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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:23:49 UTC

Update Date

2021-09-24 12:23:49 UTC

HMDB ID

HMDB0304784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lysyl-Glycine

Description

2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid 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. Based on a literature review very few articles have been published on 2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid.

Structure

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

HMDB0304784
     RDKit          3D
Lysyl-Glycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5253   -1.6496    0.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.3042    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.6373    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.4401   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4131    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.3975   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.3970    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1052   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.0223   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0132   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.2150   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.9878   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.1503   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.0786   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -2.2366    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.1077   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.1885    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.1068   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.4233    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6999    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.7107   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.6032   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    1.2207    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4617    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.6829   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.9919    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    3.2514    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.9072   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.9005   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.6658    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -2.0227   -0.7540 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  1  0
  8 10  2  3
 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  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

  Mrv1652304032018462D          

 14 13  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304784

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(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)

> <INCHI_KEY>
HGNRJCINZYHNOU-UHFFFAOYSA-N

> <FORMULA>
C8H17N3O3

> <MOLECULAR_WEIGHT>
203.2389

> <EXACT_MASS>
203.126991425

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66212352590836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-5.520606491555468

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.219799764452956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4474585614814477

> <JCHEM_PKA_STRONGEST_BASIC>
10.30438760761917

> <JCHEM_POLAR_SURFACE_AREA>
121.93

> <JCHEM_REFRACTIVITY>
51.134699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304784
     RDKit          3D
Lysyl-Glycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5253   -1.6496    0.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.3042    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.6373    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.4401   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4131    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.3975   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.3970    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1052   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.0223   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0132   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.2150   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.9878   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.1503   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.0786   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -2.2366    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.1077   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.1885    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.1068   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.4233    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6999    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.7107   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.6032   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    1.2207    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4617    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.6829   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.9919    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    3.2514    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.9072   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.9005   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.6658    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -2.0227   -0.7540 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  1  0
  8 10  2  3
 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  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    9                                                       
CONECT    5    7   11                                                       
CONECT    6    3    8   10                                                  
CONECT    7    5   12   13                                                  
CONECT    8    6   11   14                                                  
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    5    8                                                       
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0304784
HETATM    1  N1  UNL     1      -3.525  -1.650   0.632  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.051  -0.304   0.536  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.907   0.637   0.876  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.753   0.440  -0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.683   1.413   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.541   1.398  -0.527  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.458   2.397   0.027  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.235   0.105  -0.536  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.632  -1.022  -1.071  1.00  0.00           O  
HETATM   10  N3  UNL     1       2.424   0.013  -0.039  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.179  -1.215  -0.006  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.609  -0.988  -0.314  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.039   0.150  -0.561  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.466  -2.079  -0.320  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.023  -2.237   1.333  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.429  -2.108  -0.297  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.847  -0.188   1.297  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.467  -0.107  -0.451  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.544   0.423   1.901  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.195   1.700   0.806  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.094   0.711  -1.129  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.369  -0.603  -0.042  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.479   1.221   1.393  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.094   2.462   0.275  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.242   1.683  -1.568  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.907   1.992   0.864  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.933   3.251   0.240  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.587  -1.907  -0.573  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.788  -1.900  -0.798  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.036  -1.666   1.008  1.00  0.00           H  
HETATM   31  H17 UNL     1       6.385  -2.023  -0.754  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   10   10
CONECT    9   28
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   13   14
CONECT   14   31
END

HMDB0304784
     RDKit          3D
Lysyl-Glycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5253   -1.6496    0.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.3042    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.6373    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.4401   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4131    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.3975   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.3970    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1052   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.0223   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0132   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.2150   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.9878   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.1503   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.0786   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -2.2366    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.1077   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.1885    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.1068   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.4233    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6999    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.7107   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.6032   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    1.2207    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4617    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.6829   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.9919    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    3.2514    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.9072   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.9005   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.6658    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -2.0227   -0.7540 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  1  0
  8 10  2  3
 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  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2,6-Diamino-1-hydroxyhexylidene)amino]acetate	Generator
K-g Dipeptide	HMDB
KG Dipeptide	HMDB
L-Lysyl-L-glycine	HMDB
Lys-gly	HMDB
Lysine glycine dipeptide	HMDB
Lysine-glycine dipeptide	HMDB
Lysylglycine	HMDB

Chemical Formula

C₈H₁₇N₃O₃

Average Molecular Weight

203.2389

Monoisotopic Molecular Weight

203.126991425

IUPAC Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

Traditional Name

[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(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)

InChI Key

HGNRJCINZYHNOU-UHFFFAOYSA-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304784)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-5.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.13 m³·mol⁻¹	ChemAxon
Polarizability	21.66 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
AllCCS	[M+H]+	144.375	32859911
AllCCS	[M+H-H2O]+	140.838	32859911
AllCCS	[M+Na]+	148.607	32859911
AllCCS	[M+NH4]+	147.661	32859911
AllCCS	[M-H]-	145.038	32859911
AllCCS	[M+Na-2H]-	146.054	32859911
AllCCS	[M+HCOO]-	147.256	32859911
DeepCCS	[M+H]+	144.155	30932474
DeepCCS	[M-H]-	140.242	30932474
DeepCCS	[M-2H]-	177.793	30932474
DeepCCS	[M+Na]+	153.458	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysyl-Glycine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2074.8	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2101.6	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3107.0	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2312.7	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2233.6	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2998.8	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2144.5	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2170.2	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3422.8	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2177.5	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2171.0	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2868.1	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #4	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2247.2	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #4	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2119.9	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #4	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3148.8	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #5	C[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2309.2	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #5	C[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2203.5	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #5	C[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3438.6	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2170.4	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2198.6	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2951.2	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2216.5	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2204.6	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3193.6	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2281.4	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2246.1	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3549.9	Standard polar	33892256
Lysyl-Glycine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	2340.6	Semi standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	2206.1	Standard non polar	33892256
Lysyl-Glycine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3063.4	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2160.4	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2230.4	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2517.9	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2263.8	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2210.7	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2921.3	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2311.6	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2265.3	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3323.5	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2332.0	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2254.7	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2723.3	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2351.1	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2270.2	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2685.3	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2325.4	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2278.3	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2817.9	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2314.8	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2317.5	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2744.0	Standard polar	33892256
Lysyl-Glycine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2478.1	Semi standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2340.8	Standard non polar	33892256
Lysyl-Glycine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2880.2	Standard polar	33892256
Lysyl-Glycine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2333.6	Semi standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2299.5	Standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2433.6	Standard polar	33892256
Lysyl-Glycine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2336.9	Semi standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2319.9	Standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2364.1	Standard polar	33892256
Lysyl-Glycine,5TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2555.2	Semi standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.1	Standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2602.7	Standard polar	33892256
Lysyl-Glycine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2512.1	Semi standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2398.4	Standard non polar	33892256
Lysyl-Glycine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.5	Standard polar	33892256
Lysyl-Glycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2612.1	Semi standard non polar	33892256
Lysyl-Glycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2385.1	Standard non polar	33892256
Lysyl-Glycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.5	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2709.6	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2592.3	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3112.2	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2960.6	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.2	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.5	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2782.4	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2681.1	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3414.2	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2832.7	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2614.4	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2974.2	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2851.2	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2627.3	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.2	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.4	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2692.7	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.6	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	2850.2	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	2701.8	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3067.8	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.4	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2724.6	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.8	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2913.5	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.9	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.6	Standard polar	33892256
Lysyl-Glycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	2986.5	Semi standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	2750.5	Standard non polar	33892256
Lysyl-Glycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3162.5	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2956.6	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2807.0	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2853.2	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3102.8	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.7	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.1	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.2	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.2	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.8	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3177.9	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2843.1	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2983.1	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.0	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.8	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.5	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(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	3176.0	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(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	2954.9	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(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	3070.5	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(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	3173.3	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(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	2964.0	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(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	3017.8	Standard polar	33892256
Lysyl-Glycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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	3281.8	Semi standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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	3007.7	Standard non polar	33892256
Lysyl-Glycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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	3107.8	Standard polar	33892256
Lysyl-Glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.7	Semi standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3008.8	Standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2865.1	Standard polar	33892256
Lysyl-Glycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3420.3	Semi standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.2	Standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.0	Standard polar	33892256
Lysyl-Glycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(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	3527.4	Semi standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(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	3058.0	Standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(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	2939.2	Standard polar	33892256
Lysyl-Glycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(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	3513.1	Semi standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(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	3195.2	Standard non polar	33892256
Lysyl-Glycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(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	3022.4	Standard polar	33892256
Lysyl-Glycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(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	3789.5	Semi standard non polar	33892256
Lysyl-Glycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(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	3238.1	Standard non polar	33892256
Lysyl-Glycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(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	2876.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgi-9700000000-313aa832f12365cddc94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyl-Glycine GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9430000000-a1674603d21bde155da4	2017-10-06	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 - Lysyl-Glycine 10V, Positive-QTOF	splash10-0udr-2930000000-c15bacaf22f2f6fe6ba1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 20V, Positive-QTOF	splash10-0zir-9700000000-ca95cfabe93d3a80e622	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 40V, Positive-QTOF	splash10-053r-9100000000-9378f897bf5b788cf7cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 10V, Negative-QTOF	splash10-0udi-0390000000-41b4594d336983fafcfc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 20V, Negative-QTOF	splash10-0kmi-8950000000-1de4f04b697fa6c82517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 40V, Negative-QTOF	splash10-05fr-9200000000-6ca05b0bddc99dc66a4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 10V, Positive-QTOF	splash10-0udi-2790000000-b47b2a1d2e3668db3ba2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 20V, Positive-QTOF	splash10-001i-9100000000-54afd1b8da2ef5645edc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 40V, Positive-QTOF	splash10-0a59-9000000000-341764e5b3551596e0bf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 10V, Negative-QTOF	splash10-0udi-1290000000-128874e96941226eb2d5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 20V, Negative-QTOF	splash10-00fr-9510000000-83e014e3389ec1b3c94c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Glycine 40V, Negative-QTOF	splash10-0abc-9000000000-92ec5979ce36457c104a	2021-10-22	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

FDB098214

KNApSAcK ID

Not Available

Chemspider ID

227624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259320

PDB ID

Not Available

ChEBI ID

173568

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

Not Available

Showing metabocard for Lysyl-Glycine (HMDB0304784)

MOL for HMDB0304784 (Lysyl-Glycine)

3D MOL for HMDB0304784 (Lysyl-Glycine)

3D SDF for HMDB0304784 (Lysyl-Glycine)

3D-SDF for HMDB0304784 (Lysyl-Glycine)

PDB for HMDB0304784 (Lysyl-Glycine)

3D PDB for HMDB0304784 (Lysyl-Glycine)

SMILES for HMDB0304784 (Lysyl-Glycine)

INCHI for HMDB0304784 (Lysyl-Glycine)

Structure for HMDB0304784 (Lysyl-Glycine)

3D Structure for HMDB0304784 (Lysyl-Glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra