MiMeDB: Showing metabocard for gamma-Glutamyl-Se-methylselenocysteine (MMDBc0029901)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:46:09 UTC

Update Date

2022-08-31 17:37:31 UTC

Metabolite ID

MMDBc0029901

Metabolite Identification

Common Name

gamma-Glutamyl-Se-methylselenocysteine

Description

gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2].

Structure

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

HMDB0010716
     RDKit          3D
Gamma-Glutamyl-Se-methylselenocysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0228   -0.7293    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.3622    1.3419 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.9506    0.6239   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.0711   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2861   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.4916   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.3122    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.3352   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0178   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.1056    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -0.2899    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.4836    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    2.0051    1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    2.2153    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.3397   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4020   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.4461   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.1543    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.5927    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9008    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.6727   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.6832   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.6485   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -1.1526    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.2091   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.3835   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.6743   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.0189   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.6375    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304    0.1391    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    0.1232   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    3.2144    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.6563   -1.7418 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv0541 02241201182D          

 17 16  0  0  0  0            999 V2000
    6.2139  -13.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389  -13.4156    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.4514  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889  -13.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -13.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -14.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639  -11.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889  -11.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514  -11.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639  -10.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -11.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889  -11.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -11.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764  -11.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029901

> <DATABASE_NAME>
MIME

> <SMILES>
C[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
IEFQLTYCECVOLL-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5Se

> <MOLECULAR_WEIGHT>
311.19

> <EXACT_MASS>
312.02244346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.807599856119968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.479369053909917

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3052817549436457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2795309728526858

> <JCHEM_PKA_STRONGEST_BASIC>
9.311961384740945

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
66.28380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010716
     RDKit          3D
Gamma-Glutamyl-Se-methylselenocysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0228   -0.7293    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.3622    1.3419 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.9506    0.6239   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.0711   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2861   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.4916   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.3122    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.3352   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0178   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.1056    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -0.2899    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.4836    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    2.0051    1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    2.2153    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.3397   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4020   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.4461   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.1543    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.5927    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9008    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.6727   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.6832   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.6485   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -1.1526    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.2091   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.3835   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.6743   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.0189   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.6375    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304    0.1391    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    0.1232   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    3.2144    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.6563   -1.7418 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.599 -25.042   0.000  0.00  0.00           C+0
HETATM    2 Se   UNK     0      13.139 -25.042   0.000  0.00  0.00          Se+0
HETATM    3  C   UNK     0      13.909 -23.708   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.449 -23.708   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      16.219 -25.042   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.759 -25.042   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.529 -26.376   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.529 -23.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.069 -23.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.839 -22.374   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      22.379 -22.374   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      20.069 -21.042   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.839 -19.708   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.529 -21.042   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.219 -22.374   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.759 -22.374   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      15.449 -21.042   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0010716
HETATM    1  C1  UNL     1       5.023  -0.729   1.731  1.00  0.00           C  
HETATM    2 SE1  UNL     1       3.153  -0.362   1.342  1.00  0.00          SE  
HETATM    3  C2  UNL     1       2.951   0.624  -0.289  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.022  -0.071  -1.297  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.714  -0.286  -0.831  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.537  -0.492  -0.386  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.876  -1.312   0.519  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.625   0.335  -1.035  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.989   0.018  -0.696  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.471   0.106   0.721  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.900  -0.290   0.625  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.469   1.484   1.234  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.428   2.005   1.667  1.00  0.00           O  
HETATM   14  O3  UNL     1      -4.643   2.215   1.234  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.638  -1.340  -1.763  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.966  -2.402  -1.671  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.904  -1.446  -2.294  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.480   0.154   2.213  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.141  -1.593   2.408  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.505  -0.901   0.734  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.952   0.673  -0.795  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.654   1.683  -0.158  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.053   0.648  -2.176  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.268  -1.153   0.086  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.465   0.209  -2.118  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.348   1.384  -0.789  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.675   0.674  -1.288  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.295  -1.019  -1.049  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.041  -0.638   1.403  1.00  0.00           H  
HETATM   30  H13 UNL     1      -5.430   0.139   1.400  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.295   0.123  -0.270  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.667   3.214   1.036  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.733  -1.656  -1.742  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4   21   22
CONECT    4    5   15   23
CONECT    5    6   24
CONECT    6    7    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   12   29
CONECT   11   30   31
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0010716
     RDKit          3D
Gamma-Glutamyl-Se-methylselenocysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0228   -0.7293    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.3622    1.3419 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.9506    0.6239   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.0711   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2861   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.4916   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.3122    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.3352   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0178   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.1056    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -0.2899    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.4836    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    2.0051    1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    2.2153    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.3397   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4020   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.4461   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.1543    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.5927    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9008    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.6727   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.6832   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.6485   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -1.1526    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.2091   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.3835   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.6743   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.0189   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.6375    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304    0.1391    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    0.1232   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    3.2144    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.6563   -1.7418 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

Synonyms

Value	Source
g-Glutamyl-se-methylselenocysteine	Generator
Γ-glutamyl-se-methylselenocysteine	Generator
5-Glutamyl-se-methylselenocysteine	HMDB
gamma-Glutamyl-semc	HMDB
g-Glutamyl-semc	HMDB
Γ-glutamyl-semc	HMDB
GGMSC CPD	HMDB
Glutamyl-se-methylselenocysteine	HMDB

Molecular Formula

C₉H₁₆N₂O₅Se

Average Mass

311.19

Monoisotopic Mass

312.02244346

IUPAC Name

2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

C[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

IEFQLTYCECVOLL-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
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Selenoether
Organoselenium compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	31.1 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.5	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.28	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.28 m³·mol⁻¹	ChemAxon
Polarizability	24.81 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	splash10-008c-9740000000-59b05b3c41baff554d50	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9130300000-6ae8a4d0acc8b62f29dc	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-1296000000-1d76833e7a815a1b8807	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u1-2982000000-41d26e3850f274bc393c	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-aa045eef0147244c51e6	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-7497000000-03ab4fa2f97826043d01	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006y-4891000000-d87db74e9334bc8899f6	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-d18080502bbbf808125a	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0029000000-5ac8065da136bd2d4be5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9642000000-640c0404517d357aa62a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-c463593b6c4e06750fb1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0519000000-c64d1d10430502077b7f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5910000000-7c18554e94b7bb113d02	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-93fde66ebaf182a70008	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	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
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

HMDB0010716

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027866

KNApSAcK ID

Not Available

Chemspider ID

389629

KEGG Compound ID

C05695

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440760

PDB ID

Not Available

ChEBI ID

28776

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 gamma-Glutamyl-Se-methylselenocysteine (MMDBc0029901)

MOL for #<Metabolite:0x00007fec911bad20>

3D MOL for #<Metabolite:0x00007fec911bad20>

3D SDF for #<Metabolite:0x00007fec911bad20>

3D-SDF for #<Metabolite:0x00007fec911bad20>

PDB for #<Metabolite:0x00007fec911bad20>

3D PDB for #<Metabolite:0x00007fec911bad20>

SMILES for #<Metabolite:0x00007fec911bad20>

INCHI for #<Metabolite:0x00007fec911bad20>

Structure for #<Metabolite:0x00007fec911bad20>

3D Structure for #<Metabolite:0x00007fec911bad20>