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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:21:08 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060442

Secondary Accession Numbers

HMDB60442

Metabolite Identification

Common Name

beta-Alanyl-L-lysine

Description

beta-Alanyl-L-lysine, also known as betaala-lys or β-alanyl-L-lysine, 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. beta-Alanyl-L-lysine is a very strong basic compound (based on its pKa).

Structure

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

HMDB0060442
     RDKit          3D
beta-Alanyl-L-lysine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.6908    0.6222    1.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.1471    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.4781    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.0238   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.3773   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.2726   -0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4153    0.1332   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.3491    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.1961    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0304    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9439   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.2721   -0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.7305   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.3381   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.5302   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.6429    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    0.3947    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    0.5938   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.9432    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.5662    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.0307    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.0593   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.5280   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.4757   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -0.0479   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.0830    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.8514    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.9183    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.4685    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.8974   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.4754   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    0.3757   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.8241    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.0861    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

  Mrv0541 09041213062D          

 16 15  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  1  0  0  0
 12  8  2  0  0  0  0
  8 13  1  4  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060442

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CCCCN)(N=C(O)CCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
PLDCWKCPEXNWJH-ZETCQYMHSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.2655

> <EXACT_MASS>
217.142641489

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.917152871296185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(3-amino-1-hydroxypropylidene)amino]hexanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-5.12930288326458

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.345658979900429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.913740062737653

> <JCHEM_PKA_STRONGEST_BASIC>
10.559486729634285

> <JCHEM_POLAR_SURFACE_AREA>
121.93000000000002

> <JCHEM_REFRACTIVITY>
55.8341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanyl-L-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060442
     RDKit          3D
beta-Alanyl-L-lysine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.6908    0.6222    1.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.1471    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.4781    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.0238   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.3773   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.2726   -0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4153    0.1332   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.3491    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.1961    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0304    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9439   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.2721   -0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.7305   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.3381   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.5302   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.6429    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    0.3947    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    0.5938   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.9432    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.5662    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.0307    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.0593   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.5280   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.4757   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -0.0479   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.0830    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.8514    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.9183    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.4685    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.8974   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.4754   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    0.3757   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.8241    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.0861    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2   10                                                       
CONECT    6    4   11                                                       
CONECT    7    3    9   12   16                                             
CONECT    8    4   12   13                                                  
CONECT    9    7   14   15                                                  
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7    8                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0060442
HETATM    1  N1  UNL     1      -4.691   0.622   1.496  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.250   0.147   0.191  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.770   0.478   0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.218   0.024  -1.250  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.765   0.377  -1.328  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.000  -0.273  -0.225  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.415   0.133  -0.380  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.229  -0.349   0.494  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.834  -1.196   1.526  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.668   0.030   0.380  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.893   0.944  -0.787  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.302   1.272  -0.840  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.050  -1.731  -0.365  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.018  -2.338  -0.711  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.165  -2.530  -0.152  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.478   1.643   1.608  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.687   0.395   1.652  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.814   0.594  -0.632  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.418  -0.943   0.179  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.591   1.566   0.165  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.258  -0.031   0.901  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.360  -1.059  -1.392  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.800   0.528  -2.071  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.604   1.476  -1.389  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.378  -0.048  -2.288  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.262   0.083   0.793  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.835  -0.851   2.475  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.240  -0.918   0.213  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.018   0.468   1.329  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.349   1.897  -0.601  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.544   0.475  -1.708  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.843   0.376  -0.907  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.553   1.824   0.005  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.184  -3.086   0.689  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   13   26
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33
CONECT   13   14   14   15
CONECT   15   34
END

HMDB0060442
     RDKit          3D
beta-Alanyl-L-lysine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.6908    0.6222    1.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.1471    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.4781    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.0238   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.3773   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.2726   -0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4153    0.1332   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.3491    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.1961    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0304    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9439   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.2721   -0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.7305   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.3381   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.5302   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.6429    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    0.3947    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    0.5938   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.9432    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.5662    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.0307    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.0593   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.5280   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.4757   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -0.0479   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.0830    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.8514    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.9183    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.4685    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.8974   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.4754   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    0.3757   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.8241    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.0861    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
BetaAla-lys	ChEBI
b-Alanyl-L-lysine	Generator
Β-alanyl-L-lysine	Generator

Chemical Formula

C₉H₁₉N₃O₃

Average Molecular Weight

217.2655

Monoisotopic Molecular Weight

217.142641489

IUPAC Name

(2S)-6-amino-2-[(3-amino-1-hydroxypropylidene)amino]hexanoic acid

Traditional Name

β-alanyl-L-lysine

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCCN)(N=C(O)CCN)C(O)=O

InChI Identifier

InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

InChI Key

PLDCWKCPEXNWJH-ZETCQYMHSA-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organonitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:27749 )

Ontology

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
Water Solubility	2.73 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.83 m³·mol⁻¹	ChemAxon
Polarizability	22.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.329	31661259
DarkChem	[M-H]-	149.234	31661259
DeepCCS	[M+H]+	145.737	30932474
DeepCCS	[M-H]-	143.342	30932474
DeepCCS	[M-2H]-	177.646	30932474
DeepCCS	[M+Na]+	152.105	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanyl-L-lysine	[H][C@@](CCCCN)(N=C(O)CCN)C(O)=O	2954.6	Standard polar	33892256
beta-Alanyl-L-lysine	[H][C@@](CCCCN)(N=C(O)CCN)C(O)=O	2236.4	Standard non polar	33892256
beta-Alanyl-L-lysine	[H][C@@](CCCCN)(N=C(O)CCN)C(O)=O	2056.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanyl-L-lysine,1TMS,isomer #1	C[Si](C)(C)OC(CCN)=N[C@@H](CCCCN)C(=O)O	2095.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN	2037.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN)C(=O)O	2235.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TMS,isomer #4	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN)C(=O)O	2207.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN)O[Si](C)(C)C	2094.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #2	C[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O)O[Si](C)(C)C	2191.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C)C(=O)O	2224.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN)C(=O)O[Si](C)(C)C	2154.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #5	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2157.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C)C(=O)O	2327.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #7	C[Si](C)(C)N(CCCC[C@H](N=C(O)CCN)C(=O)O)[Si](C)(C)C	2335.2	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TMS,isomer #8	C[Si](C)(C)N(CCC(O)=N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2325.1	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2220.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2207.3	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3133.1	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2431.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2398.2	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3147.5	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2191.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2206.5	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3223.6	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2317.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2356.0	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3021.3	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN)C(=O)O	2351.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN)C(=O)O	2290.1	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN)C(=O)O	3351.9	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #5	C[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2375.8	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #5	C[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2276.8	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #5	C[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3266.0	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2267.1	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.9	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2972.8	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN	2307.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN	2272.2	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN	3216.1	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2312.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2289.4	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	3314.6	Standard polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #9	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2441.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #9	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2384.5	Standard non polar	33892256
beta-Alanyl-L-lysine,3TMS,isomer #9	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3158.4	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2295.2	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2360.6	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2572.0	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	2370.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	2306.5	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	3008.0	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2369.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2313.3	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3088.4	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #4	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2474.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #4	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2405.5	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #4	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2859.3	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2463.1	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2425.6	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2859.1	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #6	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2420.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #6	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2412.8	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #6	C[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2822.1	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2414.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2419.8	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2816.5	Standard polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #8	C[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2609.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #8	C[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2485.8	Standard non polar	33892256
beta-Alanyl-L-lysine,4TMS,isomer #8	C[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3000.7	Standard polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #1	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2458.1	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #1	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2413.3	Standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #1	C[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2484.6	Standard polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2453.2	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2422.7	Standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2483.5	Standard polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2664.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2485.7	Standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2760.2	Standard polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2622.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2497.1	Standard non polar	33892256
beta-Alanyl-L-lysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2731.6	Standard polar	33892256
beta-Alanyl-L-lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2701.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2486.9	Standard non polar	33892256
beta-Alanyl-L-lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2436.0	Standard polar	33892256
beta-Alanyl-L-lysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN)=N[C@@H](CCCCN)C(=O)O	2312.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN	2309.1	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN)C(=O)O	2460.8	Semi standard non polar	33892256
beta-Alanyl-L-lysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN)C(=O)O	2433.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN)O[Si](C)(C)C(C)(C)C	2539.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O)O[Si](C)(C)C(C)(C)C	2638.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C(C)(C)C)C(=O)O	2667.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN)C(=O)O[Si](C)(C)C(C)(C)C	2624.8	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2630.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C(C)(C)C)C(=O)O	2816.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N=C(O)CCN)C(=O)O)[Si](C)(C)C(C)(C)C	2765.2	Semi standard non polar	33892256
beta-Alanyl-L-lysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCC(O)=N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2771.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2842.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2710.2	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3150.5	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3124.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2869.9	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3230.6	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2828.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2711.2	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3221.8	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2963.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2770.5	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3106.5	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN)C(=O)O	2998.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN)C(=O)O	2758.3	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN)C(=O)O	3311.5	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3004.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2747.3	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCN)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3240.9	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2922.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2831.8	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3090.0	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN	2958.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN	2803.6	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN	3225.7	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2808.7	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.4	Standard polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3102.3	Semi standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2866.2	Standard non polar	33892256
beta-Alanyl-L-lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3236.1	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3107.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2927.3	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.0	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	3208.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	2913.9	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	3126.9	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2930.9	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3186.9	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3317.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2968.7	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3103.2	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3336.7	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2983.6	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3100.6	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3269.4	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3064.2	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3097.8	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3295.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3063.8	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3090.4	Standard polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3430.6	Semi standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3106.3	Standard non polar	33892256
beta-Alanyl-L-lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3213.4	Standard polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3499.8	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3115.5	Standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2940.7	Standard polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3511.9	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3129.3	Standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2937.9	Standard polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3650.5	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3172.3	Standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3072.7	Standard polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.0	Semi standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3278.7	Standard non polar	33892256
beta-Alanyl-L-lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - beta-Alanyl-L-lysine GC-MS (6 TMS)	splash10-00di-2900000000-35a2ae3245883dcd7531	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-79aef00733b0e605aa72	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-lysine GC-MS (2 TMS) - 70eV, Positive	splash10-000x-9261000000-f346c0be14e92641fdcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , negative-QTOF	splash10-014i-0090000000-898ea7ba043c3008f8dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , negative-QTOF	splash10-0002-0920000000-35dcd54078fd75bab228	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , negative-QTOF	splash10-0002-0900000000-ed856e89e9b6148eb966	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , negative-QTOF	splash10-0002-3900000000-4c3bbff7e9730dffe168	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , negative-QTOF	splash10-052f-9100000000-fe3091a4fed02242560c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , positive-QTOF	splash10-014i-0090000000-7b406148f08c14c7a44b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , positive-QTOF	splash10-0fc0-2930000000-933854950963fd87a8ca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , positive-QTOF	splash10-001i-9400000000-6198555ac3c0ce37cc5b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , positive-QTOF	splash10-001i-9000000000-a8dd31fd9ceb0d562d99	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Alanyl-L-lysine LC-ESI-QQ , positive-QTOF	splash10-001i-9000000000-5a39101fb7012275ee9f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 10V, Positive-QTOF	splash10-0udj-0890000000-b8e72a79c1783bdd61ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 20V, Positive-QTOF	splash10-0002-4910000000-b4e2b294fdf9691e4ac4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 40V, Positive-QTOF	splash10-002b-9500000000-3492434f3b2437af5460	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 10V, Negative-QTOF	splash10-014i-1790000000-e4c37fbb2f897e2a7f9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 20V, Negative-QTOF	splash10-00xs-3910000000-b0b14d0f0570977926f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 40V, Negative-QTOF	splash10-0007-9200000000-c89f064036bba7120efc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 10V, Positive-QTOF	splash10-015a-0890000000-f742754d1c017da7a6b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 20V, Positive-QTOF	splash10-001i-2910000000-017e2bb633c3107a776f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 40V, Positive-QTOF	splash10-000t-9200000000-28b882bb89d39d74ea45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 10V, Negative-QTOF	splash10-014j-0970000000-576c410a15931df9f56a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 20V, Negative-QTOF	splash10-0007-0900000000-f08385f67ded8393a9c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-lysine 40V, Negative-QTOF	splash10-0005-9200000000-b19a34955419fe790dc6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389523

KEGG Compound ID

C05341

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440638

PDB ID

Not Available

ChEBI ID

27749

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Carnosine synthase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the synthesis of carnosine and homocarnosine. Carnosine is synthesized more efficiently than homocarnosine.
Gene Name:: CARNS1
Uniprot ID:: A5YM72
Molecular weight:: 101318.725

Reactions

Adenosine triphosphate + Lysine + beta-Alanine → Adenosine monophosphate + Pyrophosphate + beta-Alanyl-L-lysine	details

Showing metabocard for beta-Alanyl-L-lysine (HMDB0060442)

MOL for HMDB0060442 (beta-Alanyl-L-lysine)

3D MOL for HMDB0060442 (beta-Alanyl-L-lysine)

3D SDF for HMDB0060442 (beta-Alanyl-L-lysine)

3D-SDF for HMDB0060442 (beta-Alanyl-L-lysine)

PDB for HMDB0060442 (beta-Alanyl-L-lysine)

3D PDB for HMDB0060442 (beta-Alanyl-L-lysine)

SMILES for HMDB0060442 (beta-Alanyl-L-lysine)

INCHI for HMDB0060442 (beta-Alanyl-L-lysine)

Structure for HMDB0060442 (beta-Alanyl-L-lysine)

3D Structure for HMDB0060442 (beta-Alanyl-L-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions