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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:54 UTC

Update Date

2021-09-26 22:52:09 UTC

HMDB ID

HMDB0244421

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Val-Pro-Asp-Pro-Arg

Description

Val-Pro-Asp-Pro-Arg, also known as enterostatin-VPDPR, 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 a significant number of articles have been published on Val-Pro-Asp-Pro-Arg. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-pro-asp-pro-arg is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-Pro-Asp-Pro-Arg 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

  Mrv1652309102123352D          

 41 42  0  0  0  0            999 V2000
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 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  4 41  1  0  0  0  0
M  END

HMDB0244421
     RDKit          3D
Val-Pro-Asp-Pro-Arg
 83 84  0  0  0  0  0  0  0  0999 V2000
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 41 83  1  0
M  END

  Mrv1652309102123352D          

 41 42  0  0  0  0            999 V2000
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   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -4.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244421

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N8O8/c1-13(2)19(26)23(39)33-11-5-8-17(33)21(37)31-15(12-18(34)35)22(38)32-10-4-7-16(32)20(36)30-14(24(40)41)6-3-9-29-25(27)28/h13-17,19H,3-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,34,35)(H,40,41)(H4,27,28,29)

> <INCHI_KEY>
KONFXBWESLMOCK-UHFFFAOYSA-N

> <FORMULA>
C25H42N8O8

> <MOLECULAR_WEIGHT>
582.659

> <EXACT_MASS>
582.312560344

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20765055588045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-6.807067015142419

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8522860700599417

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2388458824427424

> <JCHEM_PKA_STRONGEST_BASIC>
11.232979237278181

> <JCHEM_POLAR_SURFACE_AREA>
263.84000000000003

> <JCHEM_REFRACTIVITY>
143.22910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244421
     RDKit          3D
Val-Pro-Asp-Pro-Arg
 83 84  0  0  0  0  0  0  0  0999 V2000
   -7.6300    2.0317   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266    0.8976    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3108   -0.3244   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0511    0.6994    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523    1.9870    1.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    0.4904    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    1.5306    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.7756    0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -2.0380    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -2.8106   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -2.1254   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.2956    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4514    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    0.6143    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.6792   -0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.2534   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    1.5282   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    1.2125   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.0639   -3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.0682   -3.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.3468    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.3804    1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.1163    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.0533    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.2552    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    2.5489    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.0887    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.3437    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4169    3.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.4189    1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -1.1853    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -0.6292   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -1.3695   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -0.6675   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574   -1.2950   -2.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590   -0.6553   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    0.6494   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716   -1.2771   -2.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5932    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -2.9407    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -3.6369    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652    2.3755   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    2.9065   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.7176   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9973    1.2159    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7637   -1.1297   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163   -0.1112   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318   -0.6818   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376   -0.0581    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0150    2.3949    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.7975    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620   -1.9090    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -2.4871    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097   -2.7432   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -3.8506   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.8333   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -1.4292   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -2.1035    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.5187   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.1640   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.9370   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    2.3707   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.4020   -4.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.7834    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    2.2543   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    4.0004    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    3.6838    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.7346    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    2.8734    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.6317    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.4871    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.0756    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.6670   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    0.4272   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -1.3921    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -2.4234   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3788   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -0.6860   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    0.8263   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6359    1.5126   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -1.0841   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317   -1.9198   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -4.1760    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 12  8  1  0
 27 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
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 27 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
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 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      10.467  -4.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.935  -4.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.030  -3.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.309  -6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.777  -6.472   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.872  -5.226   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.151  -7.879   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.921  -9.213   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.890 -10.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.483  -9.731   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.644  -8.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.500  -7.169   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.035  -7.645   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.820  -5.663   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.676  -4.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.211  -5.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.891  -6.614   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.211  -8.121   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.574  -7.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.461  -2.650   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.851  -2.095   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.606   0.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.346   1.746   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.680  -0.564   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.348   0.206   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.016   0.206   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      12.682  -2.104   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.013   1.746   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.680   2.516   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.347   2.516   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       9.214  -7.557   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    4                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0244421
HETATM    1  C1  UNL     1      -7.630   2.032  -0.829  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.027   0.898   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.311  -0.324  -0.717  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.051   0.699   1.225  1.00  0.00           C  
HETATM    5  N1  UNL     1      -7.052   1.987   1.977  1.00  0.00           N  
HETATM    6  C5  UNL     1      -5.659   0.490   0.814  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.968   1.531   0.609  1.00  0.00           O  
HETATM    8  N2  UNL     1      -5.083  -0.776   0.645  1.00  0.00           N  
HETATM    9  C6  UNL     1      -5.819  -2.038   0.899  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.481  -2.811  -0.364  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.246  -2.125  -0.969  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.825  -1.296   0.222  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.676  -0.451   0.094  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.650   0.614   0.806  1.00  0.00           O  
HETATM   15  N3  UNL     1      -1.565  -0.679  -0.746  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.471   0.253  -0.779  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.996   1.528  -1.363  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.494   1.213  -2.749  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.031   2.064  -3.498  1.00  0.00           O  
HETATM   20  O4  UNL     1      -1.365  -0.068  -3.242  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.184   0.347   0.525  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.333  -0.380   1.452  1.00  0.00           O  
HETATM   23  N4  UNL     1       1.294   1.116   0.892  1.00  0.00           N  
HETATM   24  C15 UNL     1       2.146   2.053   0.203  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.011   3.255   1.148  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.123   2.549   2.518  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.891   1.089   2.253  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.172   0.344   2.197  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.949   0.417   3.176  1.00  0.00           O  
HETATM   30  N5  UNL     1       3.503  -0.419   1.082  1.00  0.00           N  
HETATM   31  C20 UNL     1       4.732  -1.185   0.885  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.502  -0.629  -0.276  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.754  -1.370  -0.538  1.00  0.00           C  
HETATM   34  C23 UNL     1       7.427  -0.667  -1.730  1.00  0.00           C  
HETATM   35  N6  UNL     1       8.657  -1.295  -2.115  1.00  0.00           N  
HETATM   36  C24 UNL     1       9.759  -0.655  -1.978  1.00  0.00           C  
HETATM   37  N7  UNL     1       9.779   0.649  -1.457  1.00  0.00           N  
HETATM   38  N8  UNL     1      10.972  -1.277  -2.365  1.00  0.00           N  
HETATM   39  C25 UNL     1       4.369  -2.593   0.659  1.00  0.00           C  
HETATM   40  O7  UNL     1       3.131  -2.941   0.642  1.00  0.00           O  
HETATM   41  O8  UNL     1       5.249  -3.637   0.456  1.00  0.00           O  
HETATM   42  H1  UNL     1      -8.565   2.375  -1.331  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.231   2.906  -0.276  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.949   1.718  -1.648  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.997   1.216   0.555  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.764  -1.130  -0.070  1.00  0.00           H  
HETATM   47  H6  UNL     1      -9.116  -0.111  -1.484  1.00  0.00           H  
HETATM   48  H7  UNL     1      -7.432  -0.682  -1.284  1.00  0.00           H  
HETATM   49  H8  UNL     1      -7.438  -0.058   1.905  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.015   2.395   1.913  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.850   1.798   2.982  1.00  0.00           H  
HETATM   52  H11 UNL     1      -6.862  -1.909   1.110  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.255  -2.487   1.781  1.00  0.00           H  
HETATM   54  H13 UNL     1      -6.310  -2.743  -1.052  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.162  -3.851  -0.122  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.475  -2.833  -1.271  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.537  -1.429  -1.777  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.525  -2.103   0.999  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.540  -1.519  -1.335  1.00  0.00           H  
HETATM   60  H19 UNL     1       0.346  -0.164  -1.473  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.882   1.937  -0.828  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.280   2.371  -1.388  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.923  -0.402  -4.013  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.239   1.783   0.272  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.949   2.254  -0.827  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.795   4.000   0.999  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.987   3.684   1.091  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.079   2.735   3.008  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.263   2.873   3.186  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.176   0.632   2.969  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.813  -0.487   0.285  1.00  0.00           H  
HETATM   72  H31 UNL     1       5.324  -1.076   1.809  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.875  -0.667  -1.195  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.781   0.427  -0.034  1.00  0.00           H  
HETATM   75  H34 UNL     1       7.491  -1.392   0.273  1.00  0.00           H  
HETATM   76  H35 UNL     1       6.620  -2.423  -0.881  1.00  0.00           H  
HETATM   77  H36 UNL     1       7.602   0.379  -1.442  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.733  -0.686  -2.583  1.00  0.00           H  
HETATM   79  H38 UNL     1       9.945   0.826  -0.425  1.00  0.00           H  
HETATM   80  H39 UNL     1       9.636   1.513  -2.031  1.00  0.00           H  
HETATM   81  H40 UNL     1      11.830  -1.084  -1.809  1.00  0.00           H  
HETATM   82  H41 UNL     1      11.032  -1.920  -3.188  1.00  0.00           H  
HETATM   83  H42 UNL     1       5.722  -4.176   1.139  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4   45
CONECT    3   46   47   48
CONECT    4    5    6   49
CONECT    5   50   51
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58
CONECT   13   14   14   15
CONECT   15   16   59
CONECT   16   17   21   60
CONECT   17   18   61   62
CONECT   18   19   19   20
CONECT   20   63
CONECT   21   22   22   23
CONECT   23   24   27
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70
CONECT   28   29   29   30
CONECT   30   31   71
CONECT   31   32   39   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35   77   78
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   79   80
CONECT   38   81   82
CONECT   39   40   40   41
CONECT   41   83
END

HMDB0244421
     RDKit          3D
Val-Pro-Asp-Pro-Arg
 83 84  0  0  0  0  0  0  0  0999 V2000
   -7.6300    2.0317   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266    0.8976    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3108   -0.3244   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0511    0.6994    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523    1.9870    1.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    0.4904    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    1.5306    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.7756    0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -2.0380    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -2.8106   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -2.1254   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.2956    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4514    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    0.6143    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.6792   -0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.2534   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    1.5282   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    1.2125   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.0639   -3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.0682   -3.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.3468    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.3804    1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.1163    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.0533    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.2552    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    2.5489    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.0887    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.3437    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4169    3.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.4189    1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -1.1853    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -0.6292   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -1.3695   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -0.6675   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574   -1.2950   -2.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590   -0.6553   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    0.6494   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716   -1.2771   -2.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5932    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -2.9407    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -3.6369    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652    2.3755   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    2.9065   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.7176   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9973    1.2159    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7637   -1.1297   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163   -0.1112   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318   -0.6818   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376   -0.0581    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0150    2.3949    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.7975    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620   -1.9090    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -2.4871    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097   -2.7432   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -3.8506   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.8333   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -1.4292   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -2.1035    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.5187   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.1640   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.9370   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    2.3707   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.4020   -4.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.7834    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    2.2543   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    4.0004    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    3.6838    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.7346    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    2.8734    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.6317    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.4871    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.0756    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.6670   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    0.4272   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -1.3921    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -2.4234   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3788   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -0.6860   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    0.8263   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6359    1.5126   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -1.0841   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317   -1.9198   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -4.1760    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 12  8  1  0
 27 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({1-[2-({[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-carboxypropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-5-carbamimidamidopentanoate	HMDB
Enterostatin-VPDPR	MeSH
VPDPR	MeSH
Enterostatin, VPDPR	MeSH
Valyl-prolyl-aspartyl-prolyl-arginine	MeSH

Chemical Formula

C₂₅H₄₂N₈O₈

Average Molecular Weight

582.659

Monoisotopic Molecular Weight

582.312560344

IUPAC Name

2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

Traditional Name

2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H42N8O8/c1-13(2)19(26)23(39)33-11-5-8-17(33)21(37)31-15(12-18(34)35)22(38)32-10-4-7-16(32)20(36)30-14(24(40)41)6-3-9-29-25(27)28/h13-17,19H,3-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,34,35)(H,40,41)(H4,27,28,29)

InChI Key

KONFXBWESLMOCK-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Amino acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Carboxylic acid
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Amine
Organooxygen compound
Primary amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-6.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	11.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	263.84 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	143.23 m³·mol⁻¹	ChemAxon
Polarizability	59.21 Å³	ChemAxon
Number of Rings	2	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]+	224.134	30932474
DeepCCS	[M-H]-	221.739	30932474
DeepCCS	[M-2H]-	254.621	30932474
DeepCCS	[M+Na]+	230.047	30932474
AllCCS	[M+H]+	230.0	32859911
AllCCS	[M+H-H2O]+	229.1	32859911
AllCCS	[M+NH4]+	230.7	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	227.1	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Val-Pro-Asp-Pro-Arg	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O	4259.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O	3938.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(O)=O	5062.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Val-Pro-Asp-Pro-Arg,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C	4618.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C	4298.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C	8741.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #10	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4737.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #10	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4435.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #10	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8915.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #11	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #11	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4441.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #11	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8865.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #12	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4753.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #12	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4555.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #12	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	8903.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #13	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4545.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #13	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4384.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #13	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	9031.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4868.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4319.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	8526.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4778.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4368.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8754.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #16	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4666.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #16	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4279.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #16	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8654.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4625.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4295.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8666.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4914.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4351.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	8522.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4741.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4385.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8853.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #2	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4699.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #2	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4401.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #2	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	8915.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4697.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4412.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8831.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4759.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4499.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	8841.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4561.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4356.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	9007.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #23	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	5102.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #23	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	4325.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #23	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	8276.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #24	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4993.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #24	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4441.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #24	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	8617.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #25	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4900.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #25	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4353.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #25	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8500.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4856.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4349.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8482.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4907.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4454.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	8514.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #28	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4835.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #28	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4396.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #28	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8732.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4778.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4402.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8718.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #3	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4520.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #3	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4358.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #3	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	9058.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #30	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4678.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #30	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4299.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #30	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8615.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #31	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4959.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #31	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4386.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #31	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8534.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4906.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4384.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8467.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4927.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4579.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	8390.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4763.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4417.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8806.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4814.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4542.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8853.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4762.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4547.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8803.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #4	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4494.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #4	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4387.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #4	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	9046.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O	4855.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O	4365.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #5	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O	8606.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #6	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4763.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #6	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4414.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #6	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	8821.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #7	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	4653.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #7	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	4323.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #7	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	8718.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	4615.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	4327.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C	8702.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	4909.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	4399.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,3TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	8602.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4713.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4336.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	8206.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #10	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	4925.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #10	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	4317.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #10	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	7806.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #11	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4835.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #11	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4438.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #11	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	8266.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #12	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4741.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #12	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4355.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #12	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8165.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4710.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4351.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #13	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8148.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4754.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4436.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #14	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	8175.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4703.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4414.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #15	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8437.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #16	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4667.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #16	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4419.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #16	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8424.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4567.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4321.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #17	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8327.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4807.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4367.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #18	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8160.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4775.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4365.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #19	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8094.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #2	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4682.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #2	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4397.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #2	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8473.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4797.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4538.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #20	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	8022.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4648.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4411.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #21	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8543.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4686.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4519.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #22	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8580.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #23	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4652.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #23	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4518.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #23	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8534.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #24	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4933.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #24	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4289.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #24	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	7718.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #25	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4846.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #25	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4403.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #25	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8197.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4746.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4324.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #26	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8097.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4707.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4330.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #27	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8106.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #28	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4765.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #28	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4405.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #28	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	8105.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4714.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4380.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #29	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8379.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4546.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4307.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8378.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #30	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4664.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #30	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4396.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #30	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8392.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #31	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4580.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #31	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4298.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #31	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	8296.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4813.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4333.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #32	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8090.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4768.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4348.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #33	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8051.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4805.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4493.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #34	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	7950.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4655.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4395.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #35	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	8513.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4699.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4482.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #36	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8525.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #37	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4647.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #37	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4500.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #37	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8505.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #38	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5005.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #38	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4376.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #38	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	7788.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #39	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4960.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #39	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4308.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #39	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7691.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4518.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4321.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8388.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #40	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4921.0	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #40	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4304.6	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #40	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7671.7	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #41	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4923.7	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #41	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4455.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #41	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	7553.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #42	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4896.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #42	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4436.8	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #42	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8160.5	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #43	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4853.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #43	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4433.0	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #43	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8151.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #44	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4923.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #44	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4530.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #44	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	8188.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #45	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4760.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #45	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4339.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #45	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8042.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #46	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4794.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #46	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4441.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #46	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8086.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #47	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4757.2	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #47	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4432.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #47	CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	8068.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #48	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4726.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #48	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4401.3	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #48	CC(C)C(C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	8334.0	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #49	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4840.5	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #49	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4355.9	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #49	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8027.6	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #5	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4770.3	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #5	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4343.4	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #5	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	8161.8	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #50	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4831.4	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #50	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4536.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #50	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7964.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #51	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4785.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #51	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4529.1	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #51	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7899.3	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #52	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4853.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #52	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4695.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #52	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	7854.1	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #53	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4730.1	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #53	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4512.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #53	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	8480.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #6	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4612.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #6	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4388.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #6	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8602.2	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #7	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4583.8	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #7	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4407.2	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #7	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8581.4	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #8	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4656.6	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #8	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4480.7	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #8	CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	8582.9	Standard polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4447.9	Semi standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4370.5	Standard non polar	33892256
Val-Pro-Asp-Pro-Arg,4TMS,isomer #9	CC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	8775.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Pro-Asp-Pro-Arg GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-Pro-Asp-Pro-Arg 10V, Positive-QTOF	splash10-001i-0000090000-5709d3cdf392b6f67a4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Pro-Asp-Pro-Arg 20V, Positive-QTOF	splash10-00yi-4132090000-75a68a5b81574fb6eff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Pro-Asp-Pro-Arg 40V, Positive-QTOF	splash10-00ea-9221000000-f6ee97f2fb5ff2691422	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Pro-Asp-Pro-Arg 10V, Negative-QTOF	splash10-001i-1000190000-2e1eef550f4a1c8a33f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Pro-Asp-Pro-Arg 20V, Negative-QTOF	splash10-0229-1111940000-fbda1c3b31eb534acd13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Pro-Asp-Pro-Arg 40V, Negative-QTOF	splash10-0006-9410100000-26f5a701d23106512a11	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

8135604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9959997

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-Pro-Asp-Pro-Arg (HMDB0244421)

MOL for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

3D MOL for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

3D SDF for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

3D-SDF for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

PDB for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

3D PDB for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

SMILES for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

INCHI for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

Structure for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

3D Structure for HMDB0244421 (Val-Pro-Asp-Pro-Arg)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra