MiMeDB: Showing metabocard for 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene (MMDBc0030007)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:50:27 UTC

Update Date

2024-04-30 19:43:58 UTC

Metabolite ID

MMDBc0030007

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 Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)

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>
MMDBc0030007

> <DATABASE_NAME>
MIME

> <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

Synonyms

Not Available

Molecular Formula

C₁₆H₂₂BrN₃O₇S

Average Mass

480.331

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5922800000-c40ed874d9c5502a4d1a	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-000y-5190108000-4782944b55c20ef6d12a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene,2TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ha-2023900000-a99b2d602d251ac08e3b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9145100000-5e3af90d25319ad465d6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9241000000-6ee8399683c139ed4a2c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0h00-0231900000-5c894a3884a1afaf36ff	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0971100000-009d5316a5746058cd36	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-1920000000-d4ea4fbd0aa6eae7ab02	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010494	Glutathione	3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	Glutathione s-transferase alpha 1	3, 4-Dihydro-3-Hydroxy-4-S-Glutathionyl Bromobenzene Glutathione-Lyase (Epoxide-Forming)	VMH; KEGG	30371894
MMDBr0019170	Glutathione	3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	Glutathione S-transferase GstA	Conjugation of reduced glutathione	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0060381

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

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene (MMDBc0030007)

MOL for #<Metabolite:0x0000564af07d6108>

3D MOL for #<Metabolite:0x0000564af07d6108>

3D SDF for #<Metabolite:0x0000564af07d6108>

3D-SDF for #<Metabolite:0x0000564af07d6108>

PDB for #<Metabolite:0x0000564af07d6108>

3D PDB for #<Metabolite:0x0000564af07d6108>

SMILES for #<Metabolite:0x0000564af07d6108>

INCHI for #<Metabolite:0x0000564af07d6108>

Structure for #<Metabolite:0x0000564af07d6108>

3D Structure for #<Metabolite:0x0000564af07d6108>