Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:04 UTC

Update Date

2021-09-14 15:41:22 UTC

HMDB ID

HMDB0028944

Secondary Accession Numbers

HMDB28944

Metabolite Identification

Common Name

Lysylalanine

Description

Lysylalanine is a dipeptide composed of lysine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0028944
     RDKit          3D
Lysylalanine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.7532    1.7131    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.2822   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0924    0.1502   -0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.7604    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.4409    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.9557   -0.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5208   -0.0539   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.6515    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.8102    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.0377    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -0.3208    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.0293    1.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    0.0408   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.2310   -2.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.1028   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.6913    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1532    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    2.3503   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.3988    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.7335   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.9820   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.3366   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.9280   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.3185    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.4160    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.6367    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.8732    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.1225    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -0.2514   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.2075   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.4124    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8889    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.1079    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    0.7327   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  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

      
  Mrv1652304062013572D          

 15 14  0  0  0  0            999 V2000
10000.4527 9998.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7385 9998.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9998.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5950 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8811 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1651 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4510 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7351 9998.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9997.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9999.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4527 9999.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7385 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028944

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QOOWRKBDDXQRHC-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.269

> <EXACT_MASS>
217.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.369460034981216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]propanoic acid

> <ALOGPS_LOGP>
-3.33

> <JCHEM_LOGP>
-3.6327287714842917

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032764990517077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.70515643929448

> <JCHEM_PKA_STRONGEST_BASIC>
10.212733046587022

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.106899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lys-Ala

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028944
     RDKit          3D
Lysylalanine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.7532    1.7131    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.2822   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0924    0.1502   -0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.7604    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.4409    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.9557   -0.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5208   -0.0539   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.6515    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.8102    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.0377    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -0.3208    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.0293    1.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    0.0408   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.2310   -2.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.1028   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.6913    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1532    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    2.3503   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.3988    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.7335   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.9820   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.3366   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.9280   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.3185    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.4160    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.6367    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.8732    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.1225    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -0.2514   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.2075   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.4124    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8889    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.1079    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    0.7327   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  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                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8667.5128664.175   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8666.1798663.405   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8664.8458664.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.5108663.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.1778664.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.8458663.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.5088664.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8658.1758663.405   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8656.8398664.175   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8663.5108661.865   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8664.8458665.716   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8668.8458663.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.5128665.716   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8668.8458666.486   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8666.1798666.486   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028944
HETATM    1  C1  UNL     1      -3.753   1.713   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.498   0.282  -0.349  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.092   0.150  -0.623  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.315  -0.760   0.133  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.845  -1.441   1.028  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.157  -0.956  -0.092  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.521  -0.054  -1.173  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.832  -0.651   1.201  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.302  -0.810   1.151  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.045   0.038   0.178  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.535  -0.321   0.356  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.941  -0.029   1.738  1.00  0.00           N  
HETATM   13  C9  UNL     1      -4.277   0.041  -1.577  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.699  -0.231  -2.642  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.668   0.103  -1.607  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.441   1.691   1.029  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.795   2.153   0.477  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.143   2.350  -0.664  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.798  -0.399   0.482  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.661   0.734  -1.383  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.350  -1.982  -0.398  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.041  -0.337  -2.004  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.322   0.928  -0.950  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.497   0.318   1.631  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.453  -1.416   1.941  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.711  -0.637   2.170  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.529  -1.873   0.897  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.893   1.122   0.340  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.819  -0.251  -0.876  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.168   0.207  -0.356  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.628  -1.412   0.207  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.487   0.889   1.989  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.976   0.108   1.748  1.00  0.00           H  
HETATM   34  H19 UNL     1      -6.138   0.733  -0.958  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   13   19
CONECT    3    4   20
CONECT    4    5    5    6
CONECT    6    7    8   21
CONECT    7   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33
CONECT   13   14   14   15
CONECT   15   34
END

HMDB0028944
     RDKit          3D
Lysylalanine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.7532    1.7131    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.2822   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0924    0.1502   -0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.7604    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.4409    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.9557   -0.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5208   -0.0539   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.6515    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.8102    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.0377    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -0.3208    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.0293    1.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    0.0408   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.2310   -2.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.1028   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.6913    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1532    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    2.3503   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.3988    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.7335   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.9820   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.3366   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.9280   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.3185    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.4160    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.6367    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.8732    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.1225    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -0.2514   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.2075   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.4124    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8889    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.1079    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    0.7327   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  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
Lys-ala	ChEBI
K-a Dipeptide	HMDB
KA dipeptide	HMDB
L-Lys-L-ala	HMDB
L-Lysyl-L-alanine	HMDB
Lysine alanine dipeptide	HMDB
Lysine-alanine dipeptide	HMDB
Lysyl-alanine	HMDB
N-L-Lysyl-L-alanine	HMDB
N-Lysylalanine	HMDB
Lysylalanine	HMDB

Chemical Formula

C₉H₁₉N₃O₃

Average Molecular Weight

217.269

Monoisotopic Molecular Weight

217.142641484

IUPAC Name

(2S)-2-[(2S)-2,6-diaminohexanamido]propanoic acid

Traditional Name

Lys-Ala

CAS Registry Number

17043-71-9

SMILES

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

InChI Identifier

InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

InChI Key

QOOWRKBDDXQRHC-BQBZGAKWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:61872 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-3.62	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	55.11 m³·mol⁻¹	ChemAxon
Polarizability	23.37 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
DeepCCS	[M+H]+	154.245	30932474
DeepCCS	[M-H]-	151.887	30932474
DeepCCS	[M-2H]-	184.921	30932474
DeepCCS	[M+Na]+	160.338	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylalanine	C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2876.1	Standard polar	33892256
Lysylalanine	C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	1989.9	Standard non polar	33892256
Lysylalanine	C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2040.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylalanine,1TMS,isomer #1	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2013.8	Semi standard non polar	33892256
Lysylalanine,1TMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2057.8	Semi standard non polar	33892256
Lysylalanine,1TMS,isomer #3	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2145.5	Semi standard non polar	33892256
Lysylalanine,1TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2002.8	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2099.9	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2108.3	Standard non polar	33892256
Lysylalanine,2TMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2163.1	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2111.6	Standard non polar	33892256
Lysylalanine,2TMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	1998.0	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2060.0	Standard non polar	33892256
Lysylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2196.4	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2181.6	Standard non polar	33892256
Lysylalanine,2TMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2069.2	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2110.6	Standard non polar	33892256
Lysylalanine,2TMS,isomer #6	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2205.1	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #6	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2160.3	Standard non polar	33892256
Lysylalanine,2TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2105.8	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2150.0	Standard non polar	33892256
Lysylalanine,2TMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2321.5	Semi standard non polar	33892256
Lysylalanine,2TMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2195.8	Standard non polar	33892256
Lysylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2222.1	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2246.3	Standard non polar	33892256
Lysylalanine,3TMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2271.5	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2279.4	Standard non polar	33892256
Lysylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2084.9	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2203.0	Standard non polar	33892256
Lysylalanine,3TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2227.1	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2244.0	Standard non polar	33892256
Lysylalanine,3TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2112.0	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2237.0	Standard non polar	33892256
Lysylalanine,3TMS,isomer #5	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.9	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #5	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2241.1	Standard non polar	33892256
Lysylalanine,3TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2150.3	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2273.7	Standard non polar	33892256
Lysylalanine,3TMS,isomer #7	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2355.9	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #7	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2282.6	Standard non polar	33892256
Lysylalanine,3TMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2333.6	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2302.4	Standard non polar	33892256
Lysylalanine,3TMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2208.0	Semi standard non polar	33892256
Lysylalanine,3TMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2233.2	Standard non polar	33892256
Lysylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2164.0	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2332.3	Standard non polar	33892256
Lysylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2376.5	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2329.1	Standard non polar	33892256
Lysylalanine,4TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2304.1	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2365.0	Standard non polar	33892256
Lysylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2262.3	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2334.6	Standard non polar	33892256
Lysylalanine,4TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2301.0	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2347.6	Standard non polar	33892256
Lysylalanine,4TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2332.8	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2366.0	Standard non polar	33892256
Lysylalanine,4TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.2	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2391.3	Standard non polar	33892256
Lysylalanine,4TMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2499.8	Semi standard non polar	33892256
Lysylalanine,4TMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2397.5	Standard non polar	33892256
Lysylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2360.9	Semi standard non polar	33892256
Lysylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2402.5	Standard non polar	33892256
Lysylalanine,5TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.9	Semi standard non polar	33892256
Lysylalanine,5TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2433.5	Standard non polar	33892256
Lysylalanine,5TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2523.5	Semi standard non polar	33892256
Lysylalanine,5TMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.3	Standard non polar	33892256
Lysylalanine,5TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.3	Semi standard non polar	33892256
Lysylalanine,5TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2485.4	Standard non polar	33892256
Lysylalanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.8	Semi standard non polar	33892256
Lysylalanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2511.8	Standard non polar	33892256
Lysylalanine,1TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2285.6	Semi standard non polar	33892256
Lysylalanine,1TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2319.8	Semi standard non polar	33892256
Lysylalanine,1TBDMS,isomer #3	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2392.4	Semi standard non polar	33892256
Lysylalanine,1TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2247.1	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2581.1	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2505.1	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2640.5	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2516.9	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2514.8	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2476.1	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2696.3	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2540.7	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2581.8	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.9	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #6	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2662.0	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #6	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2544.8	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2612.3	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2541.0	Standard non polar	33892256
Lysylalanine,2TBDMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2779.4	Semi standard non polar	33892256
Lysylalanine,2TBDMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2545.5	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2889.3	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2772.8	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.1	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.7	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2805.6	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.4	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2914.4	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2767.2	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2830.0	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2791.5	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #5	C[C@H](NC(=O)[C@@H](N)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	3013.7	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #5	C[C@H](NC(=O)[C@@H](N)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	2795.8	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.6	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.1	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #7	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3047.5	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #7	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2811.7	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3041.2	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2811.5	Standard non polar	33892256
Lysylalanine,3TBDMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.3	Semi standard non polar	33892256
Lysylalanine,3TBDMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2770.4	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.5	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.6	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3269.5	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3010.4	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3252.0	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3011.1	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3144.0	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.1	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.4	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.4	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.7	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.8	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.0	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.4	Standard non polar	33892256
Lysylalanine,4TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3357.8	Semi standard non polar	33892256
Lysylalanine,4TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3065.6	Standard non polar	33892256
Lysylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.5	Semi standard non polar	33892256
Lysylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.9	Standard non polar	33892256
Lysylalanine,5TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3463.5	Semi standard non polar	33892256
Lysylalanine,5TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3214.6	Standard non polar	33892256
Lysylalanine,5TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3567.3	Semi standard non polar	33892256
Lysylalanine,5TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3232.1	Standard non polar	33892256
Lysylalanine,5TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3545.5	Semi standard non polar	33892256
Lysylalanine,5TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylalanine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 10V, Negative-QTOF	splash10-014i-0290000000-c1f9e8cb10d49df654d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 20V, Negative-QTOF	splash10-00b9-4900000000-d3d08285da5f51abb6fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 40V, Negative-QTOF	splash10-0006-9000000000-53bd7ac0d2d8b098e616	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 10V, Positive-QTOF	splash10-0gb9-3390000000-9292744c191c24ea26bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 20V, Positive-QTOF	splash10-001i-9100000000-b7591938fa17f409aa0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylalanine 40V, Positive-QTOF	splash10-053r-9100000000-7c835f4d0fc6eb54b61e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111967

KNApSAcK ID

Not Available

Chemspider ID

5374071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010504

PDB ID

Not Available

ChEBI ID

61872

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

Nandineni MR, Gowrishankar J: Evidence for an arginine exporter encoded by yggA (argO) that is regulated by the LysR-type transcriptional regulator ArgP in Escherichia coli. J Bacteriol. 2004 Jun;186(11):3539-46. [PubMed:15150242 ]
Wallace RJ, McKain N, Broderick GA, Rode LM, Walker ND, Newbold CJ, Kopecny J: Peptidases of the rumen bacterium, Prevotella ruminicola. Anaerobe. 1997 Feb;3(1):35-42. [PubMed:16887560 ]
Wallace RJ, McKain N: A survey of peptidase activity in rumen bacteria. J Gen Microbiol. 1991 Sep;137(9):2259-64. [PubMed:1748877 ]
Baboshina OV, Crinelli R, Siepmann TJ, Haas AL: N-end rule specificity within the ubiquitin/proteasome pathway is not an affinity effect. J Biol Chem. 2001 Oct 19;276(42):39428-37. Epub 2001 Aug 7. [PubMed:11493606 ]
Bolumar T, Sanz Y, Aristoy MC, Toldra F: Protease (PrA and PrB) and prolyl and arginyl aminopeptidase activities from Debaryomyces hansenii as a function of growth phase and nutrient sources. Int J Food Microbiol. 2006 Mar 1;107(1):20-6. Epub 2006 Jan 10. [PubMed:16376448 ]
Nonaka T, Ishikawa H, Tsumuraya Y, Hashimoto Y, Dohmae N: Characterization of a thermostable lysine-specific metalloendopeptidase from the fruiting bodies of a basidiomycete, Grifola frondosa. J Biochem. 1995 Nov;118(5):1014-20. [PubMed:8749321 ]
KE LT, KUNG YT, HUANG WT, CHI KY, NIU CI: Synthesis of peptide fragments of the B-chain of insulin. I. Synthesis of carbobenzoxyglycylphenylalanylphenylalanyltryosylthreonylprolyl (epsilontosyl)-lysylalanine methyl ester. Sci Sin. 1962 Mar;11:337-52. [PubMed:14454717 ]
Lawson TG, Sweep ME, Schlax PE, Bohnsack RN, Haas AL: Kinetic analysis of the conjugation of ubiquitin to picornavirus 3C proteases catalyzed by the mammalian ubiquitin-protein ligase E3alpha. J Biol Chem. 2001 Oct 26;276(43):39629-37. Epub 2001 Aug 28. [PubMed:11526102 ]

Showing metabocard for Lysylalanine (HMDB0028944)

MOL for HMDB0028944 (Lysylalanine)

3D MOL for HMDB0028944 (Lysylalanine)

3D SDF for HMDB0028944 (Lysylalanine)

3D-SDF for HMDB0028944 (Lysylalanine)

PDB for HMDB0028944 (Lysylalanine)

3D PDB for HMDB0028944 (Lysylalanine)

SMILES for HMDB0028944 (Lysylalanine)

INCHI for HMDB0028944 (Lysylalanine)

Structure for HMDB0028944 (Lysylalanine)

3D Structure for HMDB0028944 (Lysylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra