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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:23:47 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060479

Secondary Accession Numbers

HMDB60479

Metabolite Identification

Common Name

Glutathione episulfonium ion

Description

Glutathione episulfonium ion 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. Glutathione episulfonium ion is a very strong basic compound (based on its pKa). Glutathione episulfonium ion exists in all living organisms, ranging from bacteria to humans. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

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

HMDB0060479
     RDKit          3D
Glutathione episulfonium ion
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.2805   -0.3627    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.2156    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228   -1.3537   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.0669   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.6050   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.0750    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    0.7399   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.4175   -0.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2115    1.9714   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    2.8655   -0.3636 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8748    4.2193    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.9947    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.3480    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.4305    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.6709    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.7665    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -2.8976    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -3.9146    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.7508   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.5882    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.7769    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5814    0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -0.8439    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.5611    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.8294    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.9835   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.9234   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.5619   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.2309   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.9089    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2039   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    2.5519   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.1139   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    4.7478    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    4.9742    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    2.7103    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7697    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.0445    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.0948    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.4552    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -2.9851   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -4.5230    0.5139 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
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 12 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  1  10   1
M  END

  Mrv0541 08131209302D          

 24 24  0  0  0  0            999 V2000
   -3.7125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5704    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1414    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    1.3480    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  1  0  0  0
 14  5  1  4  0  0  0
 14 11  2  0  0  0  0
  8 15  1  1  0  0  0
 15  9  2  0  0  0  0
  9 16  1  4  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  6  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0060479

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1

> <INCHI_KEY>
PWVNIRRYQGQWMG-YUMQZZPRSA-O

> <FORMULA>
C12H20N3O6S

> <MOLECULAR_WEIGHT>
334.369

> <EXACT_MASS>
334.107281077

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.645072472148456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.958031905307992

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5623694939468056

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5687251764071068

> <JCHEM_PKA_STRONGEST_BASIC>
9.538255742995663

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
76.7581

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione episulfonium ion

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060479
     RDKit          3D
Glutathione episulfonium ion
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.2805   -0.3627    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.2156    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228   -1.3537   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.0669   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.6050   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.0750    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    0.7399   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.4175   -0.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2115    1.9714   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    2.8655   -0.3636 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8748    4.2193    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.9947    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.3480    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.4305    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.6709    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.7665    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -2.8976    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -3.9146    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.7508   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.5882    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.7769    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5814    0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -0.8439    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.5611    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.8294    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.9835   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.9234   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.5619   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.2309   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.9089    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2039   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    2.5519   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.1139   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    4.7478    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    4.9742    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    2.7103    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7697    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.0445    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.0948    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.4552    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -2.9851   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -4.5230    0.5139 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
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 12 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  1  10   1
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+1
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    4   22                                                       
CONECT    4    3   22                                                       
CONECT    5   10   14                                                       
CONECT    6    8   22                                                       
CONECT    7    1   12   13   23                                             
CONECT    8    6   11   15   24                                             
CONECT    9    2   15   16                                                  
CONECT   10    5   17   18                                                  
CONECT   11    8   14   19                                                  
CONECT   12    7   20   21                                                  
CONECT   13    7                                                            
CONECT   14    5   11                                                       
CONECT   15    8    9                                                       
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    3    4    6                                                  
CONECT   23    7                                                            
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0060479
HETATM    1  N1  UNL     1       4.280  -0.363   0.167  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.088  -1.216   0.215  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.523  -1.354  -1.155  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.124  -0.067  -1.783  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.088   0.605  -0.986  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.389   1.075   0.272  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.085   0.740  -1.483  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.084   1.417  -0.647  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.212   1.971  -1.425  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.286   2.866  -0.364  1.00  0.00           S1+
HETATM   11  C7  UNL     1      -2.875   4.219   0.518  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.900   2.995   1.360  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.673   0.348   0.253  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.921   0.430   0.784  1.00  0.00           O  
HETATM   15  N3  UNL     1      -0.934  -0.671   0.508  1.00  0.00           N  
HETATM   16  C10 UNL     1      -1.364  -1.766   1.350  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.901  -2.898   0.520  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.309  -3.915   1.120  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.912  -2.751  -0.850  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.489  -2.588   0.692  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.693  -2.777   0.955  1.00  0.00           O  
HETATM   22  O6  UNL     1       2.539  -3.581   0.823  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.038  -0.844   0.712  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.073   0.561   0.576  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.409  -0.829   0.976  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.599  -1.983  -1.070  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.259  -1.923  -1.766  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.056   0.562  -1.874  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.788  -0.231  -2.849  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.987   1.909   0.316  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.569   2.204  -0.099  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.904   2.552  -2.322  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.813   1.114  -1.841  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.904   4.748   0.323  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.676   4.974   0.771  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.895   2.710   1.748  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.716   2.770   2.044  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.765   0.044   0.384  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.522  -2.095   1.981  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.196  -1.455   2.034  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.749  -2.985  -1.403  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.740  -4.523   0.514  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8
CONECT    8    9   13   31
CONECT    9   10   32   33
CONECT   10   11   12
CONECT   11   12   34   35
CONECT   12   36   37
CONECT   13   14   15   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   39   40
CONECT   17   18   18   19
CONECT   19   41
CONECT   20   21   21   22
CONECT   22   42
END

HMDB0060479
     RDKit          3D
Glutathione episulfonium ion
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.2805   -0.3627    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.2156    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228   -1.3537   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.0669   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.6050   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.0750    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    0.7399   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.4175   -0.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2115    1.9714   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    2.8655   -0.3636 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8748    4.2193    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.9947    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.3480    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.4305    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.6709    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.7665    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -2.8976    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -3.9146    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.7508   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.5882    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.7769    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5814    0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -0.8439    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.5611    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.8294    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.9835   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.9234   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.5619   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.2309   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.9089    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2039   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    2.5519   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.1139   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    4.7478    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    4.9742    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    2.7103    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7697    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.0445    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.0948    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.4552    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -2.9851   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -4.5230    0.5139 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
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 12 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  1  10   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glutathione episulphonium ion	Generator

Chemical Formula

C₁₂H₂₀N₃O₆S

Average Molecular Weight

334.369

Monoisotopic Molecular Weight

334.107281077

IUPAC Name

1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium

Traditional Name

glutathione episulfonium ion

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1

InChI Key

PWVNIRRYQGQWMG-YUMQZZPRSA-O

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
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Heterocyclic fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Thiirane
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

peptide (CHEBI:34777 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060479)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	76.76 m³·mol⁻¹	ChemAxon
Polarizability	32.65 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	177.1	31661259
DarkChem	[M-H]-	172.952	31661259
DeepCCS	[M+H]+	169.45	30932474
DeepCCS	[M-H]-	167.092	30932474
DeepCCS	[M-2H]-	200.537	30932474
DeepCCS	[M+Na]+	175.766	30932474
AllCCS	[M+H]+	168.1	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	170.4	32859911
AllCCS	[M+Na]+	171.0	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutathione episulfonium ion	[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O	3673.9	Standard polar	33892256
Glutathione episulfonium ion	[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O	2657.9	Standard non polar	33892256
Glutathione episulfonium ion	[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O	2964.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutathione episulfonium ion,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	2805.6	Semi standard non polar	33892256
Glutathione episulfonium ion,1TMS,isomer #2	C[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	2761.6	Semi standard non polar	33892256
Glutathione episulfonium ion,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	2776.5	Semi standard non polar	33892256
Glutathione episulfonium ion,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	2733.6	Semi standard non polar	33892256
Glutathione episulfonium ion,1TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O	2863.0	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C	2730.4	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	2758.4	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	2958.5	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C	2770.7	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	2761.8	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	2809.7	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	2732.7	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C	2700.6	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	2795.8	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2718.2	Semi standard non polar	33892256
Glutathione episulfonium ion,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	2784.7	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2729.2	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2751.4	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #11	C[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2930.7	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2750.3	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2920.0	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2914.4	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2746.4	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2764.7	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	2754.9	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2820.9	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2800.9	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #7	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	2949.5	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2719.8	Semi standard non polar	33892256
Glutathione episulfonium ion,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2776.8	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2726.7	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2907.6	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2893.1	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2769.2	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2781.8	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2907.4	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2806.9	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #6	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C	2945.7	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2919.3	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2756.2	Semi standard non polar	33892256
Glutathione episulfonium ion,4TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2892.1	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2774.2	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2760.4	Standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3242.4	Standard polar	33892256
Glutathione episulfonium ion,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2904.5	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2764.3	Standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3460.2	Standard polar	33892256
Glutathione episulfonium ion,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2892.5	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2830.2	Standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3621.1	Standard polar	33892256
Glutathione episulfonium ion,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2904.3	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2819.9	Standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3413.5	Standard polar	33892256
Glutathione episulfonium ion,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2878.7	Semi standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2812.2	Standard non polar	33892256
Glutathione episulfonium ion,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3444.7	Standard polar	33892256
Glutathione episulfonium ion,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2897.7	Semi standard non polar	33892256
Glutathione episulfonium ion,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2821.4	Standard non polar	33892256
Glutathione episulfonium ion,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3118.0	Standard polar	33892256
Glutathione episulfonium ion,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	3002.5	Semi standard non polar	33892256
Glutathione episulfonium ion,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	2952.6	Semi standard non polar	33892256
Glutathione episulfonium ion,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	3017.4	Semi standard non polar	33892256
Glutathione episulfonium ion,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	2972.5	Semi standard non polar	33892256
Glutathione episulfonium ion,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O	3040.5	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3148.8	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3190.6	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3338.1	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3162.4	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3190.1	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3213.1	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	3158.5	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3120.0	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3188.1	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3177.3	Semi standard non polar	33892256
Glutathione episulfonium ion,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3228.0	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3341.7	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3372.8	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3532.7	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3414.9	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3565.9	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3545.0	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3370.0	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3396.2	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3358.6	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3419.5	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3427.6	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	3549.2	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3344.3	Semi standard non polar	33892256
Glutathione episulfonium ion,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3401.0	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3519.4	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.3	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.4	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3579.2	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3598.7	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3747.5	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3606.8	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3767.0	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3765.6	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3567.9	Semi standard non polar	33892256
Glutathione episulfonium ion,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](C[S+]1CC1)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3748.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-7291000000-7a090d530e1aa00e38fb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-6251369000-24a9aa3330a9715e7abe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathione episulfonium ion GC-MS ("Glutathione episulfonium ion,2TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Glutathione episulfonium ion 10V, Positive-QTOF	splash10-05a9-3094000000-cc562ed0d1b357394d55	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathione episulfonium ion 20V, Positive-QTOF	splash10-00dr-9340000000-b583243e4ed3f775d8c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathione episulfonium ion 40V, Positive-QTOF	splash10-0h90-9310000000-1e000b2793610275ba1b	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

139917

KEGG Compound ID

C14874

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159079

PDB ID

Not Available

ChEBI ID

34777

Food Biomarker Ontology

Not Available

VMH ID

M01978

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

2. Glutathione S-transferase Mu 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM1
Uniprot ID:: P09488
Molecular weight:: 25711.555

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

3. Glutathione S-transferase kappa 1

General function:: Involved in protein disulfide oxidoreductase activity
Specific function:: Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:: GSTK1
Uniprot ID:: Q9Y2Q3
Molecular weight:: 31565.605

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

General function:: Involved in glutathione transferase activity
Specific function:: Also functions as a glutathione peroxidase.
Gene Name:: MGST3
Uniprot ID:: O14880
Molecular weight:: 16516.185

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

5. Glutathione S-transferase Mu 3

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:: GSTM3
Uniprot ID:: P21266
Molecular weight:: 26559.32

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

6. Glutathione S-transferase A1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTA1
Uniprot ID:: P08263
Molecular weight:: 25630.785

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:: MGST1
Uniprot ID:: P10620
Molecular weight:: 17598.45

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

8. Glutathione S-transferase Mu 4

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:: GSTM4
Uniprot ID:: Q03013
Molecular weight:: 25561.095

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

9. Glutathione S-transferase Mu 5

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM5
Uniprot ID:: P46439
Molecular weight:: 25674.455

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

General function:: Involved in enzyme activator activity
Specific function:: Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:: MGST2
Uniprot ID:: Q99735
Molecular weight:: 16620.4

Reactions

1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromide	details

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for Glutathione episulfonium ion (HMDB0060479)

MOL for HMDB0060479 (Glutathione episulfonium ion)

3D MOL for HMDB0060479 (Glutathione episulfonium ion)

3D SDF for HMDB0060479 (Glutathione episulfonium ion)

3D-SDF for HMDB0060479 (Glutathione episulfonium ion)

PDB for HMDB0060479 (Glutathione episulfonium ion)

3D PDB for HMDB0060479 (Glutathione episulfonium ion)

SMILES for HMDB0060479 (Glutathione episulfonium ion)

INCHI for HMDB0060479 (Glutathione episulfonium ion)

Structure for HMDB0060479 (Glutathione episulfonium ion)

3D Structure for HMDB0060479 (Glutathione episulfonium ion)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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