MiMeDB: Showing metabocard for Glutathione episulfonium ion (MMDBc0030064)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:52:34 UTC

Update Date

2024-04-30 19:44:29 UTC

Metabolite ID

MMDBc0030064

Metabolite Identification

Common Name

Glutathione episulfonium ion

Description

Glutathione episulfonium ion is a member of the chemical class known as Peptides. 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>
MMDBc0030064

> <DATABASE_NAME>
MIME

> <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

Synonyms

Value	Source
Glutathione episulphonium ion	Generator

Molecular Formula

C₁₂H₂₀N₃O₆S

Average Mass

334.369

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-7291000000-7a090d530e1aa00e38fb	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-6251369000-24a9aa3330a9715e7abe	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Glutathione episulfonium ion,2TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05a9-3094000000-cc562ed0d1b357394d55	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9340000000-b583243e4ed3f775d8c3	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h90-9310000000-1e000b2793610275ba1b	2017-10-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	561.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	482.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	55.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	233.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	290.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	241.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	416.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	905.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	649.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	154.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	599.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	168.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	40.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	441.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	646.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	55.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	254.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	688.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	557.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Glutathione episulfonium ion_TMS_1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	standard non polar	2025-10-23	1944.47
Gas Chromatography	Glutathione episulfonium ion_TMS_2	C[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1888.47
Gas Chromatography	Glutathione episulfonium ion_TMS_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	standard non polar	2025-10-23	1914.56
Gas Chromatography	Glutathione episulfonium ion_TMS_4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	standard non polar	2025-10-23	1375.98
Gas Chromatography	Glutathione episulfonium ion_TMS_5	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O	standard non polar	2025-10-23	1626.08
Gas Chromatography	Glutathione episulfonium ion_TMS_6	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	standard non polar	2025-10-23	1633.66
Gas Chromatography	Glutathione episulfonium ion_TMS_7	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	standard non polar	2025-10-23	3107.81
Gas Chromatography	Glutathione episulfonium ion_TMS_8	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	standard non polar	2025-10-23	1803.43
Gas Chromatography	Glutathione episulfonium ion_TMS_9	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	standard non polar	2025-10-23	2019.8
Gas Chromatography	Glutathione episulfonium ion_TMS_10	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	standard non polar	2025-10-23	2011.6
Gas Chromatography	Glutathione episulfonium ion_TMS_11	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	standard non polar	2025-10-23	2079.92
Gas Chromatography	Glutathione episulfonium ion_TMS_12	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	standard non polar	2025-10-23	1415.6
Gas Chromatography	Glutathione episulfonium ion_TMS_13	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	standard non polar	2025-10-23	2287.1
Gas Chromatography	Glutathione episulfonium ion_TMS_14	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	standard non polar	2025-10-23	2428.79
Gas Chromatography	Glutathione episulfonium ion_TMS_15	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	standard non polar	2025-10-23	2201.03
Gas Chromatography	Glutathione episulfonium ion_TMS_16	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	standard non polar	2025-10-23	2650.81
Gas Chromatography	Glutathione episulfonium ion_TMS_17	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	standard non polar	2025-10-23	2413.88
Gas Chromatography	Glutathione episulfonium ion_TMS_18	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	standard non polar	2025-10-23	1825.89
Gas Chromatography	Glutathione episulfonium ion_TMS_19	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	standard non polar	2025-10-23	2772.59
Gas Chromatography	Glutathione episulfonium ion_TMS_20	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	standard non polar	2025-10-23	1877.13
Gas Chromatography	Glutathione episulfonium ion_TMS_21	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	standard non polar	2025-10-23	1640.13
Gas Chromatography	Glutathione episulfonium ion_TMS_22	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	standard non polar	2025-10-23	2158.34
Gas Chromatography	Glutathione episulfonium ion_TMS_23	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	standard non polar	2025-10-23	1698.35
Gas Chromatography	Glutathione episulfonium ion_TMS_24	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	standard non polar	2025-10-23	2620.51
Gas Chromatography	Glutathione episulfonium ion_TMS_25	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	standard non polar	2025-10-23	2181.74
Gas Chromatography	Glutathione episulfonium ion_TMS_26	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	standard non polar	2025-10-23	2220.14
Gas Chromatography	Glutathione episulfonium ion_TMS_27	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	standard non polar	2025-10-23	2160.46
Gas Chromatography	Glutathione episulfonium ion_TMS_28	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	standard non polar	2025-10-23	1878.03
Gas Chromatography	Glutathione episulfonium ion_TMS_29	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	standard non polar	2025-10-23	2469.74
Gas Chromatography	Glutathione episulfonium ion_TMS_30	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	standard non polar	2025-10-23	868.79
Gas Chromatography	Glutathione episulfonium ion_TMS_31	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	standard non polar	2025-10-23	2881.41
Gas Chromatography	Glutathione episulfonium ion_TMS_32	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	standard non polar	2025-10-23	1522.54
Gas Chromatography	Glutathione episulfonium ion_TMS_33	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	standard non polar	2025-10-23	1540.3
Gas Chromatography	Glutathione episulfonium ion_TMS_34	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	standard non polar	2025-10-23	1922.11
Gas Chromatography	Glutathione episulfonium ion_TMS_35	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	standard non polar	2025-10-23	3150.07
Gas Chromatography	Glutathione episulfonium ion_TMS_36	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	standard non polar	2025-10-23	2044.79
Gas Chromatography	Glutathione episulfonium ion_TMS_37	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	standard non polar	2025-10-23	1744.54
Gas Chromatography	Glutathione episulfonium ion_TMS_38	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	standard non polar	2025-10-23	2505.3
Gas Chromatography	Glutathione episulfonium ion_TMS_39	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	standard non polar	2025-10-23	2226.44
Gas Chromatography	Glutathione episulfonium ion_TMS_40	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	standard non polar	2025-10-23	1820.12
Gas Chromatography	Glutathione episulfonium ion_TMS_41	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	standard non polar	2025-10-23	1973.07
Gas Chromatography	Glutathione episulfonium ion_TMS_42	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	standard non polar	2025-10-23	1255.63
Gas Chromatography	Glutathione episulfonium ion_TMS_43	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	standard non polar	2025-10-23	2156.83
Gas Chromatography	Glutathione episulfonium ion_TMS_44	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	standard non polar	2025-10-23	2262.4
Gas Chromatography	Glutathione episulfonium ion_TMS_45	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	standard non polar	2025-10-23	2513.91
Gas Chromatography	Glutathione episulfonium ion_TMS_46	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	standard non polar	2025-10-23	2754.17
Gas Chromatography	Glutathione episulfonium ion_TMS_47	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	standard non polar	2025-10-23	2209.91
Gas Chromatography	Glutathione episulfonium ion_TMS_1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	standard polar	2025-10-23	1522.14
Gas Chromatography	Glutathione episulfonium ion_TMS_2	C[Si](C)(C)OC(=NCC(=O)O)[C@H](C[S+]1CC1)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	2797.03
Gas Chromatography	Glutathione episulfonium ion_TMS_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	standard polar	2025-10-23	2357.74
Gas Chromatography	Glutathione episulfonium ion_TMS_4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O	standard polar	2025-10-23	2277.11
Gas Chromatography	Glutathione episulfonium ion_TMS_5	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](C[S+]1CC1)C(O)=NCC(=O)O)C(=O)O	standard polar	2025-10-23	1594.36
Gas Chromatography	Glutathione episulfonium ion_TMS_6	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	standard polar	2025-10-23	2527.69
Gas Chromatography	Glutathione episulfonium ion_TMS_7	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	standard polar	2025-10-23	1577.57
Gas Chromatography	Glutathione episulfonium ion_TMS_8	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	standard polar	2025-10-23	1579.76
Gas Chromatography	Glutathione episulfonium ion_TMS_9	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	standard polar	2025-10-23	2396.72
Gas Chromatography	Glutathione episulfonium ion_TMS_10	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	standard polar	2025-10-23	2231.21
Gas Chromatography	Glutathione episulfonium ion_TMS_11	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	standard polar	2025-10-23	683.96
Gas Chromatography	Glutathione episulfonium ion_TMS_12	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	standard polar	2025-10-23	2243.54
Gas Chromatography	Glutathione episulfonium ion_TMS_13	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	standard polar	2025-10-23	1154.62
Gas Chromatography	Glutathione episulfonium ion_TMS_14	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	standard polar	2025-10-23	2602.24
Gas Chromatography	Glutathione episulfonium ion_TMS_15	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	standard polar	2025-10-23	1419.09
Gas Chromatography	Glutathione episulfonium ion_TMS_16	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	standard polar	2025-10-23	1139.63
Gas Chromatography	Glutathione episulfonium ion_TMS_17	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	standard polar	2025-10-23	1895.17
Gas Chromatography	Glutathione episulfonium ion_TMS_18	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	standard polar	2025-10-23	2416.33
Gas Chromatography	Glutathione episulfonium ion_TMS_19	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	standard polar	2025-10-23	1855.86
Gas Chromatography	Glutathione episulfonium ion_TMS_20	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	standard polar	2025-10-23	1805.63
Gas Chromatography	Glutathione episulfonium ion_TMS_21	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	standard polar	2025-10-23	2104.96
Gas Chromatography	Glutathione episulfonium ion_TMS_22	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	standard polar	2025-10-23	721.08
Gas Chromatography	Glutathione episulfonium ion_TMS_23	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	standard polar	2025-10-23	2579.22
Gas Chromatography	Glutathione episulfonium ion_TMS_24	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	standard polar	2025-10-23	2451.52
Gas Chromatography	Glutathione episulfonium ion_TMS_25	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	standard polar	2025-10-23	883.421
Gas Chromatography	Glutathione episulfonium ion_TMS_26	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	standard polar	2025-10-23	3265.28
Gas Chromatography	Glutathione episulfonium ion_TMS_27	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	standard polar	2025-10-23	1393.46
Gas Chromatography	Glutathione episulfonium ion_TMS_28	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	standard polar	2025-10-23	2111.83
Gas Chromatography	Glutathione episulfonium ion_TMS_29	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	standard polar	2025-10-23	2569.91
Gas Chromatography	Glutathione episulfonium ion_TMS_30	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	standard polar	2025-10-23	1836.27
Gas Chromatography	Glutathione episulfonium ion_TMS_31	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	standard polar	2025-10-23	1837.47
Gas Chromatography	Glutathione episulfonium ion_TMS_32	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	standard polar	2025-10-23	1474.41
Gas Chromatography	Glutathione episulfonium ion_TMS_33	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	standard polar	2025-10-23	1888.55
Gas Chromatography	Glutathione episulfonium ion_TMS_34	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	standard polar	2025-10-23	978.509
Gas Chromatography	Glutathione episulfonium ion_TMS_35	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	standard polar	2025-10-23	2174.1
Gas Chromatography	Glutathione episulfonium ion_TMS_36	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	standard polar	2025-10-23	1806.8
Gas Chromatography	Glutathione episulfonium ion_TMS_37	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	standard polar	2025-10-23	2030.3
Gas Chromatography	Glutathione episulfonium ion_TMS_38	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	standard polar	2025-10-23	1492.57
Gas Chromatography	Glutathione episulfonium ion_TMS_39	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	standard polar	2025-10-23	1612.72
Gas Chromatography	Glutathione episulfonium ion_TMS_40	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	standard polar	2025-10-23	2021.45
Gas Chromatography	Glutathione episulfonium ion_TMS_41	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	standard polar	2025-10-23	1859.59
Gas Chromatography	Glutathione episulfonium ion_TMS_42	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	standard polar	2025-10-23	1386.36
Gas Chromatography	Glutathione episulfonium ion_TMS_43	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	standard polar	2025-10-23	1718.79
Gas Chromatography	Glutathione episulfonium ion_TMS_44	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	standard polar	2025-10-23	2155.25
Gas Chromatography	Glutathione episulfonium ion_TMS_45	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	standard polar	2025-10-23	2539.89
Gas Chromatography	Glutathione episulfonium ion_TMS_46	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	standard polar	2025-10-23	1584.73
Gas Chromatography	Glutathione episulfonium ion_TMS_47	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	standard polar	2025-10-23	2206.33

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192428	Glutathione S-transferase Mu 2	Enzyme	P28161	Homo sapiens
MMDBp0192431	Glutathione S-transferase Mu 1	Enzyme	P09488	Homo sapiens
MMDBp0192433	Glutathione S-transferase kappa 1	Enzyme	Q9Y2Q3	Homo sapiens
MMDBp0192434	Microsomal glutathione S-transferase 3	Enzyme	O14880	Homo sapiens
MMDBp0192435	Glutathione S-transferase Mu 3	Enzyme	P21266	Homo sapiens
MMDBp0192436	Glutathione S-transferase A1	Enzyme	P08263	Homo sapiens
MMDBp0192438	Microsomal glutathione S-transferase 1	Enzyme	P10620	Homo sapiens
MMDBp0192439	Glutathione S-transferase Mu 4	Enzyme	Q03013	Homo sapiens
MMDBp0192440	Glutathione S-transferase Mu 5	Enzyme	P46439	Homo sapiens
MMDBp0192441	Microsomal glutathione S-transferase 2	Enzyme	Q99735	Homo sapiens
MMDBp0192442	Glutathione S-transferase omega-1	Enzyme	P78417	Homo sapiens
MMDBp0192443	Glutathione S-transferase A5	Enzyme	Q7RTV2	Homo sapiens
MMDBp0192444	Glutathione S-transferase A2	Enzyme	P09210	Homo sapiens
MMDBp0192446	Glutathione S-transferase A3	Enzyme	Q16772	Homo sapiens
MMDBp0192447	Glutathione S-transferase A4	Enzyme	O15217	Homo sapiens
MMDBp0192451	Glutathione S-transferase omega-2	Enzyme	Q9H4Y5	Homo sapiens
MMDBp0192452	Glutathione S-transferase theta-1	Unknown	P30711	Homo sapiens
MMDBp0192454	Glutathione S-transferase P	Enzyme	P09211	Homo sapiens
MMDBp0196825	Glutathione S-transferase theta-2B	Unknown	P0CG30

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Methylglyoxal Degradation I		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Mycobacterium tuberculosis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Bacillus amyloliquefaciens Streptococcus pneumoniae Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Alistipes finegoldii DSM 17242 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Blautia hansenii DSM 20583 Blautia obeum A2-162 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eggerthella lenta DSM 2243 Enterococcus faecalis Enterococcus hirae ATCC 9790 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Haemophilus parainfluenzae T3T1 Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Porphyromonas asaccharolytica DSM 20707 Porphyromonas gingivalis ATCC 33277 Ruminococcus torques L2-14 Streptococcus salivarius Pelobacter carbinolicus Campylobacter rectus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Desulfovibrio salexigens Acidithiobacillus ferrooxidans Rhodopseudomonas palustris Deinococcus radiodurans Streptococcus oralis Streptococcus sanguinis Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus uberis Enterococcus gallinarum Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Clostridium kluyveri Listeria monocytogenes Corynebacterium glutamicum Mycobacterium avium Desulfobacterium autotrophicum Xylella fastidiosa Roseobacter denitrificans Acidothermus cellulolyticus Alistipes putredinis Neisseria subflava Enterococcus avium Thiobacillus denitrificans Enterococcus casseliflavus Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Leptotrichia buccalis Enterococcus cecorum Mitsuokella multacida Enterococcus durans Blautia hydrogenotrophica Burkholderia vietnamiensis Holdemania filiformis Streptococcus peroris Enterobacter cancerogenus Alloprevotella tannerae Bacillus pseudofirmus Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Methylibium petroleiphilum Pelotomaculum thermopropionicum Citrobacter youngae Collinsella stercoris Burkholderia ambifaria Ilyobacter polytropus Anaerotruncus colihominis Alicycliphilus denitrificans Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Dialister invisus Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides intestinalis Coprococcus comes Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Bacteroides xylanisolvens Blautia hansenii Blautia obeum Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Fusobacterium nucleatum Gemella sanguinis Haemophilus parainfluenzae Klebsiella variicola Odoribacter splanchnicus Porphyromonas asaccharolytica Streptococcus mitis Streptococcus parasanguinis Streptococcus suis Veillonella parvula Gemella haemolysans Granulicatella adiacens Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Atopobium parvulum DSM 20469 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bradyrhizobium japonicum USDA 110 Campylobacter concisus 13826 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Finegoldia magna ATCC 29328 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kytococcus sedentarius DSM 20547 Lactococcus lactis subsp. cremoris SK11 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus epidermidis ATCC 12228 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus agalactiae 2603V/R Streptococcus agalactiae NEM316 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus oralis Uo5 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides cellulosilyticus DSM 14838 Bacteroides fluxus YIT 12057 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Alistipes putredinis DSM 17216 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Bacteroides dorei DSM 17855 Spirosoma linguale Cetobacterium somerae ATCC BAA-474 Fusobacterium gonidiaformans 3-1-5R Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Campylobacter rectus RM3267 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium linens Streptomyces avermitilis Atopobium minutum 10063974 Collinsella stercoris DSM 13279 Collinsella tanakaei YIT 12063 Slackia piriformis YIT 12062 Bacillus altitudinis Bacillus infantis NRRL B-14911 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Gemella haemolysans ATCC 10379 Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Granulicatella adiacens ATCC 49175 Granulicatella elegans Granulicatella elegans ATCC 700633 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactococcus garvieae Streptococcus infantis ATCC 700779 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] torques ATCC 27756 Oribacterium sinus F0268 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 [Clostridium] innocuum 2959 Clostridium spiroforme [Clostridium] spiroforme DSM 1552 Holdemania filiformis DSM 12042 Solobacterium moorei F0204 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Anaerococcus hydrogenalis DSM 7454 Anaerococcus vaginalis ATCC 51170 Peptoniphilus harei ACS-146-V-Sch2b Peptoniphilus indolicus ATCC 29427 Halococcus morrhuae DSM 1307 Halococcus morrhuae Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Eggerthella sp. YY7918 Lachnoclostridium phytofermentans ISDg Streptococcus mitis B6 Streptococcus parasanguinis FW213 Streptococcus suis GZ1 Acholeplasma laidlawii PG-8A Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Carboxydothermus hydrogenoformans Z-2901 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Conexibacter woesei DSM 14684 Corynebacterium glutamicum R Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Deinococcus proteolyticus MRP Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Mycobacterium leprae TN Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium leprae Br4923 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Natranaerobius thermophilus JW/NM-WN-LF Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Thermobaculum terrenum ATCC BAA-798 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Sphaerobacter thermophilus DSM 20745 Streptococcus suis BM407 Streptomyces scabiei 87.22 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Aspergillus novofumigatus Aspergillus novofumigatus IBT 16806 Aspergillus phoenicis Aspergillus ruber Aspergillus sclerotioniger Aspergillus glaucus Aspergillus aculeatus ATCC 16872 Aspergillus leporis Aspergillus niger ATCC 1015 Aspergillus oryzae RIB40 Aspergillus terreus NIH2624 Aspergillus wentii Aspergillus clavatus NRRL 1 Aspergillus fischeri NRRL 181 Aspergillus fumigatus A1163 Aspergillus fumigatus Af293 Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus taichungensis Aspergillus tamarii Aspergillus thermomutatus Aspergillus tubingensis Aspergillus violaceofuscus Aspergillus viridinutans Penicillium brasilianum Penicillium brevicompactum Penicillium canescens Penicillium chermesinum Penicillium citrinum Penicillium concentricum Penicillium daleae Penicillium griseofulvum Penicillium hordei Penicillium italicum Penicillium nalgiovense Penicillium oxalicum Penicillium polonicum Penicillium roqueforti FM164 Penicillium solitum Penicillium steckii Penicillium thymicola Penicillium vulpinum Verticillium alfalfae VaMs.102 Trichoderma arundinaceum Trichoderma asperellum Trichoderma atroviride IMI 206040 Trichoderma citrinoviride Trichoderma harzianum Trichoderma longibrachiatum Trichoderma parareesei Trichoderma reesei QM6a Trichoderma virens Trichoderma virens Gv29-8 Fusarium acutatum Fusarium fujikuroi IMI 58289 Fusarium mangiferae Fusarium nygamai Fusarium proliferatum ET1 Fusarium subglutinans Fusarium verticillioides 7600 Fusarium heterosporum Fusarium equiseti Fusarium oxysporum Fo5176 Fusarium oxysporum f. sp. lycopersici 4287 Fusarium austroamericanum Fusarium graminearum PH-1 Fusarium poae Fusarium pseudograminearum CS3096 Fusarium sporotrichioides Fusarium vanettenii Fusarium vanettenii 77-13-4 Fusarium tricinctum Paraburkholderia graminis C4D1M Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Anaerobutyricum hallii DSM 3353 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Pelagibacter ubique HTCC1062 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Clostridium lentocellum DSM 5427 Cellvibrio japonicus Ueda107 Chitinophaga pinensis DSM 2588 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfovibrio salexigens DSM 2638 Dichelobacter nodosus VCS1703A Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Francisella tularensis subsp. holarctica LVS Geobacter metallireducens GS-15 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Granulibacter bethesdensis CGDNIH1 Haemophilus parasuis SH0165 Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Haloterrigena turkmenica DSM 5511 Halothiobacillus neapolitanus c2 Heliobacterium modesticaldum Ice1 Herminiimonas arsenicoxydans Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Microcystis aeruginosa NIES-843 Natrialba magadii ATCC 43099 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Haemophilus ducreyi 35000HP Xanthomonas axonopodis pv. citri str. 306 Nitrosomonas europaea ATCC 19718 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Synechococcus sp. JA-2-3B'a(2-13) Magnetococcus sp. MC-1 Candidatus Ruthia magnifica str. Cm (Calyptogena magnifica) Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Alteromonas macleodii str. 'Deep ecotype' Gemmatimonas aurantiaca T-27 Thermanaerovibrio acidaminovorans DSM 6589 Denitrovibrio acetiphilus DSM 12809 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Planctomyces limnophilus DSM 3776 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Prochlorococcus marinus subsp. marinus str. CCMP1375 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus subsp. pastoris str. CCMP1986 Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. AS9601 Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9301 Prochlorococcus marinus str. MIT 9215 Prochlorococcus marinus str. MIT 9211 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. WH 7803 Synechococcus sp. RCC307 Synechococcus sp. PCC 7002 Taylorella equigenitalis MCE9 Teredinibacter turnerae T7901 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zymomonas mobilis subsp. pomaceae ATCC 29192 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0060479

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

CMMC Knowledgebase

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 ]

Showing metabocard for Glutathione episulfonium ion (MMDBc0030064)

MOL for #<Metabolite:0x00007f2e389bb960>

3D MOL for #<Metabolite:0x00007f2e389bb960>

3D SDF for #<Metabolite:0x00007f2e389bb960>

3D-SDF for #<Metabolite:0x00007f2e389bb960>

PDB for #<Metabolite:0x00007f2e389bb960>

3D PDB for #<Metabolite:0x00007f2e389bb960>

SMILES for #<Metabolite:0x00007f2e389bb960>

INCHI for #<Metabolite:0x00007f2e389bb960>

Structure for #<Metabolite:0x00007f2e389bb960>

3D Structure for #<Metabolite:0x00007f2e389bb960>