0
 13 24  1  1  0  0  0
 24 18  2  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 16  2  0  0  0  0
 29 16  1  0  0  0  0
 17 30  1  4  0  0  0
 18 31  1  4  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 12 35  1  6  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
M  END

HMDB0062552
     RDKit          3D
Ac-Ser-Asp-Lys-Pro-OH
 67 67  0  0  0  0  0  0  0  0999 V2000
    6.6285    0.4302   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -0.4943   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.2281   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.6276   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.5210   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -2.3894    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -1.5243    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.7677   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.4318    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.5251   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.2588    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8035    2.6162    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.3987    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.2494    2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    3.4678    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3544   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.9914   -2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.9537   -1.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.2791   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8255    0.9737   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4037   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.0415   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    4.4894    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    4.6296    1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.1662   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.5551   -1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.1176    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.9292    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -2.7602    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.0510    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.5176   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0419   -3.7318   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -2.8053   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -5.0351   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -0.1270   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    1.2197   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.9108   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.7767   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.2235   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -3.0088    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -3.0189    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.8365    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.4272    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.6882    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.2974    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    3.1192   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    3.7748    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4391   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.3497    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.3962   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.9480   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    2.9816   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4193    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    2.5094    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.9542   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    4.8538    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    5.1257   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    5.5863    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    4.5641    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.4840    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.9075    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.9074    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2657    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.7089    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -4.5091    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -4.0157   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -5.3301   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 15 47  1  0
 17 48  1  0
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 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  6
 34 67  1  0
M  END


  Mrv1572004221606532D          

 38 38  0  0  1  0            999 V2000
    0.5669    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    4.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    3.5040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2794    1.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294   -0.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5893    4.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5169    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    4.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    2.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    0.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    4.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4544   -0.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    5.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  4  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
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 19 12  1  0  0  0  0
 15 20  1  6  0  0  0
 21  7  1  0  0  0  0
 22 11  2  0  0  0  0
 14 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 17  2  0  0  0  0
 13 24  1  1  0  0  0
 24 18  2  0  0  0  0
 25  8  1  0  0  0  0
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 29 16  1  0  0  0  0
 17 30  1  4  0  0  0
 18 31  1  4  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 12 35  1  6  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062552

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(N=C(C)O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
HJDRXEQUFWLOGJ-AJNGGQMLSA-N

> <FORMULA>
C20H33N5O9

> <MOLECULAR_WEIGHT>
487.51

> <EXACT_MASS>
487.227827663

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.563879227830014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.032032489725318

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.392865980728063

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8752136300668085

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497938867087

> <JCHEM_POLAR_SURFACE_AREA>
238.92999999999995

> <JCHEM_REFRACTIVITY>
115.97879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062552
     RDKit          3D
Ac-Ser-Asp-Lys-Pro-OH
 67 67  0  0  0  0  0  0  0  0999 V2000
    6.6285    0.4302   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -0.4943   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.2281   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.6276   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.5210   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -2.3894    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -1.5243    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.7677   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.4318    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.5251   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.2588    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8035    2.6162    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.3987    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.2494    2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    3.4678    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3544   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.9914   -2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.9537   -1.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.2791   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8255    0.9737   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4037   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.0415   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    4.4894    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    4.6296    1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.1662   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.5551   -1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.1176    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.9292    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -2.7602    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.0510    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.5176   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0419   -3.7318   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -2.8053   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -5.0351   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -0.1270   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    1.2197   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.9108   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.7767   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.2235   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -3.0088    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -3.0189    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.8365    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.4272    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.6882    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.2974    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    3.1192   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    3.7748    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4391   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.3497    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.3962   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.9480   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    2.9816   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4193    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    2.5094    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.9542   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    4.8538    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    5.1257   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    5.5863    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    4.5641    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.4840    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.9075    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.9074    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2657    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.7089    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -4.5091    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -4.0157   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -5.3301   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  6
 34 67  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.058   1.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.908   7.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.368   7.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.898   7.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.678   6.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.898   8.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.598   9.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.433   6.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.528   2.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.678  -1.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.598   1.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.218   6.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.988   2.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.908  -0.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.433   9.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.298   3.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.218   3.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.678   1.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.988   7.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.957  10.585   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.058   9.208   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.368  -0.128   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.988   5.207   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       7.218   1.206   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.528   7.874   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       4.908  -2.795   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.368   2.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.528   5.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.838   3.873   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.678   3.873   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.908   2.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.218   9.208   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.451  10.905   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.988  11.729   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       6.448   7.874   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.758   3.873   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.448  -0.128   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.522  10.209   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2   12                                                       
CONECT    6    4   15                                                       
CONECT    7    3   21                                                       
CONECT    8    4   25                                                       
CONECT    9   13   16                                                       
CONECT   10   14   26                                                       
CONECT   11    1   22   27                                                  
CONECT   12    5   19   23   35                                             
CONECT   13    9   17   24   36                                             
CONECT   14   10   18   22   37                                             
CONECT   15    6   20   25   38                                             
CONECT   16    9   28   29                                                  
CONECT   17   13   23   30                                                  
CONECT   18   14   24   31                                                  
CONECT   19   12   25   32                                                  
CONECT   20   15   33   34                                                  
CONECT   21    7                                                            
CONECT   22   11   14                                                       
CONECT   23   12   17                                                       
CONECT   24   13   18                                                       
CONECT   25    8   15   19                                                  
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   16                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   20                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0062552
HETATM    1  C1  UNL     1       6.629   0.430  -1.998  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.510  -0.494  -1.714  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.950  -1.228  -2.745  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.050  -0.628  -0.526  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.962  -1.521  -0.224  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.287  -2.389   0.987  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.507  -1.524   2.063  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.707  -0.768  -0.023  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.527  -1.432   0.281  1.00  0.00           O  
HETATM   10  N2  UNL     1       2.646   0.525  -0.118  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.412   1.259   0.080  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.804   2.616   0.626  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.532   2.399   1.915  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.739   1.249   2.393  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.019   3.468   2.651  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.605   1.354  -1.140  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.250   1.991  -2.227  1.00  0.00           O  
HETATM   18  N3  UNL     1      -0.568   0.954  -1.354  1.00  0.00           N  
HETATM   19  C10 UNL     1      -1.475   0.279  -0.466  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.826   0.974  -0.524  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.751   2.404  -0.106  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.119   3.041  -0.184  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.096   4.489   0.230  1.00  0.00           C  
HETATM   24  N4  UNL     1      -3.628   4.630   1.605  1.00  0.00           N  
HETATM   25  C15 UNL     1      -1.608  -1.166  -0.800  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.202  -1.555  -1.935  1.00  0.00           O  
HETATM   27  N5  UNL     1      -2.158  -2.118   0.079  1.00  0.00           N  
HETATM   28  C16 UNL     1      -2.639  -1.929   1.433  1.00  0.00           C  
HETATM   29  C17 UNL     1      -3.930  -2.760   1.395  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.329  -4.051   0.819  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.353  -3.518  -0.232  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.042  -3.732  -1.535  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.458  -2.805  -2.264  1.00  0.00           O  
HETATM   34  O9  UNL     1      -3.228  -5.035  -1.955  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.594  -0.127  -2.064  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.707   1.220  -1.220  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.489   0.911  -2.982  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.451  -0.777  -3.523  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.819  -2.224  -1.072  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.414  -3.009   1.251  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.165  -3.019   0.813  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.192  -1.837   2.684  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.478  -2.427   0.170  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.843   0.688   0.840  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.953   3.297   0.736  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.532   3.119  -0.043  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.598   3.775   3.520  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.813   1.439  -2.846  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.114   0.350   0.569  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.599   0.396  -0.012  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.112   0.948  -1.612  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.978   2.982  -0.612  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.476   2.419   0.990  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.746   2.509   0.591  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.558   2.954  -1.180  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.144   4.854   0.215  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.523   5.126  -0.467  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.839   5.586   1.957  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.586   4.564   1.560  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.939  -2.484   2.118  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.805  -0.907   1.743  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.360  -2.907   2.383  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.597  -2.266   0.661  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.090  -4.709   0.396  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.733  -4.509   1.630  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.376  -4.016  -0.178  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.203  -5.330  -2.930  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38
CONECT    4    5
CONECT    5    6    8   39
CONECT    6    7   40   41
CONECT    7   42
CONECT    8    9   10   10
CONECT    9   43
CONECT   10   11
CONECT   11   12   16   44
CONECT   12   13   45   46
CONECT   13   14   14   15
CONECT   15   47
CONECT   16   17   18   18
CONECT   17   48
CONECT   18   19
CONECT   19   20   25   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   58   59
CONECT   25   26   26   27
CONECT   27   28   31
CONECT   28   29   60   61
CONECT   29   30   62   63
CONECT   30   31   64   65
CONECT   31   32   66
CONECT   32   33   33   34
CONECT   34   67
END

HMDB0062552
     RDKit          3D
Ac-Ser-Asp-Lys-Pro-OH
 67 67  0  0  0  0  0  0  0  0999 V2000
    6.6285    0.4302   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -0.4943   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.2281   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.6276   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.5210   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -2.3894    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -1.5243    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.7677   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.4318    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.5251   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.2588    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8035    2.6162    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.3987    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.2494    2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    3.4678    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3544   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.9914   -2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.9537   -1.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.2791   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8255    0.9737   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4037   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.0415   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    4.4894    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    4.6296    1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.1662   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.5551   -1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -2.1176    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.9292    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -2.7602    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.0510    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.5176   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0419   -3.7318   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -2.8053   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -5.0351   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -0.1270   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    1.2197   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.9108   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.7767   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.2235   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -3.0088    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -3.0189    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.8365    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.4272    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.6882    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.2974    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    3.1192   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    3.7748    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4391   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.3497    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.3962   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.9480   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    2.9816   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4193    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    2.5094    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.9542   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    4.8538    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    5.1257   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    5.5863    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    4.5641    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.4840    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.9075    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.9074    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2657    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.7089    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -4.5091    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -4.0157   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -5.3301   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  6
 34 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-1-[(2S)-6-Amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylate	Generator
Ac-ser-asp-lys-pro	MeSH, HMDB
Acetyl-N-ser-asp-lys-pro	MeSH, HMDB
Ac-ser-asp-lys-pro-NH2	MeSH, HMDB
Goralatide	MeSH, HMDB
Ac-SDKP	MeSH, HMDB
N-Acetyl-ser-asp-lys-pro	MeSH, HMDB
Acetyl-seryl-aspartyl-lysyl-prolinamide	MeSH, HMDB
AcSDKP-NH2	MeSH, HMDB
Acetyl-SDKP	MeSH, HMDB
Acetyl-seryl-aspartyl-lysyl-proline	MeSH, HMDB
Seraspenide	MeSH, HMDB
AcSDKP	MeSH, HMDB

Chemical Formula

C₂₀H₃₃N₅O₉

Average Molecular Weight

487.51

Monoisotopic Molecular Weight

487.227827663

IUPAC Name

(2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-6-amino-2-{[(2S)-3-carboxy-2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(N=C(C)O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O

InChI Identifier

InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1

InChI Key

HJDRXEQUFWLOGJ-AJNGGQMLSA-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
Aspartic acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Tertiary carboxylic acid amide
Pyrrolidine
Acetamide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Primary amine
Organic oxide
Alcohol
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.2 g/l	ALOGPS
LogP	-2.29	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.93 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	115.98 m³·mol⁻¹	ChemAxon
Polarizability	48.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.905	31661259
DarkChem	[M-H]-	207.19	31661259
DeepCCS	[M+H]+	201.974	30932474
DeepCCS	[M-H]-	200.149	30932474
DeepCCS	[M-2H]-	233.39	30932474
DeepCCS	[M+Na]+	207.58	30932474
AllCCS	[M+H]+	208.0	32859911
AllCCS	[M+H-H2O]+	206.5	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ac-Ser-Asp-Lys-Pro-OH	[H][C@@](CO)(N=C(C)O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O	3665.7	Standard polar	33892256
Ac-Ser-Asp-Lys-Pro-OH	[H][C@@](CO)(N=C(C)O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O	3780.7	Standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH	[H][C@@](CO)(N=C(C)O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O	4112.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #1	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	3881.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #2	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3908.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #3	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3898.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #4	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	3883.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #5	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #6	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3880.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TMS,isomer #7	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4015.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3840.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #10	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3810.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #11	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3950.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #12	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3792.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #13	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3809.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #14	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3794.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #15	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3936.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #16	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3786.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #17	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3789.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #18	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3919.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #19	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3800.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #2	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3809.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #20	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3952.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #21	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3925.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #22	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4093.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #3	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	3788.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #4	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3816.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #5	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3792.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #6	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3931.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #7	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3851.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #8	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3803.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TMS,isomer #9	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3846.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3746.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #10	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3698.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #11	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3706.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #12	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3836.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #13	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3713.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #14	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3862.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #15	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3853.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #16	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4008.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #17	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3729.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #18	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3737.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #19	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3730.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #2	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3730.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #20	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3882.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #21	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3710.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #22	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3706.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #23	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3834.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #24	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3730.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #25	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3879.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #26	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3856.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #27	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	4010.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #28	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3675.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #29	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3697.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #3	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3759.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #30	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3824.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #31	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3683.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #32	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3845.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #33	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3832.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #34	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3991.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #35	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3688.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #36	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3826.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #37	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3838.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #38	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3978.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #39	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3847.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #4	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3746.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #40	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	4014.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #41	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	4007.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #5	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3888.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #6	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3702.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #7	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3708.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #8	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3704.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TMS,isomer #9	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3847.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3639.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #10	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3803.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #11	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3958.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #12	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3606.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #13	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3607.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #14	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3753.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #15	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3618.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #16	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3772.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #17	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3764.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #18	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3926.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #19	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3611.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #2	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3666.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #20	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3761.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #21	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3769.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #22	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3923.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #23	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3784.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #24	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3952.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #25	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3956.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #26	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3635.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #27	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3625.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #28	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3777.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #29	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3632.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #3	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3638.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #30	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3794.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #31	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3790.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #32	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3948.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #33	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3614.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #34	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3766.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #35	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3759.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #36	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3911.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #37	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3792.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #38	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3955.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #39	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3945.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #4	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3795.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #40	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3587.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #41	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3743.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #42	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3756.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #43	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3916.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #44	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3759.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #45	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3940.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #46	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3928.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #47	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3759.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #48	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3918.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #49	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3924.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #5	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3648.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #50	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3945.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #6	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3642.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #7	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3777.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #8	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3655.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,4TMS,isomer #9	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3812.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3581.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #10	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #11	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3866.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #12	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3728.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #13	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3921.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #14	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3890.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #15	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3550.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #16	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3685.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #17	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3682.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #18	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3865.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #19	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3703.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #2	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3565.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #20	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3898.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #21	CC(O)=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3872.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #22	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3695.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #23	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C	3874.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #24	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3871.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #25	CC(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3889.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #26	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3546.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #27	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3699.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #28	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3688.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #29	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3883.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #3	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3700.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #30	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3699.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #31	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3914.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #32	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3888.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #33	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3681.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #34	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3884.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #35	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3856.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #36	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3895.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #37	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3672.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #38	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3869.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #39	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3864.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #4	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3568.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #40	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3878.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #41	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3864.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #5	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3737.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #6	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3707.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #7	CC(=N[C@@H](CO[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3897.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #8	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3579.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,5TMS,isomer #9	CC(=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3712.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #1	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	4041.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #2	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4057.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #3	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4044.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #4	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	4046.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #5	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4060.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #6	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4062.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,1TBDMS,isomer #7	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4182.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4146.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #10	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4136.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #11	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4289.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #12	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4122.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #13	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4114.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #14	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4114.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #15	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4259.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #16	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4124.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #17	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4141.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #18	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4268.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #19	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4136.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #2	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4129.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #20	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4285.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #21	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4286.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #22	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4361.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #3	CC(O)=N[C@@H](CO[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](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	4130.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #4	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4140.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #5	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4148.0	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #6	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4276.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #7	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4151.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #8	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,2TBDMS,isomer #9	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4147.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #1	CC(=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4287.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #10	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4257.7	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #11	CC(O)=N[C@@H](CO[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](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4275.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #12	CC(O)=N[C@@H](CO[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](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4394.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #13	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4253.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #14	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4404.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #15	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4404.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #16	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4523.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #17	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4275.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #18	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4300.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #19	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4254.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #2	CC(=N[C@@H](CO[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](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4269.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #20	CC(=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4402.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #21	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4264.2	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #22	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4248.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #23	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4371.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #24	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4254.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #25	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4408.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #26	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4383.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #27	CC(=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4536.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #28	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4239.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #29	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4251.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #3	CC(=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4290.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #30	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4379.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #31	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4222.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #32	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4380.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #33	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4353.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #34	CC(O)=N[C@@H](CO)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4491.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #35	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4259.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #36	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4399.1	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #37	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4379.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #38	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	4517.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #39	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4390.6	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #4	CC(=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4265.9	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #40	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4527.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #41	CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4532.3	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #5	CC(=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4410.5	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #6	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4262.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #7	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4264.8	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #8	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4242.4	Semi standard non polar	33892256
Ac-Ser-Asp-Lys-Pro-OH,3TBDMS,isomer #9	CC(O)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	4385.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9113300000-44201d9589c7af92a540	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (2 TMS) - 70eV, Positive	splash10-05nu-9112142000-8351b28eb38072a72cd3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_4_40) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_4_41) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_27) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_37) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS (TMS_5_38) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH GC-MS ("Ac-Ser-Asp-Lys-Pro-OH,3TMS,#28" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Ac-Ser-Asp-Lys-Pro-OH 10V, Positive-QTOF	splash10-0fkc-0122900000-92c3e705ffda15245de6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 20V, Positive-QTOF	splash10-0hfy-7894300000-2cc2a25cff5f6a72187a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 40V, Positive-QTOF	splash10-014u-9850000000-1bbdfe11cf0b25896dba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 10V, Negative-QTOF	splash10-06rl-0001900000-7391facd8a03e46ee2c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 20V, Negative-QTOF	splash10-03di-1202900000-c6ef2d34ccc4744798f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 40V, Negative-QTOF	splash10-08fv-6921000000-6fcef50bdb8471c5f5df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 10V, Negative-QTOF	splash10-000i-1624900000-d17315825b4158fa407b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 20V, Negative-QTOF	splash10-05al-9328500000-48bfea7d71c6e2fb93b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 40V, Negative-QTOF	splash10-01ox-9400000000-479c158f2b45e6af28b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 10V, Positive-QTOF	splash10-009g-0001900000-cd1d636e17887e02b348	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 20V, Positive-QTOF	splash10-00os-7104900000-39afb5e1a297974322fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ac-Ser-Asp-Lys-Pro-OH 40V, Positive-QTOF	splash10-014m-9320000000-ff80ee08bb75abb5046a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65938

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ac-Ser-Asp-Lys-Pro-OH (HMDB0062552)

MOL for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

3D MOL for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

3D SDF for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

3D-SDF for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

PDB for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

3D PDB for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

SMILES for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

INCHI for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

Structure for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

3D Structure for HMDB0062552 (Ac-Ser-Asp-Lys-Pro-OH)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra