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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:58:18 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060381

Secondary Accession Numbers

HMDB60381

Metabolite Identification

Common Name

3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

Description

3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 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. 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene is a very strong basic compound (based on its pKa). 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene exists in all living organisms, ranging from bacteria to humans. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

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


  Mrv0541 08131209252D          

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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  1  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
 17  8  1  0  0  0  0
  9 18  1  1  0  0  0
 19  6  1  4  0  0  0
 19 15  2  0  0  0  0
 10 20  1  1  0  0  0
 20 13  2  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  4  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  7  1  0  0  0  0
 28 12  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
M  END

HMDB0060381
     RDKit          3D
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.8613   -0.8954   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.7017   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6727   -0.7905   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0726   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.0180   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.9884   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.9312   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.7559   -0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2259    0.8648   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.3806    0.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.5220   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.7290   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.0398    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.2184    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -2.5987    2.2696 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -2.9564    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -2.7115    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -3.8693   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3762    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.2116    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    2.1523    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    2.7429    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    4.1911    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    4.7335    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    4.9887    3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.6953   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -3.4758   -2.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -2.7468   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5269   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.3465   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.2755   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.3458   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.1313   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.6911   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.6058    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    2.2966   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    2.6038   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5030   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4099   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -1.8227   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1417   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446   -0.4019    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -3.8337    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.5747    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -4.0337   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    3.7460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.6221    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.2604    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    5.1452    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -3.2172   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END


  Mrv0541 08131209252D          

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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  1  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
 17  8  1  0  0  0  0
  9 18  1  1  0  0  0
 19  6  1  4  0  0  0
 19 15  2  0  0  0  0
 10 20  1  1  0  0  0
 20 13  2  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  4  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  7  1  0  0  0  0
 28 12  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060381

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1

> <INCHI_KEY>
WIPMNDWTVDZAHE-JYBOHDQNSA-N

> <FORMULA>
C16H22BrN3O7S

> <MOLECULAR_WEIGHT>
480.331

> <EXACT_MASS>
479.03618341

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71213647177491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.444910492580557

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6499677914041335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8607689182483789

> <JCHEM_PKA_STRONGEST_BASIC>
9.53767102621029

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
106.8198

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16H22brN3O7S

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060381
     RDKit          3D
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.8613   -0.8954   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.7017   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6727   -0.7905   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0726   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.0180   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.9884   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.9312   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.7559   -0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2259    0.8648   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.3806    0.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.5220   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.7290   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.0398    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.2184    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -2.5987    2.2696 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -2.9564    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -2.7115    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -3.8693   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3762    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.2116    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    2.1523    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    2.7429    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    4.1911    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    4.7335    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    4.9887    3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.6953   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -3.4758   -2.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -2.7468   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5269   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.3465   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.2755   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.3458   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.1313   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.6911   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.6058    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    2.2966   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    2.6038   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5030   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4099   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -1.8227   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1417   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446   -0.4019    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -3.8337    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.5747    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -4.0337   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    3.7460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.6221    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.2604    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    5.1452    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -3.2172   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  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 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  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   19                                                       
CONECT    7   10   28                                                       
CONECT    8    1    5   17                                                  
CONECT    9    2   16   18   29                                             
CONECT   10    7   15   20   30                                             
CONECT   11    5   12   21   31                                             
CONECT   12    3   11   28   32                                             
CONECT   13    4   20   22                                                  
CONECT   14    6   23   24                                                  
CONECT   15   10   19   25                                                  
CONECT   16    9   26   27                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19    6   15                                                       
CONECT   20   10   13                                                       
CONECT   21   11                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28    7   12                                                       
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0060381
HETATM    1  N1  UNL     1       5.861  -0.895  -0.643  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.769  -1.702  -1.141  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.673  -0.791  -1.682  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.225   0.073  -0.523  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.156   1.018  -0.895  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.290   1.988  -1.858  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.033   0.931  -0.286  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.115   1.756  -0.509  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.226   0.865  -1.025  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.525  -0.381   0.269  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.851  -1.522  -0.214  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.098  -0.729  -0.266  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.179  -1.040   0.422  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.213  -2.218   1.301  1.00  0.00           C  
HETATM   15 BR1  UNL     1      -6.832  -2.599   2.270  1.00  0.00          BR  
HETATM   16  C11 UNL     1      -4.143  -2.956   1.388  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.893  -2.711   0.676  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.473  -3.869  -0.023  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.621   2.376   0.764  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.185   3.212   1.525  1.00  0.00           O  
HETATM   21  N3  UNL     1      -1.815   2.152   1.188  1.00  0.00           N  
HETATM   22  C14 UNL     1      -2.309   2.743   2.409  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.593   4.191   2.232  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.381   4.733   1.124  1.00  0.00           O  
HETATM   25  O5  UNL     1      -3.089   4.989   3.242  1.00  0.00           O  
HETATM   26  C16 UNL     1       5.215  -2.695  -2.137  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.397  -3.476  -2.669  1.00  0.00           O  
HETATM   28  O7  UNL     1       6.573  -2.747  -2.474  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.491  -1.527  -0.113  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.330  -0.346  -1.391  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.384  -2.276  -0.265  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.863  -1.346  -2.151  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.143  -0.131  -2.455  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.124   0.691  -0.234  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.908  -0.606   0.279  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.246   2.297  -2.074  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.091   2.604  -1.190  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.140   1.503  -1.104  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.972   0.410  -1.994  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.607  -1.823  -1.268  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.127   0.142  -0.893  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.045  -0.402   0.322  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.214  -3.834   2.063  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.100  -2.575   1.465  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.144  -4.034  -0.756  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.951   3.746   1.174  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.584   2.622   3.238  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.282   2.260   2.646  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.578   5.145   4.091  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.239  -3.217  -1.853  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7    7
CONECT    6   36
CONECT    7    8
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   17   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   16   16
CONECT   16   17   43
CONECT   17   18   44
CONECT   18   45
CONECT   19   20   21   21
CONECT   20   46
CONECT   21   22
CONECT   22   23   47   48
CONECT   23   24   24   25
CONECT   25   49
CONECT   26   27   27   28
CONECT   28   50
END

HMDB0060381
     RDKit          3D
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.8613   -0.8954   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.7017   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6727   -0.7905   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0726   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.0180   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.9884   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.9312   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.7559   -0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2259    0.8648   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.3806    0.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.5220   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.7290   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.0398    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.2184    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -2.5987    2.2696 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -2.9564    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -2.7115    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -3.8693   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3762    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.2116    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    2.1523    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    2.7429    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    4.1911    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    4.7335    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    4.9887    3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.6953   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -3.4758   -2.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -2.7468   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5269   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.3465   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.2755   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.3458   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.1313   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.6911   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.6058    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    2.2966   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    2.6038   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5030   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4099   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -1.8227   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1417   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446   -0.4019    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -3.8337    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.5747    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -4.0337   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    3.7460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.6221    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.2604    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    5.1452    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -3.2172   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂BrN₃O₇S

Average Molecular Weight

480.331

Monoisotopic Molecular Weight

479.03618341

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

C16H22brN3O7S

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1

InChI Key

WIPMNDWTVDZAHE-JYBOHDQNSA-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
Hydroxy fatty acid
Halogenated fatty acid
Fatty amide
Fatty acyl
N-acyl-amine
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Bromoalkene
Carboxylic acid
Haloalkene
Dialkylthioether
Sulfenyl compound
Vinyl halide
Vinyl bromide
Thioether
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

peptide (CHEBI:34324 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism III (PathBank: SMP0002032)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.82 m³·mol⁻¹	ChemAxon
Polarizability	42.71 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
DeepCCS	[M+H]+	188.372	30932474
DeepCCS	[M-H]-	185.976	30932474
DeepCCS	[M-2H]-	218.859	30932474
DeepCCS	[M+Na]+	194.893	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O	4730.2	Standard polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O	3570.9	Standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O	3925.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	3849.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #2	C[Si](C)(C)OC1C=C(Br)C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3891.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	3816.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	3834.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	3761.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O	3881.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C	3663.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	3685.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C	3644.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3777.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3672.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3785.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3747.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3951.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O	3776.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C	3715.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3719.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3795.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O	3711.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #7	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3744.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3767.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	3841.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C	3598.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3687.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	3864.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3563.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3613.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3709.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3583.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3724.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3737.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #18	C[Si](C)(C)OC1C=C(Br)C=CC1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3890.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3530.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3544.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3663.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3638.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3826.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3659.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3829.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3802.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3577.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3655.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #5	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3608.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3635.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3745.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3581.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3686.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3482.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3634.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O	3778.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3568.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #13	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C	3750.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3745.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3474.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3583.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3613.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3749.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3591.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3518.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #20	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3746.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #21	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3766.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3533.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3707.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3696.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3713.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3605.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3461.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3553.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3574.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3723.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3503.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3620.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3420.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3686.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3678.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3496.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3642.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3670.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3648.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3620.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3536.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3664.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3483.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3655.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3653.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3533.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,5TMS,isomer #9	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3688.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	4039.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C=C(Br)C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	4094.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	3978.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	4056.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	3978.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O	4070.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4051.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O	4070.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4023.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4133.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4109.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4188.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4131.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4291.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4132.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4056.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4133.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4172.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4113.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4086.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4190.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O	4213.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4193.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4290.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O	4437.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4156.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4260.7	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4307.0	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4190.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4276.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4351.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C=C(Br)C=CC1SC[C@H](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(O)=NCC(=O)O	4466.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4125.9	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4127.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4247.8	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4213.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4407.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4274.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4460.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4174.5	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4242.3	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4175.1	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4244.4	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4310.2	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4151.6	Semi standard non polar	33892256
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4251.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5922800000-c40ed874d9c5502a4d1a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (3 TMS) - 70eV, Positive	splash10-000y-5190108000-4782944b55c20ef6d12a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene GC-MS ("3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 10V, Positive-QTOF	splash10-02ha-2023900000-a99b2d602d251ac08e3b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 20V, Positive-QTOF	splash10-00di-9145100000-5e3af90d25319ad465d6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 40V, Positive-QTOF	splash10-00di-9241000000-6ee8399683c139ed4a2c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 10V, Negative-QTOF	splash10-0h00-0231900000-5c894a3884a1afaf36ff	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 20V, Negative-QTOF	splash10-0f79-0971100000-009d5316a5746058cd36	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene 40V, Negative-QTOF	splash10-0udl-1920000000-d4ea4fbd0aa6eae7ab02	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128361

KEGG Compound ID

C14847

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954066

PDB ID

Not Available

ChEBI ID

34324

Food Biomarker Ontology

Not Available

VMH ID

M00724

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

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

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

2. Glutathione S-transferase Mu 1

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

3. Glutathione S-transferase kappa 1

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

5. Glutathione S-transferase Mu 3

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

6. Glutathione S-transferase A1

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

8. Glutathione S-transferase Mu 4

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

9. Glutathione S-transferase Mu 5

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

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

Reactions

Bromobenzene-3,4-oxide + Glutathione → 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	details

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

Show all enzymes and transporters

Showing metabocard for 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene (HMDB0060381)

MOL for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D MOL for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D SDF for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D-SDF for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

PDB for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D PDB for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

SMILES for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

INCHI for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

Structure for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

3D Structure for HMDB0060381 (3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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