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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:13 UTC

Update Date

2021-09-26 23:06:00 UTC

HMDB ID

HMDB0253033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Val-Gly-Val-Ala-Pro-Gly

Description

2-({[1-(2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)acetic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({[1-(2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-gly-val-ala-pro-gly is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-Gly-Val-Ala-Pro-Gly is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113122D          

 35 35  0  0  0  0            999 V2000
   -1.8748   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7362   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -8.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339   -8.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6923   -9.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  9 10  2  0  0  0  0
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 16 18  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END

HMDB0253033
     RDKit          3D
Val-Gly-Val-Ala-Pro-Gly
 73 73  0  0  0  0  0  0  0  0999 V2000
    2.2534   -2.4619   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -0.9549   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.5561    0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.1888   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.2366   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.2554    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.5894    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.6133   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.3560   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.9537   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619    1.2039   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.1685   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -0.8026   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -0.8760   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718   -2.2026   -1.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -1.1061    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.1716    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9997   -1.7661    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.6255    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.0851    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -0.2592    3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -0.1970   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.5401    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -0.2867   -1.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.1505   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1609    0.4931   -2.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.2420   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.4432   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    2.0963    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    1.9233   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    3.0916    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    3.3991    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7912    2.7044    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4718    4.4339    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2207   -2.0571   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -2.8152   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -1.7396    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    0.6106    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -0.1011    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9422   -2.8555    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -1.3292    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8608   -2.1276    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -2.3312    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8442   -0.5997    4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.8273    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.8326    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2256   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.1603   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -1.3736   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.2143   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    1.4789   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.4352   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -0.5786   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    1.4293   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.9861    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.8500    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    5.0169    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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  6 19  1  0
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  2 22  1  0
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 31 70  1  0
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 32 72  1  0
 35 73  1  0
M  END


  Mrv1652309112113122D          

 35 35  0  0  0  0            999 V2000
   -1.8748   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4133   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5208   -8.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339   -8.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4459   -8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N6O7/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)

> <INCHI_KEY>
RLCSROTYKMPBDL-UHFFFAOYSA-N

> <FORMULA>
C22H38N6O7

> <MOLECULAR_WEIGHT>
498.581

> <EXACT_MASS>
498.280197588

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.6829808553888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)acetamido]-3-methylbutanamido}propanoyl)pyrrolidin-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-4.615826805228574

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.008274668818329

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.54813324027851

> <JCHEM_PKA_STRONGEST_BASIC>
8.213722406404889

> <JCHEM_POLAR_SURFACE_AREA>
200.03

> <JCHEM_REFRACTIVITY>
123.67679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-(2-{2-[2-(2-amino-3-methylbutanamido)acetamido]-3-methylbutanamido}propanoyl)pyrrolidin-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253033
     RDKit          3D
Val-Gly-Val-Ala-Pro-Gly
 73 73  0  0  0  0  0  0  0  0999 V2000
    2.2534   -2.4619   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -0.9549   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.5561    0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.1888   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.2366   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.2554    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.5894    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.6133   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.3560   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.9537   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619    1.2039   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.1685   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -0.8026   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -0.8760   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718   -2.2026   -1.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -1.1061    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.1716    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9997   -1.7661    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.6255    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.0851    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -0.2592    3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -0.1970   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.5401    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -0.2867   -1.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.1505   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.6053   -3.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    0.4931   -2.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.2420   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.4432   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    2.0963    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    1.9233   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    3.0916    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    3.3991    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7912    2.7044    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4718    4.4339    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -2.9342   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -2.5474   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -2.8719    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.7868   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.5371    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.2702    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0272    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    3.0523   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.8587   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685    1.7152   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -0.3474   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -2.0571   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -2.8152   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -1.7396    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    0.6106    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -0.1011    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.8782    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9422   -2.8555    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -1.3292    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2090   -1.4951    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7131    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -2.1276    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -2.3312    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.7884    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.5997    4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.8273    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.8326    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2256   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.1603   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -1.3736   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.2143   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    1.4789   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.4352   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -0.5786   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    1.4293   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.9861    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.8500    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    5.0169    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 35 73  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.500 -14.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.166 -14.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.166 -12.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.832 -14.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.501 -14.216   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.501 -12.676   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.835 -14.986   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.169 -14.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.502 -14.986   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.502 -16.526   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.836 -14.216   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.170 -14.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.170 -16.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.503 -17.296   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.836 -17.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.503 -14.216   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.503 -12.676   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       9.837 -14.986   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.171 -14.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.171 -12.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.504 -14.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.504 -16.526   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.838 -14.216   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.999 -12.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.505 -12.364   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.275 -13.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.245 -14.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.565 -16.349   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.421 -17.379   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      17.030 -16.824   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.174 -15.794   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.639 -16.270   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.783 -15.239   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.959 -17.776   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.832 -16.526   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    4                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0253033
HETATM    1  C1  UNL     1       2.253  -2.462  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.983  -0.955  -0.723  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.943  -0.556   0.178  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.359  -0.189  -0.199  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.661  -0.237  -1.439  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.386   0.255   0.828  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.635   0.589   0.186  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.842   1.613  -0.707  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.855   2.356  -1.035  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.113   1.954  -1.332  1.00  0.00           C  
HETATM   11  N3  UNL     1      -5.262   1.204  -0.990  1.00  0.00           N  
HETATM   12  C7  UNL     1      -5.418  -0.169  -1.235  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.499  -0.803  -1.811  1.00  0.00           O  
HETATM   14  C8  UNL     1      -6.662  -0.876  -0.824  1.00  0.00           C  
HETATM   15  N4  UNL     1      -6.672  -2.203  -1.440  1.00  0.00           N  
HETATM   16  C9  UNL     1      -6.674  -1.106   0.673  1.00  0.00           C  
HETATM   17  C10 UNL     1      -6.603   0.172   1.457  1.00  0.00           C  
HETATM   18  C11 UNL     1      -8.000  -1.766   1.047  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.409  -0.626   1.980  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.753  -2.085   1.623  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.323  -0.259   3.100  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.257  -0.197  -0.453  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.199   0.540   0.550  1.00  0.00           O  
HETATM   24  N5  UNL     1       4.420  -0.287  -1.228  1.00  0.00           N  
HETATM   25  C16 UNL     1       4.434  -1.150  -2.434  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.475  -0.605  -3.346  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.161   0.493  -2.615  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.746   0.242  -1.179  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.966   1.443  -0.365  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.038   2.096   0.151  1.00  0.00           O  
HETATM   31  N6  UNL     1       7.285   1.923  -0.123  1.00  0.00           N  
HETATM   32  C21 UNL     1       7.522   3.092   0.699  1.00  0.00           C  
HETATM   33  C22 UNL     1       8.978   3.399   0.759  1.00  0.00           C  
HETATM   34  O6  UNL     1       9.791   2.704   0.098  1.00  0.00           O  
HETATM   35  O7  UNL     1       9.472   4.434   1.531  1.00  0.00           O  
HETATM   36  H1  UNL     1       2.247  -2.934  -1.563  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.267  -2.547  -0.126  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.472  -2.872   0.087  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.708  -0.787  -1.764  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.190  -0.537   1.189  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.951   1.270   1.119  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.438  -0.027   0.464  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.361   3.052  -1.218  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.918   1.859  -2.464  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.069   1.715  -0.523  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.582  -0.347  -1.114  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.221  -2.057  -2.380  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.031  -2.815  -0.911  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.809  -1.740   0.940  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.605   0.611   1.505  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.852  -0.101   2.532  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.420   0.878   1.182  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.942  -2.855   0.888  1.00  0.00           H  
HETATM   54  H19 UNL     1      -8.804  -1.329   0.410  1.00  0.00           H  
HETATM   55  H20 UNL     1      -8.209  -1.495   2.105  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.374  -0.713   2.415  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.861  -2.128   1.578  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.387  -2.331   0.607  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.433  -2.788   2.397  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.844  -0.600   4.060  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.478   0.827   3.234  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.290  -0.833   3.059  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.466  -1.226  -2.911  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.766  -2.160  -2.070  1.00  0.00           H  
HETATM   65  H30 UNL     1       6.239  -1.374  -3.640  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.073  -0.214  -4.313  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.845   1.479  -2.930  1.00  0.00           H  
HETATM   68  H33 UNL     1       7.269   0.435  -2.648  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.449  -0.579  -0.813  1.00  0.00           H  
HETATM   70  H35 UNL     1       8.077   1.429  -0.543  1.00  0.00           H  
HETATM   71  H36 UNL     1       6.996   3.986   0.364  1.00  0.00           H  
HETATM   72  H37 UNL     1       7.172   2.850   1.759  1.00  0.00           H  
HETATM   73  H38 UNL     1       8.847   5.017   2.047  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   22   39
CONECT    3    4   40
CONECT    4    5    5    6
CONECT    6    7   19   41
CONECT    7    8   42
CONECT    8    9    9   10
CONECT   10   11   43   44
CONECT   11   12   45
CONECT   12   13   13   14
CONECT   14   15   16   46
CONECT   15   47   48
CONECT   16   17   18   49
CONECT   17   50   51   52
CONECT   18   53   54   55
CONECT   19   20   21   56
CONECT   20   57   58   59
CONECT   21   60   61   62
CONECT   22   23   23   24
CONECT   24   25   28
CONECT   25   26   63   64
CONECT   26   27   65   66
CONECT   27   28   67   68
CONECT   28   29   69
CONECT   29   30   30   31
CONECT   31   32   70
CONECT   32   33   71   72
CONECT   33   34   34   35
CONECT   35   73
END

HMDB0253033
     RDKit          3D
Val-Gly-Val-Ala-Pro-Gly
 73 73  0  0  0  0  0  0  0  0999 V2000
    2.2534   -2.4619   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -0.9549   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.5561    0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.1888   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.2366   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.2554    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.5894    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.6133   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.3560   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.9537   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619    1.2039   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.1685   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -0.8026   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -0.8760   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718   -2.2026   -1.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -1.1061    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.1716    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9997   -1.7661    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.6255    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.0851    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -0.2592    3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -0.1970   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.5401    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -0.2867   -1.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.1505   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.6053   -3.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    0.4931   -2.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.2420   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.4432   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    2.0963    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    1.9233   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    3.0916    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    3.3991    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7912    2.7044    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4718    4.4339    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -2.9342   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -2.5474   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -2.8719    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.7868   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.5371    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.2702    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0272    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    3.0523   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.8587   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685    1.7152   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -0.3474   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -2.0571   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -2.8152   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -1.7396    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    0.6106    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -0.1011    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.8782    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9422   -2.8555    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -1.3292    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2090   -1.4951    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7131    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -2.1276    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -2.3312    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.7884    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.5997    4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.8273    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.8326    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2256   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.1603   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -1.3736   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.2143   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    1.4789   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.4352   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -0.5786   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    1.4293   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.9861    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.8500    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    5.0169    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 35 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({[1-(2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)acetate	Generator

Chemical Formula

C₂₂H₃₈N₆O₇

Average Molecular Weight

498.581

Monoisotopic Molecular Weight

498.280197588

IUPAC Name

2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)acetamido]-3-methylbutanamido}propanoyl)pyrrolidin-2-yl]formamido}acetic acid

Traditional Name

{[1-(2-{2-[2-(2-amino-3-methylbutanamido)acetamido]-3-methylbutanamido}propanoyl)pyrrolidin-2-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C22H38N6O7/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)

InChI Key

RLCSROTYKMPBDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acyl-amine
Fatty amide
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	-4.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	123.68 m³·mol⁻¹	ChemAxon
Polarizability	50.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.696	30932474
DeepCCS	[M-H]-	216.301	30932474
DeepCCS	[M-2H]-	249.183	30932474
DeepCCS	[M+Na]+	224.708	30932474
AllCCS	[M+H]+	215.4	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	216.9	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Val-Gly-Val-Ala-Pro-Gly	CC(C)C(N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(O)=O	4487.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly	CC(C)C(N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(O)=O	3153.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly	CC(C)C(N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(O)=O	3977.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3896.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3669.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5995.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3912.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3682.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5854.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3808.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3763.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	6375.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3727.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3775.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	6445.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3807.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3778.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	6315.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3782.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3697.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	6547.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3771.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3712.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	6480.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3840.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3678.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	6408.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3818.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3670.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	6568.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3776.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3699.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	6631.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3808.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3767.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	6460.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3814.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3690.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6546.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C	3892.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C	3656.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C	5935.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3848.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3691.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5986.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3927.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3707.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5965.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4032.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3734.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	6052.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3799.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3693.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	5442.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3694.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3735.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6161.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3705.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3799.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6022.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3925.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3769.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	5520.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3815.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3744.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5441.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3774.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3727.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5448.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3827.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3708.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C	5335.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3740.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3751.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5467.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3877.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3800.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5546.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3772.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3738.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5371.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3931.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3804.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5535.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3775.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3717.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5470.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3824.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3751.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5362.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3935.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3781.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5444.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3705.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3819.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	6028.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3764.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3814.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5907.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3686.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3825.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5970.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3744.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3752.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	6046.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3730.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5459.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3934.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3760.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5552.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3789.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3700.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	5406.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3725.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3791.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	6042.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3705.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3732.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	6186.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3729.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3710.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	6106.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3671.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3798.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	6098.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #1	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3892.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #1	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3807.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #1	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	5094.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3880.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3805.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	5059.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3668.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3854.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5737.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #12	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3698.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #12	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3841.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #12	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5671.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #13	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3680.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #13	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3791.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #13	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5783.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #14	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3640.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #14	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3845.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #14	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	5720.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #15	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3879.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #15	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3852.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #15	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5110.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #16	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3905.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #16	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3858.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #16	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	5111.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #17	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3923.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #17	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3826.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #17	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5025.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #18	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3720.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #18	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3812.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #18	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5039.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #19	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3779.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #19	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3809.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #19	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4954.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3726.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3788.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5014.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #20	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3752.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #20	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3793.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #20	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4953.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #21	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3861.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #21	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3864.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #21	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5121.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #22	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3711.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #22	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3813.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #22	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	4975.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #23	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3877.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #23	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3852.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #23	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5047.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #24	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3906.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #24	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3857.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #24	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	5047.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #25	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3697.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #25	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3875.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #25	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5619.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3723.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3770.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5012.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3745.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	3748.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	4959.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #5	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3693.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #5	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3788.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #5	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5030.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #6	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3860.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #6	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3829.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #6	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5108.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3724.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3767.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4980.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3870.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3832.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	5106.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #9	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3717.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #9	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3780.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,4TMS,isomer #9	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4978.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #1	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3855.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #1	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3900.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #1	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4706.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #10	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3851.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #10	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3894.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #10	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4691.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3692.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3917.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5420.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #12	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3904.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #12	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3925.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #12	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4678.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #13	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3897.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #13	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3938.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #13	CC(C)C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4752.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #14	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3923.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #14	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3932.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #14	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4694.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3722.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3892.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #15	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4635.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3867.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	3933.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	4696.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #2	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3868.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #2	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3909.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #2	CC(C)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4724.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #3	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3883.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #3	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3870.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #3	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4672.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3682.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3868.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4660.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3697.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3857.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4622.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3714.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3838.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4604.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3829.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	3906.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	4718.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #8	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3667.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #8	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3853.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #8	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4626.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3841.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3888.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,5TMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4674.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4348.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4003.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #1	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	5724.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4329.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4023.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #10	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5647.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4321.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4105.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #11	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	6146.0	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4283.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4110.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #12	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	6190.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4302.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4120.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #13	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	6115.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4335.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4038.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #14	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	6254.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4316.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4046.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #15	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	6209.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4339.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4023.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #16	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	6169.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4328.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4013.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #2	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	6265.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4319.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4030.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #3	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	6300.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4320.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4107.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	6202.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4301.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4035.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6256.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C	4343.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C	4001.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C	5702.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4338.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4023.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #7	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5716.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4359.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4049.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #8	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5722.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4468.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4059.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,2TBDMS,isomer #9	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5808.6	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4488.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4173.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	5279.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4437.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4203.2	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #10	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5888.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4429.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4269.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #11	CC(NC(=O)C(NC(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5821.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4643.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4238.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #12	CC(C)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5350.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #13	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4496.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #13	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4235.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #13	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5302.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #14	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4489.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #14	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4212.6	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #14	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5303.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #15	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4481.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #15	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4190.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #15	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	5238.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4452.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4227.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #16	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5314.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4623.9	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4253.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #17	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5348.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4469.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4197.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #18	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5248.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4646.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4273.9	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #19	CC(NC(=O)C(NC(=O)CN(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5372.3	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4475.7	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4178.8	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #2	CC(NC(=O)C(C(C)C)N(C(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	5281.8	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4471.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4223.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #20	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5262.2	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4626.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4238.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #21	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5306.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4453.8	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4297.4	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #22	CC(C)C(N)C(=O)N(CC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5827.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4469.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4284.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #23	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5753.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4432.6	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4279.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #24	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5789.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4490.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4230.3	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #25	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5829.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4487.1	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4202.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #3	CC(NC(=O)C(NC(=O)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	5294.4	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4623.4	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4214.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #4	CC(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	5351.1	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4450.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4173.1	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #5	CC(NC(=O)C(NC(=O)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5261.7	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4468.5	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4268.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #6	CC(C)C(N)C(=O)N(CC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5827.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4465.2	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	4213.0	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #7	CC(C)C(N)C(=O)NCC(=O)N(C(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5906.5	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4452.0	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4196.5	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #8	CC(C)C(N)C(=O)NCC(=O)NC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	5859.9	Standard polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4432.3	Semi standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4260.7	Standard non polar	33892256
Val-Gly-Val-Ala-Pro-Gly,3TBDMS,isomer #9	CC(NC(=O)C(C(C)C)N(C(=O)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	5859.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-9552400000-72a02e5bd0674f77aa79	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Gly-Val-Ala-Pro-Gly GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 10V, Positive-QTOF	splash10-0005-1261900000-1c31ba1f16a0cf66a988	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 20V, Positive-QTOF	splash10-00dl-7942100000-7dc26fd23c83167363e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 40V, Positive-QTOF	splash10-059f-9831000000-26c21bdbbeda67d11033	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 10V, Negative-QTOF	splash10-0002-4400900000-c83a2b23bf953ee6330e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 20V, Negative-QTOF	splash10-0a4l-9613100000-8d7a2419466c44758b11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Gly-Val-Ala-Pro-Gly 40V, Negative-QTOF	splash10-052f-9210000000-18aa138f40c21492544f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4187972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5008460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Val-Gly-Val-Ala-Pro-Gly (HMDB0253033)

MOL for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

3D MOL for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

3D SDF for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

3D-SDF for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

PDB for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

3D PDB for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

SMILES for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

INCHI for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

Structure for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

3D Structure for HMDB0253033 (Val-Gly-Val-Ala-Pro-Gly)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra