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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:04:41 UTC

Update Date

2021-09-26 22:57:52 UTC

HMDB ID

HMDB0247925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-Asp-Glu-Val-Asp-CHO

Description

N-Acetyl-Asp-Glu-Val-Asp-CHO belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on N-Acetyl-Asp-Glu-Val-Asp-CHO. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-asp-glu-val-asp-cho is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-Asp-Glu-Val-Asp-CHO 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


  Mrv1652309112103042D          

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   10.9356    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8554    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0453    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0247925
     RDKit          3D
N-Acetyl-Asp-Glu-Val-Asp-CHO
 67 66  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112103042D          

 37 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0247925

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
LUOWSNAZOQEWCS-UHFFFAOYSA-N

> <FORMULA>
C21H30N4O12

> <MOLECULAR_WEIGHT>
530.487

> <EXACT_MASS>
530.186022422

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27969613031523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.699404808666666

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.954753710643203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4449770996107882

> <JCHEM_POLAR_SURFACE_AREA>
262.43999999999994

> <JCHEM_REFRACTIVITY>
118.09749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247925
     RDKit          3D
N-Acetyl-Asp-Glu-Val-Asp-CHO
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.3962   -0.4665   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -0.1938    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -0.3647    2.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    0.2389    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.5127    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    2.0246    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.7124    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.5177    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    3.5666    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -0.2323    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -0.9292   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.1150    1.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.7427    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.9393   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.9411    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -4.1267   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -4.1683   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -5.1611    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.0867    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    1.3284    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.4863   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.2475   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.2238    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -0.3958    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.8885   -0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    0.8748    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    2.2702    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596    3.2227    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    2.9401   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    4.5376    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    0.2807    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.1004   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3137    0.1349    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205    0.4949    1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -0.3038   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.2727   -2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.7259   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -1.3704    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692    0.4074   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.7795   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.3951   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.3204    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    2.3207    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.2177   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.2315   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.5340    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -1.2126    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -2.4613   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.6499   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -3.4184    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.5704    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -4.9993    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.4950    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2958   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    1.3910   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    0.2797    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    2.2999    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    2.5969    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    5.2159    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1185   -0.2909    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.3177   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.7185   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.3799   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.0141   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.4455   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.8618   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -2.0316   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      20.413   0.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.901   0.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.893  -0.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.397   1.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.884   2.085   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.380   3.540   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      15.876   0.921   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      14.364   1.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.356   0.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.844   0.339   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.836  -0.825   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.340   1.794   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.868   3.831   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.348   2.958   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.844   4.414   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      19.405   2.958   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      20.917   2.667   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.421   1.212   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.925   3.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.421   5.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.909   5.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.405   7.033   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.413   8.197   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.893   7.324   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      23.438   3.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      24.446   4.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.942   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.958   4.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.966   5.578   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.462   7.033   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.950   7.324   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      27.470   8.197   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      26.462   2.958   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      27.974   2.667   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      28.982   3.831   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.478   1.212   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0247925
HETATM    1  C1  UNL     1       8.396  -0.467  -0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.194  -0.194   0.761  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.296  -0.365   2.006  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.970   0.239   0.227  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.788   0.513   1.016  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.543   2.025   0.806  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.744   2.712   1.300  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.134   2.518   2.474  1.00  0.00           O  
HETATM    9  O3  UNL     1       6.443   3.567   0.480  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.581  -0.232   0.501  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.796  -0.929  -0.522  1.00  0.00           O  
HETATM   12  N2  UNL     1       2.334  -0.115   1.162  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.109  -0.743   0.841  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.353  -1.939  -0.079  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.171  -2.941   0.675  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.506  -4.127  -0.164  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.104  -4.168  -1.350  1.00  0.00           O  
HETATM   18  O6  UNL     1       3.241  -5.161   0.338  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.056   0.087   0.275  1.00  0.00           C  
HETATM   20  O7  UNL     1       0.255   1.328   0.065  1.00  0.00           O  
HETATM   21  N3  UNL     1      -1.204  -0.486  -0.045  1.00  0.00           N  
HETATM   22  C12 UNL     1      -2.307   0.247  -0.607  1.00  0.00           C  
HETATM   23  C13 UNL     1      -3.500   0.224   0.279  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.446  -0.396   1.364  1.00  0.00           O  
HETATM   25  N4  UNL     1      -4.710   0.888  -0.070  1.00  0.00           N  
HETATM   26  C14 UNL     1      -5.877   0.875   0.779  1.00  0.00           C  
HETATM   27  C15 UNL     1      -6.183   2.270   1.243  1.00  0.00           C  
HETATM   28  C16 UNL     1      -6.460   3.223   0.149  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.481   2.940  -1.068  1.00  0.00           O  
HETATM   30  O10 UNL     1      -6.716   4.538   0.522  1.00  0.00           O  
HETATM   31  C17 UNL     1      -7.013   0.281   0.011  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.830  -0.100  -1.197  1.00  0.00           O  
HETATM   33  C18 UNL     1      -8.314   0.135   0.625  1.00  0.00           C  
HETATM   34  O12 UNL     1      -8.520   0.495   1.801  1.00  0.00           O  
HETATM   35  C19 UNL     1      -2.747  -0.304  -1.944  1.00  0.00           C  
HETATM   36  C20 UNL     1      -1.672  -0.273  -2.980  1.00  0.00           C  
HETATM   37  C21 UNL     1      -3.254  -1.726  -1.821  1.00  0.00           C  
HETATM   38  H1  UNL     1       8.895  -1.370   0.398  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.069   0.407  -0.061  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.142  -0.779  -1.106  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.839   0.395  -0.815  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.903   0.320   2.093  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.603   2.321   1.308  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.437   2.218  -0.278  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.033   3.232  -0.299  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.321   0.534   2.016  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.761  -1.213   1.844  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.363  -2.461  -0.284  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.710  -1.650  -1.058  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.495  -3.418   1.494  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.016  -2.570   1.232  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.948  -4.999   1.018  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.351  -1.495   0.134  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.992   1.296  -0.724  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.742   1.391  -0.958  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.690   0.280   1.725  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.066   2.300   1.919  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.302   2.597   1.858  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.002   5.216   0.238  1.00  0.00           H  
HETATM   60  H23 UNL     1      -9.119  -0.291   0.059  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.596   0.318  -2.296  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.728   0.719  -3.502  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.658  -0.380  -2.543  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.909  -1.014  -3.767  1.00  0.00           H  
HETATM   65  H28 UNL     1      -2.530  -2.445  -2.252  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.265  -1.862  -2.256  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.368  -2.032  -0.743  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5   41
CONECT    5    6   10   42
CONECT    6    7   43   44
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   11   12
CONECT   12   13   46
CONECT   13   14   19   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   52
CONECT   19   20   20   21
CONECT   21   22   53
CONECT   22   23   35   54
CONECT   23   24   24   25
CONECT   25   26   55
CONECT   26   27   31   56
CONECT   27   28   57   58
CONECT   28   29   29   30
CONECT   30   59
CONECT   31   32   32   33
CONECT   33   34   34   60
CONECT   35   36   37   61
CONECT   36   62   63   64
CONECT   37   65   66   67
END

HMDB0247925
     RDKit          3D
N-Acetyl-Asp-Glu-Val-Asp-CHO
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.3962   -0.4665   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -0.1938    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -0.3647    2.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    0.2389    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.5127    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    2.0246    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.7124    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.5177    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    3.5666    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -0.2323    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -0.9292   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.1150    1.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.7427    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.9393   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.9411    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -4.1267   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -4.1683   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -5.1611    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.0867    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    1.3284    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.4863   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.2475   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.2238    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -0.3958    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.8885   -0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    0.8748    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    2.2702    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596    3.2227    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    2.9401   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    4.5376    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    0.2807    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.1004   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3137    0.1349    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205    0.4949    1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -0.3038   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.2727   -2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.7259   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -1.3704    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692    0.4074   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.7795   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.3951   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.3204    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    2.3207    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.2177   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.2315   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.5340    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -1.2126    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -2.4613   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.6499   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -3.4184    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.5704    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -4.9993    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.4950    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2958   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    1.3910   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    0.2797    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    2.2999    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    2.5969    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    5.2159    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1185   -0.2909    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.3177   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.7185   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.3799   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.0141   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.4455   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.8618   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -2.0316   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀N₄O₁₂

Average Molecular Weight

530.487

Monoisotopic Molecular Weight

530.186022422

IUPAC Name

3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

Traditional Name

3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O

InChI Identifier

InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)

InChI Key

LUOWSNAZOQEWCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Glutamic acid or derivatives
Aspartic acid or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Gamma-keto acid
Fatty acyl
N-acyl-amine
Keto acid
Fatty amide
Acetamide
Alpha-ketoaldehyde
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.87	ALOGPS
logP	-2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	262.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	118.1 m³·mol⁻¹	ChemAxon
Polarizability	49.28 Å³	ChemAxon
Number of Rings	0	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]+	208.214	30932474
DeepCCS	[M-H]-	205.819	30932474
DeepCCS	[M-2H]-	238.702	30932474
DeepCCS	[M+Na]+	214.127	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-Asp-Glu-Val-Asp-CHO	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O	5573.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O	2590.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O	4094.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #1	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C	4012.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #1	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C	3757.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #1	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C	6095.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #10	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3893.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #10	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3820.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #10	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5562.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3865.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3820.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5547.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3855.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3800.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5564.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #13	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3865.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #13	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3818.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #13	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5514.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3850.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3805.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5524.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3866.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3781.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5518.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #16	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3999.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #16	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3795.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #16	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6052.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #17	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	4008.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #17	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3804.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #17	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6024.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #18	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3991.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #18	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3782.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #18	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6025.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #19	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	4025.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #19	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3688.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #19	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	5804.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #2	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3825.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #2	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3787.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #2	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	5598.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #20	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3888.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #20	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3817.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #20	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5566.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3859.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3815.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5546.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3857.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3797.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5561.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #23	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3860.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #23	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3813.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #23	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5517.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3848.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3801.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5526.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3871.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3779.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5512.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #26	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4062.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #26	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3836.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #26	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5976.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4005.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3829.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5966.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4050.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3729.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5769.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #29	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4044.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #29	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3831.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #29	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5944.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3805.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3790.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	5552.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4042.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3738.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5738.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #31	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4057.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #31	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3712.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #31	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5737.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3903.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3847.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5535.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3836.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5550.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #34	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3886.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #34	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3833.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #34	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5530.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #35	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3912.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #35	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3832.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #35	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5501.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	4010.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3794.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6053.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #37	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	4011.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #37	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3801.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #37	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6027.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #38	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3988.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #38	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3783.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #38	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6041.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	4015.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3688.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	5808.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3820.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	3771.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C	5549.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #40	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3888.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #40	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3817.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #40	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5569.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #41	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3860.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #41	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3816.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #41	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5559.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3857.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3798.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5563.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #43	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3864.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #43	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3812.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #43	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5530.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #44	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3855.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #44	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3802.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #44	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5529.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3863.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3780.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5528.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4069.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3834.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5978.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4008.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3831.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5979.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4054.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3729.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5771.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4050.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3828.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5958.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #5	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C	3824.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #5	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C	3756.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #5	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C	5565.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #50	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4042.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #50	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3735.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #50	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5742.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #51	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4046.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #51	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3712.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #51	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5753.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #52	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3902.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #52	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3846.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #52	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5548.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #53	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3922.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #53	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3835.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #53	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5554.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #54	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3877.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #54	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3834.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #54	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5542.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #55	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3908.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #55	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3831.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #55	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5514.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4076.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3834.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	6021.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #57	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4013.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #57	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3833.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #57	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	6015.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #58	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4040.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #58	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3731.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #58	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5803.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #59	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4062.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #59	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3829.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #59	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	6001.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3997.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3794.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	6016.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #60	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4035.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #60	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3737.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #60	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5778.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #61	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4047.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #61	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3716.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #61	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5781.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #62	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3895.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #62	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3841.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #62	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5553.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #63	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3922.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #63	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3833.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #63	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5557.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #64	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3879.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #64	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3833.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #64	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5539.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #65	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3909.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #65	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3829.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #65	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5516.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #66	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4082.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #66	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3863.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #66	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5960.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #67	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4100.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #67	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3775.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #67	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5758.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #68	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4059.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #68	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3777.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #68	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5752.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #69	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4087.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #69	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3771.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #69	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5733.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #7	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3991.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #7	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3803.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #7	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	5982.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #70	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3920.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #70	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3860.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #70	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5546.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3971.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3780.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	5992.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	4022.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3685.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,4TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	5774.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #1	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3934.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #1	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3803.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #1	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	5631.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #10	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3786.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #10	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3815.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #10	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5044.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3974.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3843.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #11	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5572.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3961.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3842.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #12	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5565.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #13	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3959.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #13	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3742.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #13	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5353.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3976.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3843.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #14	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5535.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3938.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3756.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #15	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5312.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #16	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3971.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #16	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3728.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #16	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5307.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #17	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3880.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #17	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3892.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #17	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5104.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #18	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3840.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #18	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3879.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #18	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5127.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #19	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3842.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #19	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #19	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5091.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #2	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3913.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #2	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3814.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #2	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	5592.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #20	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3859.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #20	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #20	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5059.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3984.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3843.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #21	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5608.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3968.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3843.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #22	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5596.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #23	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3946.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #23	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3745.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #23	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5383.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3990.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3846.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #24	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5571.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3931.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3758.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #25	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5349.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #26	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3972.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #26	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3732.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #26	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5334.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3887.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #27	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5107.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3840.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3876.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #28	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5129.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #29	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3845.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #29	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3872.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #29	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5088.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3918.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	3800.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #3	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	5600.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3863.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3872.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #30	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5062.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #31	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4042.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #31	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3879.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #31	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5562.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4037.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3790.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #32	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5370.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4024.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3784.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #33	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5350.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #34	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4034.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #34	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3785.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #34	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5323.9	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #35	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3915.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #35	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3915.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #35	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5133.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3987.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3842.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #36	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5612.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #37	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3974.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #37	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3845.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #37	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5611.1	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #38	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3947.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #38	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3746.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #38	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5387.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3995.5	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3844.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #39	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5585.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3901.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	3705.9	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #4	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C	5362.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #40	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3927.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #40	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3753.2	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #40	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5352.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #41	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3960.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #41	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3733.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #41	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5355.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.8	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3884.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #42	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5124.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #43	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3843.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #43	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #43	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5135.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #44	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3842.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #44	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #44	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5107.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3859.6	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3868.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #45	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5077.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4047.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3880.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #46	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5574.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4042.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3789.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #47	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5374.6	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4022.9	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3787.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #48	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5366.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4034.0	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3782.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #49	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5338.4	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #5	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3799.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #5	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3847.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #5	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5120.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #50	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3912.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #50	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3911.5	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #50	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5148.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #51	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4058.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #51	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3878.6	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #51	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5610.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #52	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4029.4	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #52	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3790.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #52	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5406.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #53	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4012.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #53	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3789.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #53	CC(=O)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5394.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #54	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	4031.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #54	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3785.7	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #54	CC(=O)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5372.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #55	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3913.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #55	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3910.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #55	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5150.8	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4082.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3832.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #56	CC(=O)N(C(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)N(C(CC(=O)O)=C(C=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5388.2	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3804.1	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3849.3	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #6	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5083.7	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #7	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3756.7	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #7	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3831.0	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #7	CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5113.0	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3797.2	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	3847.1	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #8	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)C=O)C(C)C)[Si](C)(C)C)[Si](C)(C)C	5048.3	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3739.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3838.4	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,5TMS,isomer #9	CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)C=O)[Si](C)(C)C)C(C)C)[Si](C)(C)C	5068.5	Standard polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,3TBDMS,isomer #34	CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4670.3	Semi standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,3TBDMS,isomer #34	CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4198.8	Standard non polar	33892256
N-Acetyl-Asp-Glu-Val-Asp-CHO,3TBDMS,isomer #34	CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)C=O)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5745.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO GC-MS (TMS_2_17) - 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 - N-Acetyl-Asp-Glu-Val-Asp-CHO 10V, Positive-QTOF	splash10-08ni-0393170000-9f2de257ba5fa25c116c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO 20V, Positive-QTOF	splash10-08fr-2859780000-cf2aea0442f317ff65c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO 40V, Positive-QTOF	splash10-08ml-8903210000-154777a5029f77193a69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO 10V, Negative-QTOF	splash10-004r-0103950000-7cf54ddbde8d718773c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO 20V, Negative-QTOF	splash10-002u-2100900000-c6218b0cdfb83b92e7eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-Asp-Glu-Val-Asp-CHO 40V, Negative-QTOF	splash10-0a59-9601200000-ae1413f82f183e1f4bbf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-Acetyl-Asp-Glu-Val-Asp-CHO (HMDB0247925)

MOL for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D MOL for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D SDF for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D-SDF for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

PDB for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D PDB for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

SMILES for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

INCHI for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

Structure for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D Structure for HMDB0247925 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra