MiMeDB: Showing metabocard for 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene (MMDBc0029960)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:48:24 UTC

Update Date

2024-04-30 19:43:35 UTC

Metabolite ID

MMDBc0029960

Metabolite Identification

Common Name

1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

Description

1-nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene 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 08131209222D          

 38 39  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.7145    1.2375    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
   -0.7145    1.2375    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
    1.4289    0.8250    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
    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
   -1.4289    0.8250    0.0000 N   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
    2.1434    1.2375    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
   -1.4289    0.0000    0.0000 O   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
    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   -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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 12 21  1  1  0  0  0
 22  8  1  4  0  0  0
 22 19  2  0  0  0  0
 13 23  1  1  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  4  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 24  2  0  0  0  0
 34  9  1  0  0  0  0
 34 15  1  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  1  0  0  0
 37 15  1  0  0  0  0
 38 18  1  0  0  0  0
M  END

HMDB0060327
     RDKit          3D
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.3820   -3.6313   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.6695    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4753   -1.4092   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.4271    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.8270   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    1.5569   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    1.2425    0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.6429    1.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6676   -0.3571    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.2912    0.8297 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.3994    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.3280    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.5014    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.7939   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.0780   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    0.8366   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    0.7328   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -0.1271   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -0.8952   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.7501   -0.1245 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.3711   -1.4117   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -2.9181    0.5097 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6122    0.2504   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.3265   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6708    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.4335    2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.7937    1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    3.2319   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    4.4596   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.0348   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.9565    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -2.4860    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303   -3.0477    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -1.7378    2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -4.2739   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -3.1668   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -3.1388    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.9986   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.6814   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -0.1098    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.9505    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    2.0454   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0713    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2168   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.1292   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.3652    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.9193    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -2.1908    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.5204   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    1.3107   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.2184   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.3410   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.1737   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.9529    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.5329   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    2.5142   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    5.8779    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.0366    2.3182 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 23 11  1  0
 19 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 34 58  1  0
M  CHG  2  20   1  22  -1
M  END


  Mrv0541 08131209222D          

 38 39  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.7145    1.2375    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
   -0.7145    1.2375    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
    1.4289    0.8250    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
    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
   -1.4289    0.8250    0.0000 N   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
    2.1434    1.2375    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
   -1.4289    0.0000    0.0000 O   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
    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   -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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 12 21  1  1  0  0  0
 22  8  1  4  0  0  0
 22 19  2  0  0  0  0
 13 23  1  1  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  4  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 24  2  0  0  0  0
 34  9  1  0  0  0  0
 34 15  1  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  1  0  0  0
 37 15  1  0  0  0  0
 38 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029960

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C=CC=C2N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-,15?,18?/m0/s1

> <INCHI_KEY>
SFJZEQDXMXSLGC-RJXQQRCHSA-N

> <FORMULA>
C20H24N4O9S

> <MOLECULAR_WEIGHT>
496.491

> <EXACT_MASS>
496.126399076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.19232669542187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-5-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.7116295986195686

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5977238375526923

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8349739230229836

> <JCHEM_PKA_STRONGEST_BASIC>
9.537783829354519

> <JCHEM_POLAR_SURFACE_AREA>
231.84999999999997

> <JCHEM_REFRACTIVITY>
121.42789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-5-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060327
     RDKit          3D
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.3820   -3.6313   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.6695    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4753   -1.4092   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.4271    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.8270   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    1.5569   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    1.2425    0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.6429    1.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6676   -0.3571    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.2912    0.8297 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.3994    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.3280    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.5014    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.7939   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.0780   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    0.8366   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    0.7328   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -0.1271   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -0.8952   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.7501   -0.1245 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.3711   -1.4117   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -2.9181    0.5097 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6122    0.2504   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.3265   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6708    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.4335    2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.7937    1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    3.2319   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    4.4596   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.0348   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.9565    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -2.4860    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303   -3.0477    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -1.7378    2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -4.2739   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -3.1668   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -3.1388    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.9986   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.6814   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -0.1098    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.9505    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    2.0454   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0713    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2168   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.1292   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.3652    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.9193    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -2.1908    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.5204   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    1.3107   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.2184   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.3410   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.1737   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.9529    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.5329   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    2.5142   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    5.8779    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.0366    2.3182 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 23 11  1  0
 19 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 34 58  1  0
M  CHG  2  20   1  22  -1
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   11                                                       
CONECT    3    1   14                                                       
CONECT    4    6   10                                                       
CONECT    5    7   12                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8   17   22                                                       
CONECT    9   13   34                                                       
CONECT   10    4   11   14                                                  
CONECT   11    2   10   18                                                  
CONECT   12    5   20   21   35                                             
CONECT   13    9   19   23   36                                             
CONECT   14    3   10   24                                                  
CONECT   15    6   18   34   37                                             
CONECT   16    7   23   25                                                  
CONECT   17    8   26   27                                                  
CONECT   18   11   15   28   38                                             
CONECT   19   13   22   29                                                  
CONECT   20   12   30   31                                                  
CONECT   21   12                                                            
CONECT   22    8   19                                                       
CONECT   23   13   16                                                       
CONECT   24   14   32   33                                                  
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34    9   15                                                       
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0060327
HETATM    1  N1  UNL     1      -5.382  -3.631  -0.985  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.995  -2.669   0.058  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.475  -1.409  -0.589  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.076  -0.427   0.472  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.539   0.827  -0.093  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.363   1.557  -0.933  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.385   1.242   0.158  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.363   0.643   1.004  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.668  -0.357   0.153  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.680  -1.291   0.830  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.233  -0.399   1.037  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.267  -1.328   1.586  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.464  -1.501   1.075  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.919  -0.794  -0.111  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.009   0.078  -0.683  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.395   0.837  -1.788  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.651   0.733  -2.314  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.549  -0.127  -1.754  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.177  -0.895  -0.644  1.00  0.00           C  
HETATM   20  N3  UNL     1       7.152  -1.750  -0.124  1.00  0.00           N1+
HETATM   21  O2  UNL     1       8.371  -1.412  -0.249  1.00  0.00           O  
HETATM   22  O3  UNL     1       6.917  -2.918   0.510  1.00  0.00           O1-
HETATM   23  C16 UNL     1       2.612   0.250  -0.239  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.831  -0.327  -1.271  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.545   1.671   1.640  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.031   1.434   2.909  1.00  0.00           O  
HETATM   27  N4  UNL     1      -0.318   2.794   1.106  1.00  0.00           N  
HETATM   28  C18 UNL     1      -0.797   3.232  -0.146  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.049   4.460  -0.560  1.00  0.00           C  
HETATM   30  O6  UNL     1      -0.294   5.035  -1.647  1.00  0.00           O  
HETATM   31  O7  UNL     1       0.923   4.956   0.276  1.00  0.00           O  
HETATM   32  C20 UNL     1      -6.133  -2.486   0.955  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.230  -3.048   0.678  1.00  0.00           O  
HETATM   34  O9  UNL     1      -6.149  -1.738   2.124  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.125  -4.274  -0.613  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.630  -3.167  -1.870  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.118  -3.139   0.589  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.225  -0.999  -1.295  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.584  -1.681  -1.169  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.021  -0.110   1.003  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.399  -0.951   1.160  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.148   2.045  -0.473  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.840   0.071   1.847  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.357   0.217  -0.789  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.443  -1.129  -0.211  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.099   0.365   1.862  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.039  -1.919   2.477  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.179  -2.191   1.540  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.708   1.520  -2.248  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.991   1.311  -3.180  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.553  -0.218  -2.166  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.395   1.341  -0.182  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.255  -1.174  -1.559  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.859   1.953   3.142  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.889   3.533  -0.096  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.744   2.514  -0.976  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.879   5.878   0.663  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.853  -1.037   2.318  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7    7
CONECT    6   42
CONECT    7    8
CONECT    8    9   25   43
CONECT    9   10   44   45
CONECT   10   11
CONECT   11   12   23   46
CONECT   12   13   13   47
CONECT   13   14   48
CONECT   14   15   15   19
CONECT   15   16   23
CONECT   16   17   17   49
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20
CONECT   20   21   21   22
CONECT   23   24   52
CONECT   24   53
CONECT   25   26   27   27
CONECT   26   54
CONECT   27   28
CONECT   28   29   55   56
CONECT   29   30   30   31
CONECT   31   57
CONECT   32   33   33   34
CONECT   34   58
END

HMDB0060327
     RDKit          3D
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.3820   -3.6313   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.6695    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4753   -1.4092   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.4271    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.8270   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    1.5569   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    1.2425    0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.6429    1.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6676   -0.3571    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.2912    0.8297 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.3994    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.3280    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.5014    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.7939   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.0780   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    0.8366   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    0.7328   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -0.1271   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -0.8952   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.7501   -0.1245 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.3711   -1.4117   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -2.9181    0.5097 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6122    0.2504   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.3265   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6708    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.4335    2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.7937    1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    3.2319   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    4.4596   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.0348   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.9565    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -2.4860    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303   -3.0477    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -1.7378    2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -4.2739   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -3.1668   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -3.1388    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.9986   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.6814   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -0.1098    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.9505    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    2.0454   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0713    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2168   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.1292   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.3652    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.9193    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -2.1908    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.5204   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    1.3107   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.2184   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.3410   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.1737   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.9529    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.5329   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    2.5142   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    5.8779    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.0366    2.3182 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 23 11  1  0
 19 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 34 58  1  0
M  CHG  2  20   1  22  -1
M  END

Synonyms

Not Available

Molecular Formula

C₂₀H₂₄N₄O₉S

Average Mass

496.491

Monoisotopic Mass

496.126399076

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-5-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-5-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C=CC=C2N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-,15?,18?/m0/s1

InChI Key

SFJZEQDXMXSLGC-RJXQQRCHSA-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
N-acyl-alpha amino acid or derivatives
1-nitronaphthalene
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Naphthalene
Nitroaromatic compound
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
C-nitro compound
Carboxamide group
Organic nitro compound
Amino acid
Sulfenyl compound
Thioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Dialkylthioether
Carboxylic acid
Primary amine
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Amine
Organic zwitterion
Organic oxide
Organooxygen compound
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

peptide (CHEBI:34101 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	231.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	47.19 Å³	ChemAxon
Number of Rings	2	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	splash10-0006-3602900000-08a1ea646555a202d38b	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0096-6901144000-b14e266087a2f14e12a0	2017-10-06	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 (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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_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_10) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene,2TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-77a3b95f2be8c4054908	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-3000900000-6ffc994cc20e79922b4a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9120000000-da578bac9f9fcc40d092	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-15548fccf325d21f7daf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1110900000-0a53ffa1b9349606b2b9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9840000000-f71aca527987b3e71d98	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010530	Glutathione	1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene	glutathione S-transferase alpha 1		VMH; KEGG	30371894

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

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

HMDB0060327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128351

KEGG Compound ID

C14805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954056

PDB ID

Not Available

ChEBI ID

34101

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 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene (MMDBc0029960)

MOL for #<Metabolite:0x00007fdb0743eab0>

3D MOL for #<Metabolite:0x00007fdb0743eab0>

3D SDF for #<Metabolite:0x00007fdb0743eab0>

3D-SDF for #<Metabolite:0x00007fdb0743eab0>

PDB for #<Metabolite:0x00007fdb0743eab0>

3D PDB for #<Metabolite:0x00007fdb0743eab0>

SMILES for #<Metabolite:0x00007fdb0743eab0>

INCHI for #<Metabolite:0x00007fdb0743eab0>

Structure for #<Metabolite:0x00007fdb0743eab0>

3D Structure for #<Metabolite:0x00007fdb0743eab0>