Hmdb loader

Showing metabocard for 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene (HMDB0060329)

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enzymes (19) Show 19 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:54:08 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060329
Secondary Accession Numbers
  • HMDB60329
Metabolite Identification
Common Name1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Description1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene is a very strong basic compound (based on its pKa). 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 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
Data?1563866045
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)


  Mrv0541 08131209222D          

 38 39  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    0.0000    2.4750    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
    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    2.0625    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
    0.7145    1.2375    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    2.4750    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    0.4125    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  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
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 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 11 21  1  1  0  0  0
 22  8  1  4  0  0  0
 22 19  2  0  0  0  0
 12 23  1  1  0  0  0
 23 15  2  0  0  0  0
 24 13  1  0  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
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 34  9  1  0  0  0  0
 34 14  1  0  0  0  0
 11 35  1  1  0  0  0
 12 36  1  1  0  0  0
 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

HMDB0060329
     RDKit          3D
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.4636   -2.4978   -1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -2.5083   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4230   -1.2640    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.0353   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0318   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.8391   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    0.8955    0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.1890    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320    0.2536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.7405    0.1797 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.3560   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.7265   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -2.4066    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -1.7834    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -2.4861    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -1.8942    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -0.6125    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.1099    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.4367   -0.0703 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5328    2.0077   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1732    0.7774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4377   -0.5002    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    0.2612   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3200   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.5728    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    3.6240    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    2.7990   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    4.0966   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    4.7737    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    4.2056    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    6.0580    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -3.7137    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -4.4722   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -4.0125    1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -2.6046   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -3.3302   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.6117   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.2429    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -1.1884    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    0.0013   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.9004    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.7310   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.0378    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.4618   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.7861    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.3484   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.2485   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.4275    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -3.5053    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -2.4454    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743   -0.1108    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.3033   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.5277   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    3.4761    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    3.9462   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    4.7315   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    6.8377   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -4.0283    2.2341 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 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
 22 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  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
 15 49  1  0
 16 50  1  0
 17 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  19   1  21  -1
M  END
Download

3D SDF for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)


  Mrv0541 08131209222D          

 38 39  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    0.0000    2.4750    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
    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    2.0625    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
    0.7145    1.2375    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    2.4750    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    0.4125    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  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 11 21  1  1  0  0  0
 22  8  1  4  0  0  0
 22 19  2  0  0  0  0
 12 23  1  1  0  0  0
 23 15  2  0  0  0  0
 24 13  1  0  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  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 14  1  0  0  0  0
 11 35  1  1  0  0  0
 12 36  1  1  0  0  0
 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060329

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1

> <INCHI_KEY>
FCTXJUPCCZHZHU-WXFCVCCESA-N

> <FORMULA>
C20H24N4O9S

> <MOLECULAR_WEIGHT>
496.491

> <EXACT_MASS>
496.126399076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.0787177743537

> <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-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-1.7247003347293473

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5332950093892985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.828524183963789

> <JCHEM_PKA_STRONGEST_BASIC>
9.537265647054829

> <JCHEM_POLAR_SURFACE_AREA>
231.84999999999997

> <JCHEM_REFRACTIVITY>
121.42789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

HMDB0060329
     RDKit          3D
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.4636   -2.4978   -1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -2.5083   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4230   -1.2640    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.0353   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0318   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.8391   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    0.8955    0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.1890    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320    0.2536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.7405    0.1797 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.3560   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.7265   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -2.4066    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -1.7834    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -2.4861    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -1.8942    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -0.6125    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.1099    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.4367   -0.0703 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5328    2.0077   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1732    0.7774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4377   -0.5002    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    0.2612   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3200   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.5728    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    3.6240    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    2.7990   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    4.0966   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    4.7737    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    4.2056    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    6.0580    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -3.7137    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -4.4722   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -4.0125    1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -2.6046   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -3.3302   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.6117   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.2429    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -1.1884    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    0.0013   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.9004    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.7310   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.0378    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.4618   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.7861    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.3484   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.2485   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.4275    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -3.5053    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -2.4454    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743   -0.1108    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.3033   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.5277   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    3.4761    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    3.9462   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    4.7315   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    6.8377   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -4.0283    2.2341 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 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
 22 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  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
 15 49  1  0
 16 50  1  0
 17 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  19   1  21  -1
M  END
Download

PDB for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

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   10                                                       
CONECT    3    1   13                                                       
CONECT    4    6   10                                                       
CONECT    5    7   11                                                       
CONECT    6    4   14                                                       
CONECT    7    5   15                                                       
CONECT    8   16   22                                                       
CONECT    9   12   34                                                       
CONECT   10    2    4   17                                                  
CONECT   11    5   20   21   35                                             
CONECT   12    9   19   23   36                                             
CONECT   13    3   17   24                                                  
CONECT   14    6   18   34   37                                             
CONECT   15    7   23   25                                                  
CONECT   16    8   26   27                                                  
CONECT   17   10   13   18                                                  
CONECT   18   14   17   28   38                                             
CONECT   19   12   22   29                                                  
CONECT   20   11   30   31                                                  
CONECT   21   11                                                            
CONECT   22    8   19                                                       
CONECT   23   12   15                                                       
CONECT   24   13   32   33                                                  
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34    9   14                                                       
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END
Download

3D PDB for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

COMPND    HMDB0060329
HETATM    1  N1  UNL     1      -5.464  -2.498  -1.513  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.922  -2.508  -0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.423  -1.264   0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.984  -0.035  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.502   0.032  -0.249  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.797  -0.839  -1.075  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.948   0.895   0.499  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.581   1.189   0.687  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.732   0.254  -0.160  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.993   0.740   0.180  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.097  -0.356  -0.797  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.993  -1.726  -0.301  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.934  -2.407   0.292  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.238  -1.783   0.500  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.229  -2.486   1.208  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.439  -1.894   1.480  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.635  -0.612   1.039  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.656   0.110   0.326  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.931   1.437  -0.070  1.00  0.00           N1+
HETATM   20  O2  UNL     1       5.533   2.008  -1.075  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.758   2.173   0.777  1.00  0.00           O1-
HETATM   22  C15 UNL     1       4.438  -0.500   0.056  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.450   0.261  -0.749  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.941   0.320  -2.079  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.206   2.573   0.344  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.802   3.624   1.002  1.00  0.00           O  
HETATM   27  N4  UNL     1      -0.335   2.799  -0.558  1.00  0.00           N  
HETATM   28  C18 UNL     1       0.105   4.097  -0.973  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.765   4.774   0.153  1.00  0.00           C  
HETATM   30  O6  UNL     1       0.879   4.206   1.257  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.283   6.058   0.036  1.00  0.00           O  
HETATM   32  C20 UNL     1      -5.451  -3.714   0.568  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.222  -4.472  -0.048  1.00  0.00           O  
HETATM   34  O9  UNL     1      -5.125  -4.013   1.863  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.509  -2.605  -1.407  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.071  -3.330  -1.988  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.836  -2.612  -0.224  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.533  -1.243   0.586  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.985  -1.188   1.537  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.400   0.001  -1.266  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.345   0.900   0.294  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.861  -0.731  -2.081  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.323   1.038   1.771  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.912   0.462  -1.229  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.841  -0.786   0.143  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.658  -0.348  -1.833  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.036  -2.248  -0.433  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.806  -3.427   0.648  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.997  -3.505   1.526  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.194  -2.445   2.025  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.574  -0.111   1.233  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.452   1.303  -0.377  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.743  -0.528  -2.559  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.261   3.476   1.870  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.870   3.946  -1.785  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.722   4.732  -1.356  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.657   6.838  -0.078  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.189  -4.028   2.234  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   22
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   22   23
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
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SMILES for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O
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INCHI for HMDB0060329 (1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene)

InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H24N4O9S
Average Molecular Weight496.491
Monoisotopic Molecular Weight496.126399076
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-8-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-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
InChI KeyFCTXJUPCCZHZHU-WXFCVCCESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP-1.5ALOGPS
logP-1.7ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area231.85 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity121.43 m³·mol⁻¹ChemAxon
Polarizability47.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.03231661259
DarkChem[M-H]-205.4231661259
DeepCCS[M+H]+211.08630932474
DeepCCS[M-H]-209.19130932474
DeepCCS[M-2H]-242.43230932474
DeepCCS[M+Na]+216.86430932474
AllCCS[M+H]+205.232859911
AllCCS[M+H-H2O]+203.732859911
AllCCS[M+NH4]+206.632859911
AllCCS[M+Na]+207.032859911
AllCCS[M-H]-199.432859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-201.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O5119.4Standard polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O3800.5Standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O4518.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #1C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4295.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #2C[Si](C)(C)OC1C2=C(C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C=CC=C2[N+](=O)[O-]4324.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #3C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4265.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4278.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4237.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O4384.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C4123.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #10C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4113.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #11C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C4091.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O4237.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C4109.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O4213.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #15C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C4185.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #16C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C4378.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #2C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O4189.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #3C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C4154.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C4155.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O4252.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O4138.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #7C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O4164.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O4178.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O4288.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C4065.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4132.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #11C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4261.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4033.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C4066.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C4140.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O4045.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O4169.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O4167.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #18C[Si](C)(C)OC1C2=C(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)C=CC=C2[N+](=O)[O-]4296.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #19C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C4001.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C4024.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #20C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4102.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #21C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4084.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #22C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4228.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #23C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4094.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #24C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4239.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #25C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C4236.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #3C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C4048.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4111.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #5C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4072.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #6C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C4086.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #7C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O4182.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C4032.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4129.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3944.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4087.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #11C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O4205.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4013.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #13C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C4168.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #14C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4164.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C3934.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4029.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4053.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #18C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C4187.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #19C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4053.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #2C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3995.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #20C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4165.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #21C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4194.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #22C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3980.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #23C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4124.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4116.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #25C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4145.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4055.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3918.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3995.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4032.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4151.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C3957.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,4TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4075.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #1C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3884.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #10C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[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)C4147.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #11C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4106.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3945.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4092.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #14C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[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)C4117.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4103.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #16C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4058.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3958.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3999.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4127.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3939.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4094.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #7C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)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)C4106.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #8C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3985.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,5TMS,isomer #9C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4144.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4498.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C2=C(C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C=CC=C2[N+](=O)[O-]4521.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4466.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4517.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4486.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O4562.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C4560.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O4563.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4536.0Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4606.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4615.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4649.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4621.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C4791.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O4594.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4559.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4606.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4634.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O4595.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O4562.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O4634.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O4669.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C4713.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4782.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #11CC(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=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O4907.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4682.7Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4776.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4773.6Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O4704.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4739.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4803.1Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C2=C(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)C=CC=C2[N+](=O)[O-]4933.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4684.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4667.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4748.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4716.5Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4884.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4775.2Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4933.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4913.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4729.3Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4754.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4680.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4744.8Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4769.9Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4691.4Semi standard non polar33892256
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4745.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2501900000-33399c20b467002958002017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (2 TMS) - 70eV, Positivesplash10-006x-5901244000-a02271b0549de9b44fcf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (TBDMS_3_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (TBDMS_3_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (TBDMS_3_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene GC-MS ("1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene,2TBDMS,#4" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 10V, Positive-QTOFsplash10-0002-0000900000-91cfdbb0997afec136d02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 20V, Positive-QTOFsplash10-006t-3000900000-02adc1de44bd9fc5ba982015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 40V, Positive-QTOFsplash10-00di-9110000000-57cc41b896c948c098352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 10V, Negative-QTOFsplash10-0002-0000900000-01e07ae0d7e7e473991f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 20V, Negative-QTOFsplash10-0002-1110900000-9ca859a4f74cfa0533c52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 40V, Negative-QTOFsplash10-001i-9830000000-0626d28f448ecdd5bb0e2015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10128350
KEGG Compound IDC14804
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954055
PDB IDNot Available
ChEBI ID34102
Food Biomarker OntologyNot Available
VMH IDM00543
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails
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
1-Nitronaphthalene-7,8-oxide + Glutathione → 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalenedetails

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

Show all enzymes and transporters