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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:40:06 UTC

Update Date

2021-09-24 06:40:06 UTC

HMDB ID

HMDB0304041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-dinitrophenyl-S-glutathione

Description

2,4-dinitrophenyl-s-glutathione is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2,4-dinitrophenyl-s-glutathione is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 2,4-dinitrophenyl-s-glutathione can be found in a number of food items such as pineapple, tea, quince, and cabbage, which makes 2,4-dinitrophenyl-s-glutathione a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521382D          

 32 32  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -5.5736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -3.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.5468    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -5.5736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    1.9101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.0660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0802    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.0391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0802    0.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 29  2  0  0  0  0
M  CHG  7   3  -1  15   1  18  -1  25   1  26  -1  30   1  31  -1
M  RAD  1  15   2
M  END

HMDB0304041
     RDKit          3D
2,4-dinitrophenyl-S-glutathione
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.4473   -2.4875    0.3410 N   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0160   -2.7298    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -1.4306    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.6496    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.3994    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    0.6726    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.3449    0.4844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.8501    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8899    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.5018    2.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.5008    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.0965   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.0653   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.4220   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -0.3997   -1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7306    0.1657   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -1.0026   -2.8774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6639    0.1838    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.1294    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7471    2.5466 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9650    0.2665    3.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    1.8620    2.6984 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0464    1.2101   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.5529   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.3581   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.7353   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.9509   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    4.4975   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    4.4749   -2.4085 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7188   -3.3147   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -4.5216   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.5072   -2.0709 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6384   -3.4259    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -0.8116   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.8816    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -2.3876    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -2.1228   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.2408    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.6882    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.8642    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.8307    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.6080   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.5250   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.6977    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.9622    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.8976   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.8900   -2.5852 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
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 18 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  7   1   1  15   1  17  -1  20   1  22  -1  29  -1  32  -1
M  RAD  1   1   2
M  END


  Mrv1533005141521382D          

 32 32  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -5.5736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -3.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.5468    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -5.5736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    1.9101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.0660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0802    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.0391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0802    0.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 29  2  0  0  0  0
M  CHG  7   3  -1  15   1  18  -1  25   1  26  -1  30   1  31  -1
M  RAD  1  15   2
M  END
> <DATABASE_ID>
HMDB0304041

> <DATABASE_NAME>
hmdb

> <SMILES>
[N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O10S/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,2,4,6-7H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/q+1/p-2

> <INCHI_KEY>
LQUNHXCQYCVLGL-UHFFFAOYSA-L

> <FORMULA>
C16H15N5O10S

> <MOLECULAR_WEIGHT>
469.38

> <EXACT_MASS>
469.054511457

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82869292145395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.7725379402092785

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8264946833419895

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.422660332524261

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9381574226565905

> <JCHEM_POLAR_SURFACE_AREA>
247.79999999999995

> <JCHEM_REFRACTIVITY>
126.48419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}propyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304041
     RDKit          3D
2,4-dinitrophenyl-S-glutathione
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.4473   -2.4875    0.3410 N   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0160   -2.7298    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -1.4306    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.6496    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.3994    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    0.6726    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.3449    0.4844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.8501    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8899    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.5018    2.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.5008    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.0965   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.0653   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.4220   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -0.3997   -1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7306    0.1657   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -1.0026   -2.8774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6639    0.1838    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.1294    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7471    2.5466 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9650    0.2665    3.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    1.8620    2.6984 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0464    1.2101   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.5529   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.3581   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.7353   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.9509   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    4.4975   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    4.4749   -2.4085 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7188   -3.3147   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -4.5216   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.5072   -2.0709 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6384   -3.4259    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -0.8116   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.8816    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -2.3876    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -2.1228   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.2408    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.6882    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.8642    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.8307    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.6080   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.5250   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.6977    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.9622    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.8976   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.8900   -2.5852 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
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 18 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  7   1   1  15   1  17  -1  20   1  22  -1  29  -1  32  -1
M  RAD  1   1   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.512  -9.531   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.008 -10.404   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -0.504  -7.785   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.504  -6.621   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000  -5.166   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.512  -4.875   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.008  -4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.520  -4.292   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.024  -5.748   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.016  -6.912   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.537  -6.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.041  -7.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.553  -7.785   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.561  -6.621   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0       7.057  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.569  -9.531   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.049 -10.404   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0       0.504  -2.546   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      -1.008  -2.255   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -1.512  -0.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.024  -0.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.529   0.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.520   2.110   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.024   3.565   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0      -4.537   3.856   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -2.016   4.730   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.008   1.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.504   0.364   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.008   0.073   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0       1.512  -1.382   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0       2.016   1.237   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   21                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0304041
HETATM    1  N1  UNL     1      -7.447  -2.488   0.341  1.00  0.00           N1+
HETATM    2  C1  UNL     1      -6.016  -2.730   0.279  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.265  -1.431   0.419  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.789  -1.650   0.367  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.010  -0.399   0.501  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.656   0.673   0.638  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.609  -0.345   0.484  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.822   0.850   0.613  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.073   0.890   1.917  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.025  -0.502   2.054  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.382  -0.501   0.915  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.345  -1.097  -0.326  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.422  -1.065  -1.161  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.588  -0.422  -0.763  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.693  -0.400  -1.641  1.00  0.00           N1+
HETATM   16  O2  UNL     1       6.731   0.166  -1.301  1.00  0.00           O  
HETATM   17  O3  UNL     1       5.632  -1.003  -2.877  1.00  0.00           O1-
HETATM   18  C11 UNL     1       4.664   0.184   0.467  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.552   0.129   1.282  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.619   0.747   2.547  1.00  0.00           N1+
HETATM   21  O4  UNL     1       2.965   0.266   3.492  1.00  0.00           O  
HETATM   22  O5  UNL     1       4.403   1.862   2.698  1.00  0.00           O1-
HETATM   23  C13 UNL     1      -0.046   1.210  -0.574  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.067   0.553  -1.656  1.00  0.00           O  
HETATM   25  N5  UNL     1       0.781   2.358  -0.528  1.00  0.00           N  
HETATM   26  C14 UNL     1       1.551   2.735  -1.673  1.00  0.00           C  
HETATM   27  C15 UNL     1       2.341   3.951  -1.421  1.00  0.00           C  
HETATM   28  O7  UNL     1       2.259   4.498  -0.291  1.00  0.00           O  
HETATM   29  O8  UNL     1       3.152   4.475  -2.409  1.00  0.00           O1-
HETATM   30  C16 UNL     1      -5.719  -3.315  -1.071  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.928  -4.522  -1.317  1.00  0.00           O  
HETATM   32  O10 UNL     1      -5.203  -2.507  -2.071  1.00  0.00           O1-
HETATM   33  H1  UNL     1      -5.638  -3.426   1.032  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.561  -0.812  -0.479  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.616  -0.882   1.288  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.530  -2.388   1.169  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.472  -2.123  -0.581  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.086  -1.241   0.369  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.595   1.688   0.717  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.456   1.864   2.001  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.829   0.831   2.739  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.427  -1.608  -0.649  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.418  -1.525  -2.140  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.576   0.698   0.801  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.852   2.962   0.342  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.244   1.898  -1.959  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.903   2.890  -2.585  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   30   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    6    7
CONECT    7    8   38
CONECT    8    9   23   39
CONECT    9   10   40   41
CONECT   10   11
CONECT   11   12   12   19
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21   21   22
CONECT   23   24   24   25
CONECT   25   26   45
CONECT   26   27   46   47
CONECT   27   28   28   29
CONECT   30   31   31   32
END

HMDB0304041
     RDKit          3D
2,4-dinitrophenyl-S-glutathione
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.4473   -2.4875    0.3410 N   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0160   -2.7298    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -1.4306    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.6496    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.3994    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    0.6726    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.3449    0.4844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.8501    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8899    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.5018    2.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.5008    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.0965   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.0653   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.4220   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -0.3997   -1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7306    0.1657   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -1.0026   -2.8774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6639    0.1838    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.1294    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7471    2.5466 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9650    0.2665    3.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    1.8620    2.6984 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0464    1.2101   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.5529   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.3581   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.7353   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.9509   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    4.4975   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    4.4749   -2.4085 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7188   -3.3147   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -4.5216   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.5072   -2.0709 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6384   -3.4259    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -0.8116   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.8816    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -2.3876    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -2.1228   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.2408    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.6882    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.8642    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.8307    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.6080   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.5250   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.6977    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.9622    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.8976   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.8900   -2.5852 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
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 18 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  CHG  7   1   1  15   1  17  -1  20   1  22  -1  29  -1  32  -1
M  RAD  1   1   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[1-Carboxy-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,4-dinitrocyclohexa-3,5-dien-2-ylium-1-ylidene)--sulphanyliumyl]ethyl}-C-hydroxycarbonimidoyl)propyl]azanidyl	Generator

Chemical Formula

C₁₆H₁₅N₅O₁₀S

Average Molecular Weight

469.38

Monoisotopic Molecular Weight

469.054511457

IUPAC Name

[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl

Traditional Name

(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}propyl)ammonio

CAS Registry Number

Not Available

SMILES

[N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C16H17N5O10S/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,2,4,6-7H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/q+1/p-2

InChI Key

LQUNHXCQYCVLGL-UHFFFAOYSA-L

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Nitrobenzene
Aryl thioether
Nitroaromatic compound
Thiophenol ether
Alkylarylthioether
Benzenoid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxamide group
Carboxylic acid salt
Organic nitro compound
C-nitro compound
Secondary carboxylic acid amide
Thioether
Sulfenyl compound
Carboxylic acid
Organic oxoazanium
Organic salt
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.42	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	247.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	126.48 m³·mol⁻¹	ChemAxon
Polarizability	41.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.351	32859911
AllCCS	[M+H-H2O]+	190.593	32859911
AllCCS	[M+Na]+	194.407	32859911
AllCCS	[M+NH4]+	193.952	32859911
AllCCS	[M-H]-	191.056	32859911
AllCCS	[M+Na-2H]-	191.339	32859911
AllCCS	[M+HCOO]-	191.79	32859911
DeepCCS	[M+H]+	181.036	30932474
DeepCCS	[M-H]-	177.736	30932474
DeepCCS	[M-2H]-	211.986	30932474
DeepCCS	[M+Na]+	188.229	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	3777.6	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	3736.4	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	5610.3	Standard polar	33892256
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	3805.9	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	3690.6	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5537.7	Standard polar	33892256
2,4-dinitrophenyl-S-glutathione,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	3712.1	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	3749.5	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	5188.3	Standard polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	4066.9	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	3955.7	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)NCC(=O)[O-]	5495.1	Standard polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4078.9	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	3889.9	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5466.9	Standard polar	33892256
2,4-dinitrophenyl-S-glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	4275.5	Semi standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	4152.4	Standard non polar	33892256
2,4-dinitrophenyl-S-glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5124.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dinitrophenyl-S-glutathione 10V, Negative-QTOF	splash10-0f79-1000900000-8a441c80d6beaa52d8ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dinitrophenyl-S-glutathione 20V, Negative-QTOF	splash10-00n0-2103900000-9ed7bc78adf044811b27	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dinitrophenyl-S-glutathione 40V, Negative-QTOF	splash10-0006-3900000000-37013bfcb32847a6189e	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030300

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,4-dinitrophenyl-S-glutathione (HMDB0304041)

MOL for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

3D MOL for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

3D SDF for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

3D-SDF for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

PDB for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

3D PDB for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

SMILES for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

INCHI for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

Structure for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

3D Structure for HMDB0304041 (2,4-dinitrophenyl-S-glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra