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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:48 UTC

Update Date

2021-09-26 22:52:09 UTC

HMDB ID

HMDB0244420

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide

Description

2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide, also known as XTT tetrazolium or 2,3-bis (2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2h-tetrazolium hydroxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309102123352D          

 44 47  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    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   -1.6500    0.0000 C   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
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.9402    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -2.4922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.0076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  6  13   1  22   1  24  -1  28  -1  42   1  44  -1
M  END

HMDB0244420
     RDKit          3D
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazo...
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0612   -3.1556   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.1303   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.1575   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.2186   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -3.2926   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.4137   -0.2643 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8538   -5.5064   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -4.2998   -0.0280 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7983   -2.2702    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -2.2740    1.7080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0936   -1.1359    2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -2.0693    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -3.6939    2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2202    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.1299    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.0711    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.2644    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9287    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.1314    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    2.2945    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.0225    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.1694    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.2816    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    1.3012    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    0.2164    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -0.9020    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.9314    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.8409    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.2188    0.1185 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2972    1.8152   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    2.4284    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.0365    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    3.8064    2.4004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1541    3.1292    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.5543    3.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    5.4517    2.2072 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8509    3.0385   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    3.6215   -0.3678 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4945    4.6135    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    3.0410   -1.2639 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2402    2.4131   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.8274   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.2166   -2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.1668   -3.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -3.1046   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -3.1977   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -4.1275   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -4.0349   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.9756    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4201    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.9663    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    2.1614    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    2.2150    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    0.2594    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -1.7858    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -1.8464   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.4566    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    2.4112   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.5460   -4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.7550   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    2.2254   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 15  3  1  0
 29 16  1  0
 42 30  1  0
 27 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 13 49  1  0
 14 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 41 58  1  0
 44 59  1  0
 44 60  1  0
 44 61  1  0
M  CHG  6   6   1   8  -1  29   1  36  -1  38   1  40  -1
M  END

  Mrv1652309102123352D          

 44 47  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    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   -1.6500    0.0000 C   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
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.9402    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -2.4922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.0076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  6  13   1  22   1  24  -1  28  -1  42   1  44  -1
M  END
> <DATABASE_ID>
HMDB0244420

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=C(C=C1N1N=C(N=[N+]1C1=CC(=C(C=C1OC)[N+]([O-])=O)S([O-])(=O)=O)C(=O)NC1=CC=CC=C1)S(O)(=O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)

> <INCHI_KEY>
CFBVWCHTNQHZLT-UHFFFAOYSA-N

> <FORMULA>
C22H17N7O13S2

> <MOLECULAR_WEIGHT>
651.53

> <EXACT_MASS>
651.032575983

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41371137419371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-3H-1,2lambda5,3,4-tetrazol-2-ylium

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.9411127674914531

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-2.751164807188677

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021182954048586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6023764526196675

> <JCHEM_POLAR_SURFACE_AREA>
279.99999999999994

> <JCHEM_REFRACTIVITY>
169.77699999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-1,2lambda5,3,4-tetrazol-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244420
     RDKit          3D
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazo...
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0612   -3.1556   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.1303   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.1575   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.2186   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -3.2926   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.4137   -0.2643 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8538   -5.5064   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -4.2998   -0.0280 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7983   -2.2702    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -2.2740    1.7080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0936   -1.1359    2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -2.0693    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -3.6939    2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2202    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.1299    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.0711    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.2644    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9287    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.1314    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    2.2945    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.0225    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.1694    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.2816    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    1.3012    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    0.2164    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -0.9020    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.9314    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.8409    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.2188    0.1185 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2972    1.8152   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    2.4284    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.0365    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    3.8064    2.4004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1541    3.1292    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.5543    3.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    5.4517    2.2072 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8509    3.0385   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    3.6215   -0.3678 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4945    4.6135    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    3.0410   -1.2639 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2402    2.4131   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.8274   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.2166   -2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.1668   -3.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -3.1046   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -3.1977   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -4.1275   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -4.0349   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.9756    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4201    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.9663    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    2.1614    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    2.2150    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    0.2594    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -1.7858    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -1.8464   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.4566    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    2.4112   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.5460   -4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.7550   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    2.2254   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 15  3  1  0
 29 16  1  0
 42 30  1  0
 27 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 13 49  1  0
 14 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 41 58  1  0
 44 59  1  0
 44 60  1  0
 44 61  1  0
M  CHG  6   6   1   8  -1  29   1  36  -1  38   1  40  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.421  -5.525   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.437  -6.990   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.913  -5.525   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0       5.378  -5.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.698  -3.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.163  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.307  -4.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.987  -5.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.522  -6.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.202  -7.586   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.347  -8.617   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.772  -3.622   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      10.092  -2.115   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.916  -4.652   0.000  0.00  0.00           O-1
HETATM   25  S   UNK     0       7.483  -1.561   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0       5.977  -1.241   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.803  -0.054   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.989  -1.881   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0       0.992  -8.236   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.539  -8.075   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.619  -9.643   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.713 -10.888   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.340 -12.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.435 -13.541   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.097 -13.380   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.723 -11.973   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.818 -10.727   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   43  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   11   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38    6   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42    5   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0244420
HETATM    1  C1  UNL     1       1.061  -3.156  -2.448  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.714  -2.130  -1.543  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.441  -2.158  -0.778  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.307  -3.219  -0.886  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.495  -3.293  -0.129  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.342  -4.414  -0.264  1.00  0.00           N1+
HETATM    7  O2  UNL     1      -2.854  -5.506  -0.602  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.672  -4.300  -0.028  1.00  0.00           O1-
HETATM    9  C5  UNL     1      -2.798  -2.270   0.745  1.00  0.00           C  
HETATM   10  S1  UNL     1      -4.260  -2.274   1.708  1.00  0.00           S  
HETATM   11  O4  UNL     1      -4.094  -1.136   2.720  1.00  0.00           O  
HETATM   12  O5  UNL     1      -5.496  -2.069   0.917  1.00  0.00           O  
HETATM   13  O6  UNL     1      -4.262  -3.694   2.618  1.00  0.00           O  
HETATM   14  C6  UNL     1      -1.889  -1.220   0.818  1.00  0.00           C  
HETATM   15  C7  UNL     1      -0.737  -1.130   0.097  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.200  -0.071   0.163  1.00  0.00           N  
HETATM   17  N3  UNL     1       1.529  -0.264   0.290  1.00  0.00           N  
HETATM   18  C8  UNL     1       2.126   0.929   0.323  1.00  0.00           C  
HETATM   19  C9  UNL     1       3.576   1.131   0.450  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.042   2.295   0.472  1.00  0.00           O  
HETATM   21  N4  UNL     1       4.445   0.023   0.546  1.00  0.00           N  
HETATM   22  C10 UNL     1       5.843   0.169   0.677  1.00  0.00           C  
HETATM   23  C11 UNL     1       6.496   1.282   1.101  1.00  0.00           C  
HETATM   24  C12 UNL     1       7.888   1.301   1.157  1.00  0.00           C  
HETATM   25  C13 UNL     1       8.662   0.216   0.794  1.00  0.00           C  
HETATM   26  C14 UNL     1       7.983  -0.902   0.369  1.00  0.00           C  
HETATM   27  C15 UNL     1       6.619  -0.931   0.310  1.00  0.00           C  
HETATM   28  N5  UNL     1       1.172   1.841   0.217  1.00  0.00           N  
HETATM   29  N6  UNL     1      -0.021   1.219   0.119  1.00  0.00           N1+
HETATM   30  C16 UNL     1      -1.297   1.815  -0.014  1.00  0.00           C  
HETATM   31  C17 UNL     1      -1.902   2.428   1.058  1.00  0.00           C  
HETATM   32  C18 UNL     1      -3.158   3.036   0.980  1.00  0.00           C  
HETATM   33  S2  UNL     1      -3.836   3.806   2.400  1.00  0.00           S  
HETATM   34  O8  UNL     1      -5.154   3.129   2.710  1.00  0.00           O  
HETATM   35  O9  UNL     1      -2.941   3.554   3.577  1.00  0.00           O  
HETATM   36  O10 UNL     1      -4.050   5.452   2.207  1.00  0.00           O1-
HETATM   37  C19 UNL     1      -3.851   3.038  -0.214  1.00  0.00           C  
HETATM   38  N7  UNL     1      -5.137   3.621  -0.368  1.00  0.00           N1+
HETATM   39  O11 UNL     1      -5.494   4.613   0.264  1.00  0.00           O  
HETATM   40  O12 UNL     1      -5.997   3.041  -1.264  1.00  0.00           O1-
HETATM   41  C20 UNL     1      -3.240   2.413  -1.318  1.00  0.00           C  
HETATM   42  C21 UNL     1      -2.003   1.827  -1.196  1.00  0.00           C  
HETATM   43  O13 UNL     1      -1.423   1.217  -2.304  1.00  0.00           O  
HETATM   44  C22 UNL     1      -2.049   1.167  -3.563  1.00  0.00           C  
HETATM   45  H1  UNL     1       2.093  -3.105  -2.790  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.393  -3.198  -3.330  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.911  -4.127  -1.899  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.097  -4.035  -1.562  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.326  -3.976   2.756  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.128  -0.420   1.505  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.059  -0.966   0.527  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.964   2.161   1.414  1.00  0.00           H  
HETATM   53  H9  UNL     1       8.349   2.215   1.501  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.733   0.259   0.848  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.552  -1.786   0.072  1.00  0.00           H  
HETATM   56  H12 UNL     1       6.136  -1.846  -0.036  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.406   2.457   2.016  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.784   2.411  -2.268  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.416   0.546  -4.231  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.086   0.755  -3.471  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.103   2.225  -3.938  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   48
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    9   10   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16
CONECT   16   17   29
CONECT   17   18   18
CONECT   18   19   28
CONECT   19   20   20   21
CONECT   21   22   51
CONECT   22   23   23   27
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   56
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   42
CONECT   31   32   57
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   38   41
CONECT   38   39   39   40
CONECT   41   42   42   58
CONECT   42   43
CONECT   43   44
CONECT   44   59   60   61
END

HMDB0244420
     RDKit          3D
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazo...
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0612   -3.1556   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.1303   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.1575   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.2186   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -3.2926   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.4137   -0.2643 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8538   -5.5064   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -4.2998   -0.0280 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7983   -2.2702    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -2.2740    1.7080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0936   -1.1359    2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -2.0693    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -3.6939    2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2202    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.1299    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.0711    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.2644    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9287    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.1314    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    2.2945    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.0225    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.1694    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.2816    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    1.3012    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    0.2164    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -0.9020    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.9314    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.8409    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.2188    0.1185 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2972    1.8152   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    2.4284    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.0365    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    3.8064    2.4004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1541    3.1292    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.5543    3.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    5.4517    2.2072 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8509    3.0385   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    3.6215   -0.3678 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4945    4.6135    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    3.0410   -1.2639 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2402    2.4131   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.8274   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.2166   -2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.1668   -3.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -3.1046   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -3.1977   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -4.1275   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -4.0349   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.9756    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4201    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.9663    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    2.1614    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    2.2150    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    0.2594    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -1.7858    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -1.8464   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.4566    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    2.4112   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.5460   -4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.7550   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    2.2254   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 15  3  1  0
 29 16  1  0
 42 30  1  0
 27 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 13 49  1  0
 14 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 41 58  1  0
 44 59  1  0
 44 60  1  0
 44 61  1  0
M  CHG  6   6   1   8  -1  29   1  36  -1  38   1  40  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Bis(2-methoxy-4-nitro-5-sulphophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide	Generator
2-(2-Methoxy-4-nitro-5-sulphonatophenyl)-3-(2-methoxy-4-nitro-5-sulphophenyl)-5-(phenyl-C-hydroxycarbonimidoyl)-3H-1,2,3,4-tetrazol-2-ylium	HMDB
XTT Tetrazolium	HMDB
2,3-Bis (2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide	HMDB

Chemical Formula

C₂₂H₁₇N₇O₁₃S₂

Average Molecular Weight

651.53

Monoisotopic Molecular Weight

651.032575983

IUPAC Name

2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-3H-1,2lambda5,3,4-tetrazol-2-ylium

Traditional Name

2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-1,2lambda5,3,4-tetrazol-2-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=C(C=C1N1N=C(N=[N+]1C1=CC(=C(C=C1OC)[N+]([O-])=O)S([O-])(=O)=O)C(=O)NC1=CC=CC=C1)S(O)(=O)=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)

InChI Key

CFBVWCHTNQHZLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Nitrophenyl ether
Phenyltetrazole
Benzenesulfonate
Arylsulfonic acid or derivatives
Nitrobenzene
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Methoxyaniline
2-heteroaryl carboxamide
Phenoxy compound
Nitroaromatic compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Azole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tetrazole
Carboxamide group
C-nitro compound
Secondary carboxylic acid amide
Organic nitro compound
Carboxylic acid derivative
Ether
Organic oxoazanium
Azacycle
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.22	ALOGPS
logP	-0.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	280 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.78 m³·mol⁻¹	ChemAxon
Polarizability	57.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.341	30932474
DeepCCS	[M-H]-	193.516	30932474
DeepCCS	[M-2H]-	226.804	30932474
DeepCCS	[M+Na]+	201.606	30932474
AllCCS	[M+H]+	229.7	32859911
AllCCS	[M+H-H2O]+	228.6	32859911
AllCCS	[M+NH4]+	230.6	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	218.8	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide	COC1=CC(=C(C=C1N1N=C(N=[N+]1C1=CC(=C(C=C1OC)[N+]([O-])=O)S([O-])(=O)=O)C(=O)NC1=CC=CC=C1)S(O)(=O)=O)[N+]([O-])=O	8150.4	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide	COC1=CC(=C(C=C1N1N=C(N=[N+]1C1=CC(=C(C=C1OC)[N+]([O-])=O)S([O-])(=O)=O)C(=O)NC1=CC=CC=C1)S(O)(=O)=O)[N+]([O-])=O	4018.7	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide	COC1=CC(=C(C=C1N1N=C(N=[N+]1C1=CC(=C(C=C1OC)[N+]([O-])=O)S([O-])(=O)=O)C(=O)NC1=CC=CC=C1)S(O)(=O)=O)[N+]([O-])=O	5539.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5503.2	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5409.3	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	7978.2	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5294.8	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5431.6	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	7670.2	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5173.2	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5550.4	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	7151.2	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5688.0	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5675.3	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)NC2=CC=CC=C2)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	7799.2	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5530.9	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5652.9	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,1TBDMS,isomer #2	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	7485.3	Standard polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	5508.9	Semi standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	6055.9	Standard non polar	33892256
2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide,2TBDMS,isomer #1	COC1=CC([N+](=O)[O-])=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1N1N=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N=[N+]1C1=CC(S(=O)(=O)[O-])=C([N+](=O)[O-])C=C1OC	6922.8	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5704

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide (HMDB0244420)

MOL for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

3D MOL for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

3D SDF for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

3D-SDF for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

PDB for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

3D PDB for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

SMILES for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

INCHI for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

Structure for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

3D Structure for HMDB0244420 (2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra