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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:18:02 UTC

Update Date

2021-09-24 09:18:02 UTC

HMDB ID

HMDB0304374

Secondary Accession Numbers

None

Metabolite Identification

Common Name

glutathioselenol

Description

Glutathioselenol is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Glutathioselenol is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Glutathioselenol can be found in a number of food items such as lemon, sorghum, amaranth, and wasabi, which makes glutathioselenol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304374
     RDKit          3D
glutathioselenol
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8211    2.4151    0.7113 N   0  0  0  0  0  1  0  0  0  0  0  0
    3.8500    1.5221    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    0.1114    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.6604    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.2576    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.7242    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0196    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.6819    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -1.8104    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -3.3388    0.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -3.1995   -1.2651 Se  0  0  0  0  0  1  0  0  0  0  0  0
   -2.0967   -0.3145   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.3133   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.0407   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.4006   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5787   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    2.1526   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    2.0427   -3.1974 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1267    2.0308    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    1.6571    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.9016    1.9392 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0376    1.6259   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0968    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.4059    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.7502    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.7033   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.8452   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.2174    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.5232    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.0122    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    0.0375    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.4297   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.7102   -0.9913 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  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  CHG  3   1   1  18  -1  21  -1
M  RAD  2   1   2  11   2
M  END


  Mrv1533005141521452D          

 21 20  0  0  0  0            999 V2000
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 Se  0  0  0  0  0  1  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
  1  4  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  3   9  -1  18   1  20  -1
M  RAD  1  18   2
M  END
> <DATABASE_ID>
HMDB0304374

> <DATABASE_NAME>
hmdb

> <SMILES>
[N+]C(CCC(=O)NC(CS[Se])C(=O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2

> <INCHI_KEY>
DEMSGYOFKOCSNU-UHFFFAOYSA-L

> <FORMULA>
C10H12N3O6SSe

> <MOLECULAR_WEIGHT>
381.25

> <EXACT_MASS>
381.961752

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80826299891685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(4-azaniumyl-4-carboxylatobutanamido)-2-[(carboxylatomethyl)carbamoyl]ethyl]selanylsulfanyl}-λ¹-selanyl

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.4716021455426116

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2270913685410214

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.297088286905875

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9389148236538265

> <JCHEM_POLAR_SURFACE_AREA>
161.51999999999998

> <JCHEM_REFRACTIVITY>
101.59419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(4-ammonio-4-carboxylatobutanamido)-2-(carboxylatomethylcarbamoyl)ethylselanylsulfanyl]-λ¹-selanyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304374
     RDKit          3D
glutathioselenol
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8211    2.4151    0.7113 N   0  0  0  0  0  1  0  0  0  0  0  0
    3.8500    1.5221    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    0.1114    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.6604    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.2576    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.7242    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0196    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.6819    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -1.8104    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -3.3388    0.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -3.1995   -1.2651 Se  0  0  0  0  0  1  0  0  0  0  0  0
   -2.0967   -0.3145   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.3133   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.0407   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.4006   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5787   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    2.1526   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    2.0427   -3.1974 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1267    2.0308    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    1.6571    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.9016    1.9392 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0376    1.6259   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0968    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.4059    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.7502    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.7033   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.8452   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.2174    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.5232    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.0122    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    0.0375    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.4297   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.7102   -0.9913 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  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  CHG  3   1   1  18  -1  21  -1
M  RAD  2   1   2  11   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      18.218   4.358   0.000  0.00  0.00           S+0
HETATM    3 Se   UNK     0      18.218   2.818   0.000  0.00  0.00          Se+0
HETATM    4  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0304374
HETATM    1  N1  UNL     1       2.821   2.415   0.711  1.00  0.00           N1+
HETATM    2  C1  UNL     1       3.850   1.522   0.247  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.716   0.111   0.659  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.541  -0.660   0.278  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.220  -0.258   0.711  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.953   0.724   1.454  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.100  -1.020   0.274  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.235  -0.682   0.661  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.857  -1.810   1.443  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.932  -3.339   0.483  1.00  0.00           S  
HETATM   11 SE1  UNL     1      -3.311  -3.200  -1.265  1.00  0.00          SE  
HETATM   12  C7  UNL     1      -2.097  -0.314  -0.502  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.656  -0.313  -1.681  1.00  0.00           O  
HETATM   14  N3  UNL     1      -3.443   0.041  -0.262  1.00  0.00           N  
HETATM   15  C8  UNL     1      -4.299   0.401  -1.372  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.762   1.579  -2.101  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.701   2.153  -1.755  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.473   2.043  -3.197  1.00  0.00           O1-
HETATM   19  C10 UNL     1       5.127   2.031   0.864  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.226   1.657   0.392  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.145   2.902   1.939  1.00  0.00           O1-
HETATM   22  H1  UNL     1       4.038   1.626  -0.849  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.791   0.097   1.790  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.671  -0.406   0.351  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.664  -1.750   0.553  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.510  -0.703  -0.855  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.253  -1.845  -0.342  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.238   0.217   1.323  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.859  -1.523   1.832  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.221  -2.012   2.325  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.802   0.038   0.713  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.435  -0.430  -2.082  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.304   0.710  -0.991  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   19   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9   12   28
CONECT    9   10   29   30
CONECT   10   11
CONECT   12   13   13   14
CONECT   14   15   31
CONECT   15   16   32   33
CONECT   16   17   17   18
CONECT   19   20   20   21
END

HMDB0304374
     RDKit          3D
glutathioselenol
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8211    2.4151    0.7113 N   0  0  0  0  0  1  0  0  0  0  0  0
    3.8500    1.5221    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    0.1114    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.6604    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.2576    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.7242    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0196    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.6819    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -1.8104    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -3.3388    0.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -3.1995   -1.2651 Se  0  0  0  0  0  1  0  0  0  0  0  0
   -2.0967   -0.3145   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.3133   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.0407   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.4006   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5787   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    2.1526   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    2.0427   -3.1974 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1267    2.0308    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    1.6571    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.9016    1.9392 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0376    1.6259   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.0968    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.4059    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.7502    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.7033   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.8452   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.2174    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.5232    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.0122    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    0.0375    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.4297   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.7102   -0.9913 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  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  CHG  3   1   1  18  -1  21  -1
M  RAD  2   1   2  11   2
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂N₃O₆SSe

Average Molecular Weight

381.25

Monoisotopic Molecular Weight

381.961752

IUPAC Name

{[2-(4-azaniumyl-4-carboxylatobutanamido)-2-[(carboxylatomethyl)carbamoyl]ethyl]selanylsulfanyl}-λ¹-selanyl

Traditional Name

[2-(4-ammonio-4-carboxylatobutanamido)-2-(carboxylatomethylcarbamoyl)ethylselanylsulfanyl]-λ¹-selanyl

CAS Registry Number

Not Available

SMILES

[N+]C(CCC(=O)NC(CS[Se])C(=O)NCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C10H14N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2

InChI Key

DEMSGYOFKOCSNU-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Fatty acid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxylic acid
Sulfenyl compound
Organosulfur compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304374)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Selenium Metabolism (PathBank: SMP0122105)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	161.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	101.59 m³·mol⁻¹	ChemAxon
Polarizability	29.81 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	168.699	32859911
AllCCS	[M+H-H2O]+	166.361	32859911
AllCCS	[M+Na]+	171.463	32859911
AllCCS	[M+NH4]+	170.849	32859911
AllCCS	[M-H]-	161.058	32859911
AllCCS	[M+Na-2H]-	160.978	32859911
AllCCS	[M+HCOO]-	161.014	32859911
DeepCCS	[M+H]+	166.876	30932474
DeepCCS	[M-H]-	164.518	30932474
DeepCCS	[M-2H]-	197.404	30932474
DeepCCS	[M+Na]+	172.969	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1239.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	245.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	352.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	201.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	665.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	258.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1103.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	160.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	262.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
glutathioselenol,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	2743.8	Semi standard non polar	33892256
glutathioselenol,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	2743.2	Standard non polar	33892256
glutathioselenol,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	4025.5	Standard polar	33892256
glutathioselenol,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	2783.2	Semi standard non polar	33892256
glutathioselenol,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	2726.6	Standard non polar	33892256
glutathioselenol,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	3970.9	Standard polar	33892256
glutathioselenol,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	2752.7	Semi standard non polar	33892256
glutathioselenol,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	2785.3	Standard non polar	33892256
glutathioselenol,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	3619.2	Standard polar	33892256
glutathioselenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	3055.5	Semi standard non polar	33892256
glutathioselenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	2965.1	Standard non polar	33892256
glutathioselenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CS[Se])C(=O)NCC(=O)[O-]	3962.7	Standard polar	33892256
glutathioselenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	3069.8	Semi standard non polar	33892256
glutathioselenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	2937.5	Standard non polar	33892256
glutathioselenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])NC(=O)CCC([N+])C(=O)[O-]	3957.4	Standard polar	33892256
glutathioselenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
glutathioselenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	3184.2	Standard non polar	33892256
glutathioselenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CS[Se])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	3632.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutathioselenol 10V, Negative-QTOF	splash10-0089-3229000000-62d1c13a4ba9458f2480	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutathioselenol 20V, Negative-QTOF	splash10-00kf-9834000000-0487b34bb04820a07c61	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutathioselenol 40V, Negative-QTOF	splash10-0h93-9310000000-d03add9d6dc91850964c	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030891

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for glutathioselenol (HMDB0304374)

MOL for HMDB0304374 (glutathioselenol)

3D MOL for HMDB0304374 (glutathioselenol)

3D SDF for HMDB0304374 (glutathioselenol)

3D-SDF for HMDB0304374 (glutathioselenol)

PDB for HMDB0304374 (glutathioselenol)

3D PDB for HMDB0304374 (glutathioselenol)

SMILES for HMDB0304374 (glutathioselenol)

INCHI for HMDB0304374 (glutathioselenol)

Structure for HMDB0304374 (glutathioselenol)

3D Structure for HMDB0304374 (glutathioselenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra