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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2022-03-15 21:29:52 UTC

HMDB ID

HMDB0001959

Secondary Accession Numbers

HMDB01959

Metabolite Identification

Common Name

gamma-Aminobutyryllysine

Description

gamma-Aminobutyryllysine, also known as N2-(4-amino-1-oxobutyl)-lysine, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. gamma-Aminobutyryllysine is a very strong basic compound (based on its pKa). gamma-Aminobutyryllysine is a dipeptide present in the human brain. This dipeptide occurs in much higher concentrations in the human brain than in the brains of lower mammals (PMID: 5559257 ). Adult brain and cerebrospinal fluid gamma-aminobutyryllysine levels and adult brain homocarnosine levels are higher than those found in children (PMID: 5031796 ).

Structure

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

HMDB0001959
     RDKit          3D
gamma-Aminobutyryllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.5569    2.0208   -1.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.6461   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6187    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -0.7425    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.7583    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -1.4201   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4396   -1.3732    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.2421    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6598   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.1437    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.0653    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.0441   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.2639   -0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -2.4813   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -3.1194   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.7007   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.9773   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.5334   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.3921   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.0041   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    0.9913    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.3598    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.9783    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.7097    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.8020   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -2.7834    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.4631   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.1325    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -1.0919    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.1415    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.9872    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.1746    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.9175   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.1914   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.9495   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    2.6920    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.1902   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  6
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
M  END


  Mrv1652303062020142D          

 16 15  0  0  0  0            999 V2000
 9981.6516 9981.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.6516 9982.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9982.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0801 9982.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7954 9982.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5085 9982.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2238 9982.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9983.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9386 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.2246 9981.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5105 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7945 9981.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.0805 9980.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0801 9981.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9979.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001959

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC[C@H](NC(=O)CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
OCBQYJFUZHJRIU-QMMMGPOBSA-N

> <FORMULA>
C10H21N3O3

> <MOLECULAR_WEIGHT>
231.296

> <EXACT_MASS>
231.158291548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.270925047690525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-(4-aminobutanamido)hexanoic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-3.8435573043635003

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.666258526333472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.91408598587914

> <JCHEM_PKA_STRONGEST_BASIC>
10.41234581871853

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
60.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-aminobutyryl-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001959
     RDKit          3D
gamma-Aminobutyryllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.5569    2.0208   -1.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.6461   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6187    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -0.7425    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.7583    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -1.4201   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4396   -1.3732    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.2421    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6598   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.1437    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.0653    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.0441   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.2639   -0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -2.4813   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -3.1194   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.7007   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.9773   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.5334   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.3921   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.0041   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    0.9913    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.3598    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.9783    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.7097    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.8020   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -2.7834    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.4631   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.1325    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -1.0919    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.1415    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.9872    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.1746    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.9175   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.1914   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.9495   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    2.6920    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.1902   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  6
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8632.4168631.603   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8632.4168633.140   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8633.7528633.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8635.0838633.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8636.4188633.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8637.7498633.140   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8639.0848633.910   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8633.7528635.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8631.0858630.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8629.7538631.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8628.4208630.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8627.0838631.603   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8625.7508630.832   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8633.7528630.832   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8635.0838631.603   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8633.7528629.293   0.000  0.00  0.00           O+0
CONECT    1    2    9   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0001959
HETATM    1  N1  UNL     1       3.557   2.021  -1.066  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.511   0.646  -0.529  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.475   0.619   0.555  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.359  -0.743   1.182  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.966  -1.758   0.155  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.629  -1.420  -0.463  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.440  -1.373   0.498  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.324  -0.242   0.484  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.134   0.660  -0.367  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.440  -0.144   1.457  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.263   1.065   1.148  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.919   1.044  -0.206  1.00  0.00           C  
HETATM   13  N3  UNL     1      -4.697   2.264  -0.410  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.264  -2.481  -1.480  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.796  -3.119  -1.381  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.157  -2.701  -2.509  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.736   1.977  -2.077  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.311   2.533  -0.549  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.520   0.392  -0.164  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.204  -0.004  -1.369  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.505   0.991   0.167  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.771   1.360   1.357  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.350  -0.978   1.636  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.559  -0.710   1.963  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.709  -1.802  -0.666  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.954  -2.783   0.603  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.676  -0.463  -0.994  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.600  -2.132   1.210  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.037  -1.092   1.325  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.019  -0.142   2.470  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.622   1.987   1.190  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.005   1.175   1.965  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.262   0.917  -1.057  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.642   0.191  -0.212  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.170   2.949  -1.003  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.969   2.692   0.508  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.127  -2.190  -3.371  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   14   27
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   35   36
CONECT   14   15   15   16
CONECT   16   37
END

HMDB0001959
     RDKit          3D
gamma-Aminobutyryllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.5569    2.0208   -1.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.6461   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6187    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -0.7425    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.7583    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -1.4201   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4396   -1.3732    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.2421    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6598   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.1437    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.0653    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.0441   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.2639   -0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -2.4813   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -3.1194   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.7007   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.9773   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.5334   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.3921   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.0041   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    0.9913    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.3598    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.9783    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.7097    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.8020   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -2.7834    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.4631   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.1325    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -1.0919    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.1415    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.9872    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.1746    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.9175   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.1914   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.9495   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    2.6920    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.1902   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  6
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Aminobutyryllysine	Generator
Γ-aminobutyryllysine	Generator
N2-(4-Amino-1-oxobutyl)-L-lysine	HMDB
Nalpha-(gamma-aminobutyryl)-L-lysine	HMDB
Nalpha-(gamma-aminobutyryl)lysine	HMDB
Nα-(γ-aminobutyryl)-L-lysine	HMDB
Nα-(γ-aminobutyryl)lysine	HMDB
alpha-(gamma-Aminobutyryl)-lysine	HMDB
gamma-Aminobutyryl-lysine	HMDB
Α-(γ-aminobutyryl)-lysine	HMDB
Γ-aminobutyryl-lysine	HMDB
gamma-Aminobutyryllysine	HMDB

Chemical Formula

C₁₀H₂₁N₃O₃

Average Molecular Weight

231.296

Monoisotopic Molecular Weight

231.158291548

IUPAC Name

(2S)-6-amino-2-(4-aminobutanamido)hexanoic acid

Traditional Name

gamma-aminobutyryl-lysine

CAS Registry Number

22468-02-6

SMILES

NCCCC[C@H](NC(=O)CCCN)C(O)=O

InChI Identifier

InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1

InChI Key

OCBQYJFUZHJRIU-QMMMGPOBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cerebrospinal fluid (HMDB: HMDB0001959)

Non-excretory biofluid

Cerebrospinal Fluid (CSF) (HMDB: HMDB0001959)

Organ

Brain (HMDB: HMDB0001959)

Source

Endogenous

Endogenous (HMDB: HMDB0001959)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-3.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	10.41	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	9	ChemAxon
Refractivity	60.07 m³·mol⁻¹	ChemAxon
Polarizability	25.27 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]+	153.487	30932474
DeepCCS	[M-H]-	150.485	30932474
DeepCCS	[M-2H]-	186.482	30932474
DeepCCS	[M+Na]+	162.073	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Aminobutyryllysine	NCCCC[C@H](NC(=O)CCCN)C(O)=O	3040.4	Standard polar	33892256
gamma-Aminobutyryllysine	NCCCC[C@H](NC(=O)CCCN)C(O)=O	2258.2	Standard non polar	33892256
gamma-Aminobutyryllysine	NCCCC[C@H](NC(=O)CCCN)C(O)=O	2199.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Aminobutyryllysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN	2154.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O	2304.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TMS,isomer #3	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O	2305.1	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN)C(=O)O	2156.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C	2315.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C	2348.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C	3537.9	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2318.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2354.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	3556.1	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C	2152.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C	2229.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C	3949.7	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O	2453.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O	2475.4	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O	3386.7	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C	2476.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C	2395.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C	3716.1	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C	2248.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C	2336.1	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C	3526.1	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #7	C[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2470.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #7	C[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2413.5	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #7	C[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	3735.5	Standard polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2255.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2340.0	Standard non polar	33892256
gamma-Aminobutyryllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	3554.1	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2452.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2507.8	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2898.6	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2420.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2451.7	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	3370.2	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN	2494.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN	2448.0	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN	3354.4	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2269.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2394.1	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	3252.9	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2499.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2459.6	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	3368.6	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #5	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2271.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #5	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2394.9	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #5	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3272.9	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #6	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2631.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #6	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2554.7	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #6	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3126.8	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2354.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2513.8	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2958.3	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2643.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2560.0	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3127.7	Standard polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2404.1	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2438.0	Standard non polar	33892256
gamma-Aminobutyryllysine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3347.7	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2618.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2573.2	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2756.6	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2348.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2540.4	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2612.0	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2624.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2579.5	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2755.1	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2432.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2493.1	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	3126.9	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2445.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2505.4	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3141.1	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2819.6	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2628.0	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2962.9	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2504.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2587.6	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2830.4	Standard polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2601.1	Standard non polar	33892256
gamma-Aminobutyryllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2832.4	Standard polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2805.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2649.6	Standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2640.9	Standard polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2527.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2602.5	Standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2532.6	Standard polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2540.1	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.9	Standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2534.0	Standard polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2724.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2679.0	Standard non polar	33892256
gamma-Aminobutyryllysine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2725.8	Standard polar	33892256
gamma-Aminobutyryllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2760.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2681.7	Standard non polar	33892256
gamma-Aminobutyryllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2503.2	Standard polar	33892256
gamma-Aminobutyryllysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN	2426.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O	2555.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O	2553.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN)C(=O)O	2412.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C(C)(C)C	2819.6	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C(C)(C)C	2711.4	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C(C)(C)C	3440.2	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2816.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2712.4	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3452.7	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2669.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2606.0	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3816.4	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O	2986.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O	2771.5	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O	3285.5	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2939.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2722.7	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3566.2	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2785.0	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2679.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3416.4	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2939.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2735.9	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3581.1	Standard polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2783.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2681.3	Standard non polar	33892256
gamma-Aminobutyryllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3437.0	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3144.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2978.2	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3050.6	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3131.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	2937.6	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3338.2	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN	3180.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN	2947.3	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN	3321.9	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3002.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2901.9	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3263.9	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.5	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.0	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.5	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.4	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.2	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3340.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3018.7	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3201.0	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.6	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.8	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3348.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3020.9	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3201.4	Standard polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3099.2	Semi standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2928.2	Standard non polar	33892256
gamma-Aminobutyryllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CCCN)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3326.2	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3516.8	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3205.2	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.3	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.5	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.7	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3529.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3205.9	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3052.2	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3316.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3126.0	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3232.1	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.9	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.8	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.5	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3640.6	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3263.3	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3173.8	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3431.6	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3190.8	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3106.2	Standard polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.1	Standard non polar	33892256
gamma-Aminobutyryllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.8	Standard polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.7	Standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.4	Standard polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.3	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.8	Standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.2	Standard polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3653.4	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.4	Standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.8	Standard polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3768.7	Semi standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3400.7	Standard non polar	33892256
gamma-Aminobutyryllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3085.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Aminobutyryllysine 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 - gamma-Aminobutyryllysine 10V, Negative-QTOF	splash10-001i-0090000000-e429305122ad05943d92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyryllysine 20V, Negative-QTOF	splash10-000t-1940000000-ed0d6fde3a7b9a48354c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyryllysine 40V, Negative-QTOF	splash10-0006-9200000000-859bac3ebf155dff564d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyryllysine 10V, Positive-QTOF	splash10-001i-0090000000-c80cc5554dda2a997f0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyryllysine 20V, Positive-QTOF	splash10-001i-2920000000-bc763615559a953afd6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyryllysine 40V, Positive-QTOF	splash10-0a5i-9000000000-5d02db18c905b8e2b882	2021-09-22	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

Cerebrospinal Fluid (CSF)

Tissue Locations

Brain

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.32 (0.1-1.1) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	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

FDB022766

KNApSAcK ID

Not Available

Chemspider ID

20171585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20849140

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Perry TL, Berry K, Hansen S, Diamond S, Mok C: Regional distribution of amino acids in human brain obtained at autopsy. J Neurochem. 1971 Mar;18(3):513-9. [PubMed:5559257 ]
Van Regemorter N, Mardens Y, Lowenthal A, Van Sande M, Lavinha F: [Distribution of two peptides of -aminobutyric acid in human brain and CSF]. Clin Chim Acta. 1972 Apr;38(1):59-65. [PubMed:5031796 ]

Showing metabocard for gamma-Aminobutyryllysine (HMDB0001959)

MOL for HMDB0001959 (gamma-Aminobutyryllysine)

3D MOL for HMDB0001959 (gamma-Aminobutyryllysine)

3D SDF for HMDB0001959 (gamma-Aminobutyryllysine)

3D-SDF for HMDB0001959 (gamma-Aminobutyryllysine)

PDB for HMDB0001959 (gamma-Aminobutyryllysine)

3D PDB for HMDB0001959 (gamma-Aminobutyryllysine)

SMILES for HMDB0001959 (gamma-Aminobutyryllysine)

INCHI for HMDB0001959 (gamma-Aminobutyryllysine)

Structure for HMDB0001959 (gamma-Aminobutyryllysine)

3D Structure for HMDB0001959 (gamma-Aminobutyryllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra