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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:11:20 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062528

Secondary Accession Numbers

HMDB62528

Metabolite Identification

Common Name

1-(s-glutathionyl)-2,4-dinitrobenzene

Description

1-(s-glutathionyl)-2,4-dinitrobenzene, also known as dinitrophenyl-S-glutathione or DNP-SG, 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. 1-(s-glutathionyl)-2,4-dinitrobenzene is a very strong basic compound (based on its pKa). A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group.

Structure

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

  Mrv0541 05041404302D          

 34 34  0  0  1  0            999 V2000
    3.1110    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414   -0.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7313    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    4.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -2.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 18  6  1  0  0  0  0
 18 15  1  0  0  0  0
 10 19  1  1  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 16  2  0  0  0  0
 28 20  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31 21  2  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END

HMDB0062528
     RDKit          3D
1-(s-glutathionyl)-2,4-dinitrobenzene
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.3524   -3.2681   -1.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -3.6506   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4195   -3.5016   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.1885   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.0502    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0063    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    0.2328   -0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4421    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2621    1.8435    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    2.1620    0.8610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.7204    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.3208   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.8011   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.5538   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -2.7271   -0.8296 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7108   -3.1046   -2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -3.4620    0.0982 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0163   -1.1516    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0241    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.3928    2.6346 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3147    1.5915    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.5679    3.6147 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1997    2.5675   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    2.3518   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.8251    0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    4.9282   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    5.1909   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    4.5123   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    6.2147   -2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.0155    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -2.1253    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -3.3512    2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.2918   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.9520   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -4.7750   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -3.8873    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -4.2223   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.3339   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.9500   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.3184   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.1945    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.0978    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.7678    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.8936   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1434   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.7211    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.0122    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    4.6400   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    5.8520   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    6.9683   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -3.2143    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 32 51  1  0
M  CHG  4  15   1  17  -1  20   1  22  -1
M  END

  Mrv0541 05041404302D          

 34 34  0  0  1  0            999 V2000
    3.1110    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414   -0.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7313    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    4.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -2.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 18  6  1  0  0  0  0
 18 15  1  0  0  0  0
 10 19  1  1  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 16  2  0  0  0  0
 28 20  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31 21  2  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062528

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

> <INCHI_KEY>
FXEUKVKGTKDDIQ-UWVGGRQHSA-N

> <FORMULA>
C16H19N5O10S

> <MOLECULAR_WEIGHT>
473.415

> <EXACT_MASS>
473.085262543

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.877234774505894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.298061128089068

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8812248385509385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5951588582751244

> <JCHEM_PKA_STRONGEST_BASIC>
9.30631875604612

> <JCHEM_POLAR_SURFACE_AREA>
250.45999999999995

> <JCHEM_REFRACTIVITY>
108.34049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitrophenyl-S-glutathione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062528
     RDKit          3D
1-(s-glutathionyl)-2,4-dinitrobenzene
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.3524   -3.2681   -1.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -3.6506   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4195   -3.5016   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.1885   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.0502    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0063    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    0.2328   -0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4421    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2621    1.8435    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    2.1620    0.8610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.7204    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.3208   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.8011   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.5538   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -2.7271   -0.8296 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7108   -3.1046   -2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -3.4620    0.0982 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0163   -1.1516    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0241    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.3928    2.6346 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3147    1.5915    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.5679    3.6147 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1997    2.5675   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    2.3518   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.8251    0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    4.9282   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    5.1909   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    4.5123   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    6.2147   -2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.0155    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -2.1253    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -3.3512    2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.2918   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.9520   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -4.7750   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -3.8873    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -4.2223   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.3339   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.9500   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.3184   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.1945    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.0978    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.7678    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.8936   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1434   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.7211    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.0122    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    4.6400   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    5.8520   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    6.9683   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -3.2143    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 32 51  1  0
M  CHG  4  15   1  17  -1  20   1  22  -1
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    8   11                                                       
CONECT    6   14   18                                                       
CONECT    7   10   32                                                       
CONECT    8    1    5   20                                                  
CONECT    9    2   16   17   33                                             
CONECT   10    7   15   19   34                                             
CONECT   11    5   12   21                                                  
CONECT   12    3   11   32                                                  
CONECT   13    4   19   22                                                  
CONECT   14    6   23   24                                                  
CONECT   15   10   18   25                                                  
CONECT   16    9   26   27                                                  
CONECT   17    9                                                            
CONECT   18    6   15                                                       
CONECT   19   10   13                                                       
CONECT   20    8   28   29                                                  
CONECT   21   11   30   31                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32    7   12                                                       
CONECT   33    9                                                            
CONECT   34   10                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0062528
HETATM    1  N1  UNL     1      -3.352  -3.268  -1.608  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.893  -3.651  -0.264  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.420  -3.502  -0.249  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.833  -2.189  -0.556  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.126  -1.050   0.291  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.786  -1.006   1.342  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.583   0.233  -0.129  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.801   1.442   0.623  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.262   1.843   1.573  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.836   2.162   0.861  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.671   0.720   0.301  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.667   0.321  -1.000  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.321  -0.801  -1.410  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.008  -1.554  -0.477  1.00  0.00           C  
HETATM   15  N3  UNL     1       4.708  -2.727  -0.830  1.00  0.00           N1+
HETATM   16  O2  UNL     1       4.711  -3.105  -2.017  1.00  0.00           O  
HETATM   17  O3  UNL     1       5.385  -3.462   0.098  1.00  0.00           O1-
HETATM   18  C11 UNL     1       4.016  -1.152   0.852  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.362  -0.024   1.280  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.367   0.393   2.635  1.00  0.00           N1+
HETATM   21  O4  UNL     1       3.315   1.592   2.965  1.00  0.00           O  
HETATM   22  O5  UNL     1       3.434  -0.568   3.615  1.00  0.00           O1-
HETATM   23  C13 UNL     1      -1.200   2.568  -0.255  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.254   2.352  -1.493  1.00  0.00           O  
HETATM   25  N5  UNL     1      -1.504   3.825   0.281  1.00  0.00           N  
HETATM   26  C14 UNL     1      -1.890   4.928  -0.587  1.00  0.00           C  
HETATM   27  C15 UNL     1      -0.767   5.191  -1.540  1.00  0.00           C  
HETATM   28  O7  UNL     1       0.274   4.512  -1.503  1.00  0.00           O  
HETATM   29  O8  UNL     1      -0.915   6.215  -2.472  1.00  0.00           O  
HETATM   30  C16 UNL     1      -3.651  -3.015   0.816  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.518  -2.125   0.576  1.00  0.00           O  
HETATM   32  O10 UNL     1      -3.470  -3.351   2.150  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.045  -2.292  -1.801  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.969  -3.952  -2.270  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.165  -4.775  -0.254  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.977  -3.887   0.717  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.012  -4.222  -1.029  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.299  -2.334  -0.509  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.996  -1.950  -1.654  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.044   0.318  -1.004  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.698   1.194   1.290  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.306   1.098   2.429  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.130   2.768   2.106  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.140   0.894  -1.756  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.332  -1.143  -2.448  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.548  -1.721   1.611  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.469   4.012   1.294  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.769   4.640  -1.207  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.056   5.852  -0.006  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.546   6.968  -2.261  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.122  -3.214   2.882  1.00  0.00           H  
CONECT    1    2   33   34
CONECT    2    3   30   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    6    7
CONECT    7    8   40
CONECT    8    9   23   41
CONECT    9   10   42   43
CONECT   10   11
CONECT   11   12   12   19
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   18   19   19   46
CONECT   19   20
CONECT   20   21   21   22
CONECT   23   24   24   25
CONECT   25   26   47
CONECT   26   27   48   49
CONECT   27   28   28   29
CONECT   29   50
CONECT   30   31   31   32
CONECT   32   51
END

HMDB0062528
     RDKit          3D
1-(s-glutathionyl)-2,4-dinitrobenzene
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.3524   -3.2681   -1.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -3.6506   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4195   -3.5016   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.1885   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.0502    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0063    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    0.2328   -0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4421    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2621    1.8435    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    2.1620    0.8610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.7204    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.3208   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.8011   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.5538   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -2.7271   -0.8296 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7108   -3.1046   -2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -3.4620    0.0982 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0163   -1.1516    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0241    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.3928    2.6346 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3147    1.5915    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.5679    3.6147 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1997    2.5675   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    2.3518   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.8251    0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    4.9282   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    5.1909   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    4.5123   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    6.2147   -2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.0155    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -2.1253    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -3.3512    2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.2918   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.9520   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -4.7750   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -3.8873    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -4.2223   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.3339   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.9500   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.3184   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.1945    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.0978    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.7678    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.8936   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1434   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.7211    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.0122    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    4.6400   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    5.8520   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    6.9683   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -3.2143    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 32 51  1  0
M  CHG  4  15   1  17  -1  20   1  22  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dinitrophenyl-S-glutathione	ChEBI
DNP-S-Glutathione	ChEBI
DNP-SG	ChEBI
GS-DNP	HMDB
GSH-S-DNP	HMDB

Chemical Formula

C₁₆H₁₉N₅O₁₀S

Average Molecular Weight

473.415

Monoisotopic Molecular Weight

473.085262543

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

Traditional Name

dinitrophenyl-S-glutathione

CAS Registry Number

26289-39-4

SMILES

[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

InChI Key

FXEUKVKGTKDDIQ-UWVGGRQHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Nitrobenzene
Aryl thioether
Nitroaromatic compound
Thiophenol ether
Alkylarylthioether
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Organic nitro compound
C-nitro compound
Secondary carboxylic acid amide
Thioether
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organic oxoazanium
Primary amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organic zwitterion
Amine
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

glutathione conjugate (CHEBI:8927 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062528)

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	0.032 g/l	ALOGPS
LogP	-1.33	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-3.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	250.46 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	108.34 m³·mol⁻¹	ChemAxon
Polarizability	42.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	207.207	31661259
DarkChem	[M-H]-	197.153	31661259
DeepCCS	[M+H]+	204.597	30932474
DeepCCS	[M-H]-	202.394	30932474
DeepCCS	[M-2H]-	235.636	30932474
DeepCCS	[M+Na]+	211.369	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(s-glutathionyl)-2,4-dinitrobenzene	[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O	5222.2	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene	[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O	3178.0	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene	[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O	4452.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(s-glutathionyl)-2,4-dinitrobenzene,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O	4040.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4011.9	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O	4135.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4029.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O	4069.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C	3940.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	4051.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3918.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	4033.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3941.9	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3908.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	4006.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C	3908.5	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C	3939.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C	4133.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O	4032.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3954.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3840.1	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5492.1	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3948.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3842.4	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5447.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3858.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3799.9	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5898.8	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4032.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	3919.1	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	5704.1	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4068.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3927.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5601.9	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3946.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3860.4	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5590.0	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3853.9	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3795.1	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5919.3	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3846.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3793.8	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5954.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4077.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3920.2	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5647.9	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3954.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3858.9	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5605.6	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3957.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3859.2	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5559.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3863.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3823.1	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6142.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4076.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3875.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5617.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3927.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3833.8	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5544.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4055.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3940.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5165.8	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3885.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3900.6	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5094.6	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4020.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3980.4	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5244.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3862.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3897.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5074.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3867.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3896.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5050.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3817.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3850.9	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5557.0	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4040.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3973.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5204.5	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4019.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3976.2	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5234.6	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3913.5	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3912.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5177.7	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4032.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3943.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5224.3	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4053.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3951.2	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5155.3	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4001.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3999.8	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4772.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4014.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4000.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4788.8	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3844.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3956.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4705.1	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4005.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4032.3	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4877.6	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4018.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4012.9	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4838.2	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O	4332.5	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4317.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O	4364.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4314.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O	4366.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4480.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4529.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	4458.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4523.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	4479.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	4464.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4483.2	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4456.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4476.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4649.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4525.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4691.9	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4398.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5329.3	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4659.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4403.5	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5332.3	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4629.9	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4355.6	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5710.0	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4817.5	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	4444.5	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O	5464.0	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4798.0	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4453.7	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5420.1	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4684.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4415.5	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5430.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4637.6	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4356.8	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5716.9	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4638.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4352.8	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5716.9	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4804.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4447.4	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5412.8	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4697.8	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4421.5	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5403.4	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4679.3	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4426.5	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5392.5	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4639.1	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4387.2	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5867.1	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4791.4	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4416.6	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5404.2	Standard polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4663.7	Semi standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4395.0	Standard non polar	33892256
1-(s-glutathionyl)-2,4-dinitrobenzene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5373.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-8107900000-0997ff1ef27c83468a35	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene GC-MS (2 TMS) - 70eV, Positive	splash10-0ul0-9304755000-dc63aa4d7521bed15270	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1-(s-glutathionyl)-2,4-dinitrobenzene 10V, Positive-QTOF	splash10-00di-0000900000-9798e0cce053514d13c0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 20V, Positive-QTOF	splash10-05fr-1000900000-a0acf668b00c07143cd1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 40V, Positive-QTOF	splash10-0kmi-9411100000-512900eb343275af3abc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 10V, Negative-QTOF	splash10-00di-0000900000-888d442055351d4aa3f1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 20V, Negative-QTOF	splash10-00di-1310900000-bed8152874bb4bc24f58	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 40V, Negative-QTOF	splash10-05dj-7920000000-9c06c595666075bdb977	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 10V, Negative-QTOF	splash10-0fk9-0202900000-8cc786ffaaa9e1fa99dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 20V, Negative-QTOF	splash10-004i-5924200000-1e87a3ae2ceb05831b49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 40V, Negative-QTOF	splash10-0007-9400000000-ba258d0e728b991e6c26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 10V, Positive-QTOF	splash10-006t-0008900000-82d25e9d14122d05a5f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 20V, Positive-QTOF	splash10-004i-1009100000-fa90e76afa6f569ad61d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(s-glutathionyl)-2,4-dinitrobenzene 40V, Positive-QTOF	splash10-0059-9063000000-d083957456f72b34c36c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

DB02458

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11175

BioCyc ID

S-24-DINITROPHENYLGLUTATHIONE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97535

PDB ID

GDN

ChEBI ID

8927

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-(s-glutathionyl)-2,4-dinitrobenzene (HMDB0062528)

MOL for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

3D MOL for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

3D SDF for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

3D-SDF for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

PDB for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

3D PDB for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

SMILES for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

INCHI for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

Structure for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

3D Structure for HMDB0062528 (1-(s-glutathionyl)-2,4-dinitrobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra