MiMeDB: Showing metabocard for 5-L-Glutamyl-taurine (MMDBc0029820)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:04 UTC

Update Date

2022-08-31 17:18:48 UTC

Metabolite ID

MMDBc0029820

Metabolite Identification

Common Name

5-L-Glutamyl-taurine

Description

5-L-Glutamyl-taurine is an intermediate in taurine and hypotaurine metabolism. 5-L-Glutamyl-taurine is produced from Taurine via the enzyme gamma-glutamyltranspeptidase (EC 2.3.2.2).

Structure

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

HMDB0004195
     RDKit          3D
5-L-Glutamyl-taurine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4535   -0.2342   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.1740   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.9646    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -1.5325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.6959   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.4540    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2695   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.5245   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.0729    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.8249    0.0377 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0476    1.2671    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.1059   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    2.1395   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.4866   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    2.1195   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.1054    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.2372   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -1.2680   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.2815    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.7414    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -1.8022    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -2.0275   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.4107    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.2684   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.1459   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3982   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.5819    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.9615    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.8524   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    3.1032    1.3066 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv0541 02231219542D          

 16 15  0  0  1  0            999 V2000
   -2.8157    0.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8995    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029820

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

> <INCHI_KEY>
WGXUDTHMEITUBO-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O6S

> <MOLECULAR_WEIGHT>
254.261

> <EXACT_MASS>
254.05725688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.236422345381698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.616801198005179

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5895014283267166

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.268893735412334

> <JCHEM_PKA_STRONGEST_BASIC>
9.312083141824443

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
52.6929

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004195
     RDKit          3D
5-L-Glutamyl-taurine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4535   -0.2342   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.1740   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.9646    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -1.5325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.6959   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.4540    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2695   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.5245   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.0729    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.8249    0.0377 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0476    1.2671    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.1059   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    2.1395   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.4866   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    2.1195   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.1054    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.2372   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -1.2680   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.2815    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.7414    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -1.8022    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -2.0275   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.4107    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.2684   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.1459   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3982   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.5819    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.9615    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.8524   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    3.1032    1.3066 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      -5.256   0.149   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -3.914  -0.625   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.591   0.923   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.030  -1.179   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.489   1.491   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.578   0.142   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.236  -0.632   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.092   0.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.428  -0.632   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.085   1.683   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.756   0.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.084  -0.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.412   0.142   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.077  -2.174   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       6.748  -0.632   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.405   1.683   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0004195
HETATM    1  N1  UNL     1      -3.454  -0.234  -1.528  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.152   0.174  -0.147  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.519  -0.965   0.558  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.275  -1.533   0.008  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.095  -0.696  -0.090  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.015   0.454   0.313  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.072  -1.270  -0.712  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.292  -0.524  -0.857  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.889  -0.073   0.451  1.00  0.00           C  
HETATM   10  S1  UNL     1       4.388   0.825   0.038  1.00  0.00           S  
HETATM   11  O2  UNL     1       5.048   1.267   1.292  1.00  0.00           O  
HETATM   12  O3  UNL     1       5.271  -0.106  -0.737  1.00  0.00           O  
HETATM   13  O4  UNL     1       3.967   2.140  -0.941  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.546   1.487  -0.046  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.169   2.120  -1.087  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.356   2.105   1.179  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.340   0.237  -1.856  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.552  -1.268  -1.565  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.187   0.281   0.329  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.355  -0.741   1.641  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.286  -1.802   0.554  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.509  -2.027  -0.982  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.991  -2.411   0.658  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.056  -2.268  -1.081  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.036  -1.146  -1.382  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.117   0.398  -1.471  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.201   0.582   0.984  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.165  -0.961   1.055  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.601   2.852  -0.345  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.303   3.103   1.307  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0004195
     RDKit          3D
5-L-Glutamyl-taurine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4535   -0.2342   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.1740   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.9646    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -1.5325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.6959   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.4540    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2695   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.5245   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.0729    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.8249    0.0377 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0476    1.2671    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.1059   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    2.1395   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.4866   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    2.1195   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.1054    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.2372   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -1.2680   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.2815    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.7414    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -1.8022    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -2.0275   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.4107    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.2684   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.1459   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3982   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.5819    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.9615    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.8524   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    3.1032    1.3066 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 16 30  1  0
M  END

Synonyms

Value	Source
5-Glutamyl-taurine	ChEBI
gamma-Glutamyltaurine	ChEBI
gamma-GT	ChEBI
gamma-L-Glutamyltaurine	ChEBI
Glutaurina	ChEBI
Glutaurinum	ChEBI
Litoralon	ChEBI
Glutaurine	Kegg
g-Glutamyltaurine	Generator
Γ-glutamyltaurine	Generator
g-GT	Generator
Γ-GT	Generator
g-L-Glutamyltaurine	Generator
Γ-L-glutamyltaurine	Generator
alpha-Glutamyl taurine	HMDB
gamma-L-Glutamyl-taurine	HMDB
Glautaurine	HMDB
Glutaurin	HMDB
Glutaurin, (D)-isomer	HMDB
alpha-Glutamyltaurine	HMDB

Molecular Formula

C₇H₁₄N₂O₆S

Average Mass

254.261

Monoisotopic Mass

254.05725688

IUPAC Name

(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

Traditional Name

(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

InChI Key

WGXUDTHMEITUBO-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
L-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary amine
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:27694 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.99 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.69 m³·mol⁻¹	ChemAxon
Polarizability	23.24 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9620000000-a538eb9e6c595cef5a4c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-9551000000-f0e6775174afe08371f3	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1690000000-5a8d4b6641b218cf8506	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-2920000000-360e2479ab5fa4d3ed08	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-bf155960a2593c2884d1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2290000000-148d482f4c7749eb7d10	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ff9-7970000000-1c9d1a98595ca5fdde6c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-008c-9200000000-e084fb39cebaaa6d3226	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-055r-0690000000-5751afe071b994d33ca7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9700000000-bd8c4ab66c89ab08c075	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9300000000-d9853bca074f4454ba2a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-fb89fab28b92fcc47cb0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fki-4690000000-644bf95f8c720f6682bc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9500000000-457385fb84f7a5c60d8c	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192366	Gamma-glutamyltranspeptidase 1	Enzyme	P19440	Homo sapiens
MMDBp0192367	Gamma-glutamyltransferase 7	Enzyme	Q9UJ14	Homo sapiens
MMDBp0192554	Cysteine sulfinic acid decarboxylase	Enzyme	Q9Y600	Homo sapiens
MMDBp0194151	Gamma-glutamyltransferase 6	Enzyme	Q6P531	Homo sapiens
MMDBp0196021	GGT7 protein	Enzyme	A0PJJ9	Homo sapiens
MMDBp0196022	Gamma-glutamyltransferase 5	Enzyme	P36269	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0004195

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023332

KNApSAcK ID

Not Available

Chemspider ID

62003

KEGG Compound ID

C05844

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glutaurine

METLIN ID

Not Available

PubChem Compound

68759

PDB ID

Not Available

ChEBI ID

27694

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for 5-L-Glutamyl-taurine (MMDBc0029820)

MOL for #<Metabolite:0x00007fecd9b64ba8>

3D MOL for #<Metabolite:0x00007fecd9b64ba8>

3D SDF for #<Metabolite:0x00007fecd9b64ba8>

3D-SDF for #<Metabolite:0x00007fecd9b64ba8>

PDB for #<Metabolite:0x00007fecd9b64ba8>

3D PDB for #<Metabolite:0x00007fecd9b64ba8>

SMILES for #<Metabolite:0x00007fecd9b64ba8>

INCHI for #<Metabolite:0x00007fecd9b64ba8>

Structure for #<Metabolite:0x00007fecd9b64ba8>

3D Structure for #<Metabolite:0x00007fecd9b64ba8>