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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:33 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide

Description

(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide, also known as 7-(dihydroxycarbonimidoyl)-N-{[4-(diphenylamino)phenyl]methylidene}heptanehydrazonate, belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-8-(2-(4-(diphenylamino)benzylidene)hydrazinyl)-n-hydroxy-8-oxooctanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide 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

  Mrv1652309122100522D          

 34 36  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    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
   -2.8579    1.6500    0.0000 C   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
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    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
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  7 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
 20 17  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0259910
     RDKit          3D
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.6879    2.9280    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    1.7508    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.7625    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.2705   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.7351   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.7147   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.4768   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.5179   -2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.0625   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -1.7231   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -3.0624   -1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.6025    0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -3.4243    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -2.5254    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -2.5300    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.6960    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.8254    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.0123    0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    0.0998   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.0373   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.9536   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.2886   -2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    1.4355   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.3121   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.7461    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.4734    2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    2.1804    3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.1630    3.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    1.4400    3.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.7489    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.8405   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6578   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    1.4126    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    2.2764    3.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    0.4771    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.1519    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.1380   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.5132   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0738   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    2.6302   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    0.5038   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.2384   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.2013   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -1.0059   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.3431   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -1.1265   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -3.3795   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -4.0412    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.2132    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.7456    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.9921   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -1.8437   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.3780   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    2.3904   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.1914   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.5085    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    2.7587    4.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    2.7048    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    1.3864    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.1642    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.1524   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.6112   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    0.4546    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    2.4811    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  1  0
 32 14  1  0
 24 19  1  0
 30 25  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
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 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

  Mrv1652309122100522D          

 34 36  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    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
   -2.8579    1.6500    0.0000 C   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
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    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
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  7 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
 20 17  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259910

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=O)CCCCCCC(=O)NN=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O3/c32-26(15-9-1-2-10-16-27(33)30-34)29-28-21-22-17-19-25(20-18-22)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)

> <INCHI_KEY>
KXWWYFKVBFUVIZ-UHFFFAOYSA-N

> <FORMULA>
C27H30N4O3

> <MOLECULAR_WEIGHT>
458.562

> <EXACT_MASS>
458.231790842

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.727050802541534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(N'-{[4-(diphenylamino)phenyl]methylidene}hydrazinecarbonyl)-N-hydroxyheptanamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.223533661000001

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.85646865123153

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.908117710493427

> <JCHEM_PKA_STRONGEST_BASIC>
6.297912463953286

> <JCHEM_POLAR_SURFACE_AREA>
94.03

> <JCHEM_REFRACTIVITY>
133.60960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(N'-{[4-(diphenylamino)phenyl]methylidene}hydrazinecarbonyl)-N-hydroxyheptanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259910
     RDKit          3D
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.6879    2.9280    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    1.7508    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.7625    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.2705   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.7351   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.7147   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.4768   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.5179   -2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.0625   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -1.7231   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -3.0624   -1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.6025    0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -3.4243    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -2.5254    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -2.5300    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.6960    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.8254    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.0123    0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    0.0998   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.0373   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.9536   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.2886   -2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    1.4355   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.3121   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.7461    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.4734    2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    2.1804    3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.1630    3.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    1.4400    3.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.7489    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.8405   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6578   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    1.4126    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    2.2764    3.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    0.4771    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.1519    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.1380   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.5132   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0738   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    2.6302   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    0.5038   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.2384   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.2013   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -1.0059   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.3431   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -1.1265   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -3.3795   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -4.0412    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.2132    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.7456    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.9921   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -1.8437   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.3780   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    2.3904   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.1914   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.5085    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    2.7587    4.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    2.7048    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    1.3864    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.1642    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.1524   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.6112   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    0.4546    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    2.4811    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  1  0
 32 14  1  0
 24 19  1  0
 30 25  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      14.670   6.930   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      16.004   7.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0259910
HETATM    1  O1  UNL     1       5.688   2.928   0.778  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.087   1.751   1.067  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.410   0.763   0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.250   1.271  -1.367  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.927   1.735  -1.797  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.822   0.715  -1.750  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.096  -0.477  -2.604  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.018  -1.518  -2.602  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.802  -2.063  -1.239  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.450  -1.723  -0.218  1.00  0.00           O  
HETATM   11  N1  UNL     1       1.783  -3.062  -1.004  1.00  0.00           N  
HETATM   12  N2  UNL     1       1.520  -3.603   0.196  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.594  -3.424   0.995  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.527  -2.525   0.842  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.506  -2.530   1.858  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.598  -1.696   1.785  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.792  -0.825   0.734  1.00  0.00           C  
HETATM   18  N3  UNL     1      -3.937   0.012   0.697  1.00  0.00           N  
HETATM   19  C14 UNL     1      -4.619   0.100  -0.563  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.879  -1.037  -1.304  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.533  -0.954  -2.516  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.926   0.289  -2.979  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.675   1.436  -2.252  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.023   1.312  -1.053  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.435   0.746   1.808  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.626   1.473   2.654  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.121   2.180   3.733  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.489   2.163   3.982  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.309   1.440   3.144  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.804   0.749   2.085  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.824  -0.840  -0.241  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.722  -1.658  -0.202  1.00  0.00           C  
HETATM   33  N4  UNL     1       6.213   1.413   2.427  1.00  0.00           N  
HETATM   34  O3  UNL     1       5.931   2.276   3.423  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.489   0.477   0.174  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.835  -0.152   0.244  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.965   2.138  -1.483  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.649   0.513  -2.091  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.986   2.074  -2.872  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.568   2.630  -1.247  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.461   0.504  -0.731  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.940   1.238  -2.237  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.319  -0.201  -3.664  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.031  -1.006  -2.250  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.313  -2.343  -3.282  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.041  -1.127  -2.962  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.236  -3.380  -1.844  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.666  -4.041   1.932  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.358  -3.213   2.685  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.327  -1.746   2.607  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.553  -1.992  -0.901  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.735  -1.844  -3.094  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.436   0.378  -3.920  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.001   2.390  -2.653  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.809   2.191  -0.455  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.547   1.508   2.486  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.509   2.759   4.412  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.936   2.705   4.822  1.00  0.00           H  
HETATM   59  H25 UNL     1      -7.399   1.386   3.288  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.433   0.164   1.399  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.973  -0.152  -1.076  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.007  -1.611  -0.996  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.538   0.455   2.692  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.738   2.481   3.970  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   11
CONECT   11   12   47
CONECT   12   13   13
CONECT   13   14   48
CONECT   14   15   15   32
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   31
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   55
CONECT   25   26   26   30
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   60
CONECT   31   32   32   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
END

HMDB0259910
     RDKit          3D
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.6879    2.9280    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    1.7508    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.7625    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.2705   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.7351   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.7147   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.4768   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.5179   -2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.0625   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -1.7231   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -3.0624   -1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.6025    0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -3.4243    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -2.5254    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -2.5300    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.6960    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.8254    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.0123    0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    0.0998   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.0373   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.9536   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.2886   -2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    1.4355   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.3121   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.7461    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.4734    2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    2.1804    3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.1630    3.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    1.4400    3.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.7489    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.8405   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6578   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    1.4126    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    2.2764    3.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    0.4771    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.1519    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.1380   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.5132   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0738   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    2.6302   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    0.5038   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.2384   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.2013   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -1.0059   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.3431   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -1.1265   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -3.3795   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -4.0412    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.2132    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.7456    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.9921   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -1.8437   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.3780   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    2.3904   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.1914   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.5085    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    2.7587    4.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    2.7048    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    1.3864    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.1642    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.1524   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.6112   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    0.4546    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    2.4811    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  1  0
 32 14  1  0
 24 19  1  0
 30 25  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(Dihydroxycarbonimidoyl)-N-{[4-(diphenylamino)phenyl]methylidene}heptanehydrazonate	HMDB

Chemical Formula

C₂₇H₃₀N₄O₃

Average Molecular Weight

458.562

Monoisotopic Molecular Weight

458.231790842

IUPAC Name

7-(N'-{[4-(diphenylamino)phenyl]methylidene}hydrazinecarbonyl)-N-hydroxyheptanamide

Traditional Name

7-(N'-{[4-(diphenylamino)phenyl]methylidene}hydrazinecarbonyl)-N-hydroxyheptanamide

CAS Registry Number

Not Available

SMILES

ONC(=O)CCCCCCC(=O)NN=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H30N4O3/c32-26(15-9-1-2-10-16-27(33)30-34)29-28-21-22-17-19-25(20-18-22)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)

InChI Key

KXWWYFKVBFUVIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Triarylamines

Alternative Parents

Substituents

Tertiary aromatic amine
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Hydroxamic acid
Amino acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.98	ALOGPS
logP	5.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	133.61 m³·mol⁻¹	ChemAxon
Polarizability	50.73 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	209.673	32859911
AllCCS	[M+H-H2O]+	207.867	32859911
AllCCS	[M+Na]+	211.787	32859911
AllCCS	[M+NH4]+	211.319	32859911
AllCCS	[M-H]-	204.668	32859911
AllCCS	[M+Na-2H]-	205.791	32859911
AllCCS	[M+HCOO]-	207.176	32859911
DeepCCS	[M+H]+	212.346	30932474
DeepCCS	[M-H]-	209.988	30932474
DeepCCS	[M-2H]-	243.507	30932474
DeepCCS	[M+Na]+	219.592	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide	ONC(=O)CCCCCCC(=O)NN=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1	5166.2	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide	ONC(=O)CCCCCCC(=O)NN=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1	3761.8	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide	ONC(=O)CCCCCCC(=O)NN=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1	4466.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4202.4	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3890.3	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	5712.1	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #2	C[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	4267.6	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #2	C[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	3834.9	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TMS,isomer #2	C[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	5607.3	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	4097.6	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	3752.7	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TMS,isomer #1	C[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	5372.9	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4452.7	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4086.8	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)NN=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	5642.9	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	4454.2	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	4073.3	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)C(=O)CCCCCCC(=O)NO	5507.8	Standard polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	4465.3	Semi standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	4128.9	Standard non polar	33892256
(E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C(=O)CCCCCCC(=O)N(N=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	5313.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03n9-3927300000-6c704901f73857907e3f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

58164379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75078013

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 (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide (HMDB0259910)

MOL for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

3D MOL for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

3D SDF for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

3D-SDF for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

PDB for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

3D PDB for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

SMILES for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

INCHI for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

Structure for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

3D Structure for HMDB0259910 ((E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra