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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:06 UTC

Update Date

2022-09-22 18:34:56 UTC

HMDB ID

HMDB0028951

Secondary Accession Numbers

HMDB28951

Metabolite Identification

Common Name

Lysylglycine

Description

Lysylglycine is a dipeptide composed of lysine and glycine. 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

HMDB0028951
     RDKit          3D
Lysylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4182    1.4986   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.1071    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0924    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.1967    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.0477    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.9540   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -2.2419   -0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.0848   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.2869   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -0.2559   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.7468    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    0.1220    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -1.1211    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    0.8766    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    2.4244   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.7510   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.7924    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.9078    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -0.9634    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.3408    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.4993   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.0674    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -1.8580   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.3384    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7465   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.3910    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.9644   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.2786   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.2703    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4701   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.4920    0.6222 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

      
  Mrv1652304062013582D          

 14 13  0  0  0  0            999 V2000
10001.807410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0931 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.949310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2353 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.519210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8050 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089010000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5219 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5219 9998.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028951

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC[C@H](N)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
HGNRJCINZYHNOU-LURJTMIESA-N

> <FORMULA>
C8H17N3O3

> <MOLECULAR_WEIGHT>
203.242

> <EXACT_MASS>
203.126991419

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.580439066987765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-4.201538810623137

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.572333714300651

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6771427596856525

> <JCHEM_PKA_STRONGEST_BASIC>
10.212840799632648

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
50.613

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2,6-diaminohexanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028951
     RDKit          3D
Lysylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4182    1.4986   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.1071    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0924    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.1967    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.0477    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.9540   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -2.2419   -0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.0848   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.2869   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -0.2559   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.7468    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    0.1220    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -1.1211    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    0.8766    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    2.4244   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.7510   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.7924    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.9078    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -0.9634    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.3408    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.4993   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.0674    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -1.8580   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.3384    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7465   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.3910    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.9644   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.2786   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.2703    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4701   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.4920    0.6222 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  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    8670.0408666.703   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8668.7078665.933   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8667.3738666.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.0388665.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.7058666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3738665.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0368666.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.7038665.933   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8659.3668666.703   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8666.0388664.393   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8667.3738668.244   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8671.3748665.933   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8671.3748664.393   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8672.7088666.703   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
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   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028951
HETATM    1  N1  UNL     1      -4.418   1.499  -0.181  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.875   1.107   1.090  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.959  -0.092   0.981  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.781   0.197   0.063  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.943  -1.048   0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.277  -0.954  -0.841  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.956  -2.242  -0.753  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.241   0.085  -0.417  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.884   1.287  -0.424  1.00  0.00           O  
HETATM   10  N3  UNL     1       2.554  -0.256  -0.004  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.508   0.747   0.413  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.781   0.122   0.784  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.908  -1.121   0.710  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.854   0.877   1.219  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.071   2.424  -0.510  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.356   0.751  -0.903  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.725   0.792   1.737  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.323   1.908   1.606  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.476  -0.963   0.570  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.573  -0.341   1.973  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.171   0.499  -0.910  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.240   1.067   0.500  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.574  -1.858  -0.389  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.689  -1.338   1.059  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.037  -0.747  -1.894  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.145  -2.391   0.270  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.232  -2.964  -1.011  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.835  -1.279  -0.006  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.061   1.270   1.291  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.606   1.470  -0.440  1.00  0.00           H  
HETATM   31  H17 UNL     1       6.373   1.492   0.622  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26   27
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   29   30
CONECT   12   13   13   14
CONECT   14   31
END

HMDB0028951
     RDKit          3D
Lysylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4182    1.4986   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.1071    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0924    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.1967    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.0477    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.9540   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -2.2419   -0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.0848   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.2869   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -0.2559   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.7468    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    0.1220    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -1.1211    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    0.8766    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    2.4244   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.7510   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.7924    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.9078    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -0.9634    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.3408    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.4993   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.0674    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -1.8580   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.3384    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7465   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.3910    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.9644   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.2786   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.2703    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4701   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.4920    0.6222 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
K-G	ChEBI
KG	ChEBI
L-Lys-gly	ChEBI
K-g Dipeptide	HMDB
KG Dipeptide	HMDB
L-Lysyllycine	HMDB
Lys-gly	HMDB
Lysine glycine dipeptide	HMDB
Lysine-glycine dipeptide	HMDB
Lysyl-glycine	HMDB
N-L-Lysyllycine	HMDB
N-Lysylglycine	HMDB
Lysylglycine	ChEBI

Chemical Formula

C₈H₁₇N₃O₃

Average Molecular Weight

203.242

Monoisotopic Molecular Weight

203.126991419

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7563-03-3

SMILES

NCCCC[C@H](N)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73604 )

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	-4.16	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.68	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	50.61 m³·mol⁻¹	ChemAxon
Polarizability	21.58 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]+	148.302	30932474
DeepCCS	[M-H]-	144.475	30932474
DeepCCS	[M-2H]-	181.815	30932474
DeepCCS	[M+Na]+	157.353	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylglycine	NCCCC[C@H](N)C(=O)NCC(O)=O	2875.8	Standard polar	33892256
Lysylglycine	NCCCC[C@H](N)C(=O)NCC(O)=O	1971.1	Standard non polar	33892256
Lysylglycine	NCCCC[C@H](N)C(=O)NCC(O)=O	2064.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN	2053.0	Semi standard non polar	33892256
Lysylglycine,1TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O	2168.7	Semi standard non polar	33892256
Lysylglycine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O	2100.1	Semi standard non polar	33892256
Lysylglycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN	2028.4	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O[Si](C)(C)C	2122.7	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O[Si](C)(C)C	2148.9	Standard non polar	33892256
Lysylglycine,2TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2208.8	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2154.7	Standard non polar	33892256
Lysylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2026.5	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2092.7	Standard non polar	33892256
Lysylglycine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2248.0	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2198.9	Standard non polar	33892256
Lysylglycine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2353.4	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2191.7	Standard non polar	33892256
Lysylglycine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2155.6	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2202.6	Standard non polar	33892256
Lysylglycine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCCCN)C(=O)NCC(=O)O)[Si](C)(C)C	2229.8	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCCCN)C(=O)NCC(=O)O)[Si](C)(C)C	2155.1	Standard non polar	33892256
Lysylglycine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O)[Si](C)(C)C	2101.0	Semi standard non polar	33892256
Lysylglycine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O)[Si](C)(C)C	2134.3	Standard non polar	33892256
Lysylglycine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2242.4	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2292.6	Standard non polar	33892256
Lysylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2221.5	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2227.8	Standard non polar	33892256
Lysylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2243.7	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2258.8	Standard non polar	33892256
Lysylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2107.0	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2217.2	Standard non polar	33892256
Lysylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2364.7	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2278.7	Standard non polar	33892256
Lysylglycine,3TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2145.5	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2267.1	Standard non polar	33892256
Lysylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2403.1	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2291.9	Standard non polar	33892256
Lysylglycine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2375.4	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2298.0	Standard non polar	33892256
Lysylglycine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2214.4	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2296.5	Standard non polar	33892256
Lysylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2307.3	Semi standard non polar	33892256
Lysylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2308.7	Standard non polar	33892256
Lysylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2394.6	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2361.3	Standard non polar	33892256
Lysylglycine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2337.7	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2396.7	Standard non polar	33892256
Lysylglycine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2180.4	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2349.3	Standard non polar	33892256
Lysylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2255.6	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2331.7	Standard non polar	33892256
Lysylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2311.5	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2358.8	Standard non polar	33892256
Lysylglycine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.2	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2392.9	Standard non polar	33892256
Lysylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2382.6	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2379.9	Standard non polar	33892256
Lysylglycine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2332.9	Semi standard non polar	33892256
Lysylglycine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2387.8	Standard non polar	33892256
Lysylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2532.3	Semi standard non polar	33892256
Lysylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2463.7	Standard non polar	33892256
Lysylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2362.6	Semi standard non polar	33892256
Lysylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2413.2	Standard non polar	33892256
Lysylglycine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2345.3	Semi standard non polar	33892256
Lysylglycine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2442.6	Standard non polar	33892256
Lysylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2532.4	Semi standard non polar	33892256
Lysylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2478.0	Standard non polar	33892256
Lysylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2578.8	Semi standard non polar	33892256
Lysylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2510.0	Standard non polar	33892256
Lysylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN	2298.8	Semi standard non polar	33892256
Lysylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O	2431.5	Semi standard non polar	33892256
Lysylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O	2351.5	Semi standard non polar	33892256
Lysylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN	2297.0	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2621.2	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2515.1	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2716.2	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2527.5	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2555.7	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2475.8	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2761.0	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2559.6	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2822.0	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2542.2	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2688.2	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2560.8	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2695.5	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2539.9	Standard non polar	33892256
Lysylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2619.3	Semi standard non polar	33892256
Lysylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2517.6	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2935.4	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2790.8	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.8	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2772.4	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.1	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2771.8	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2857.7	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.4	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.1	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.8	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.4	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.0	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3092.2	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2818.8	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.7	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.1	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2968.8	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2794.2	Standard non polar	33892256
Lysylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.4	Semi standard non polar	33892256
Lysylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.9	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3288.5	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3027.5	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.1	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.6	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.6	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.8	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3159.0	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3001.0	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3218.7	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3028.2	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.2	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.7	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3031.0	Standard non polar	33892256
Lysylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.2	Semi standard non polar	33892256
Lysylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.1	Standard non polar	33892256
Lysylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	3568.9	Semi standard non polar	33892256
Lysylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	3229.5	Standard non polar	33892256
Lysylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.4	Semi standard non polar	33892256
Lysylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.4	Standard non polar	33892256
Lysylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O[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	3476.1	Semi standard non polar	33892256
Lysylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N(CC(=O)O[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	3208.8	Standard non polar	33892256
Lysylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)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	3557.7	Semi standard non polar	33892256
Lysylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)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	3256.9	Standard non polar	33892256
Lysylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3803.8	Semi standard non polar	33892256
Lysylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3430.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylglycine 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 - Lysylglycine 10V, Negative-QTOF	splash10-0udi-0290000000-00fc44f21593e3810738	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylglycine 20V, Negative-QTOF	splash10-00di-9220000000-adc0ea10a3e40d8fbfe2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylglycine 40V, Negative-QTOF	splash10-00di-9000000000-a719881fc984a8f07c45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylglycine 10V, Positive-QTOF	splash10-0udi-2690000000-fe8ab3100fc258cd30f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylglycine 20V, Positive-QTOF	splash10-001i-9100000000-f221ec48ce26249ec41d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylglycine 40V, Positive-QTOF	splash10-0a59-9000000000-72df75a130c13e137ae6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111974

KNApSAcK ID

Not Available

Chemspider ID

5385198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7022320

PDB ID

Not Available

ChEBI ID

73604

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

Ikeda Y, Ikeda D, Kondo S: Total syntheses of bellenamine and its isomers. J Antibiot (Tokyo). 1992 Oct;45(10):1677-80. [PubMed:1473996 ]
Rajantie J, Simell O, Perheentupa J: Basolateral-membrane transport defect for lysine in lysinuric protein intolerance. Lancet. 1980 Jun 7;1(8180):1219-21. [PubMed:6104037 ]
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Showing metabocard for Lysylglycine (HMDB0028951)

MOL for HMDB0028951 (Lysylglycine)

3D MOL for HMDB0028951 (Lysylglycine)

3D SDF for HMDB0028951 (Lysylglycine)

3D-SDF for HMDB0028951 (Lysylglycine)

PDB for HMDB0028951 (Lysylglycine)

3D PDB for HMDB0028951 (Lysylglycine)

SMILES for HMDB0028951 (Lysylglycine)

INCHI for HMDB0028951 (Lysylglycine)

Structure for HMDB0028951 (Lysylglycine)

3D Structure for HMDB0028951 (Lysylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra