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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:53:02 UTC

Update Date

2021-09-26 22:52:41 UTC

HMDB ID

HMDB0244746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate

Description

Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate, also known as dinch CPD or diisononyl 1,2-cyclohexanedicarboxylic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 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


  Mrv1652309102123532D          

 30 30  0  0  0  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 30  1  0  0  0  0
M  END

HMDB0244746
     RDKit          3D
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -8.5433    1.4811   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    1.5242   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804    2.9839   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9117   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.4896   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.3153   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.0148    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.2822    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.3368    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.6589    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -0.7993    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.0086    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.8987    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -3.1765    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -4.4247    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -4.4628    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -3.1984    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.9389    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.7858    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -1.0277    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.5295   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.6502   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    1.8599    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.0666    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    3.2740    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.3910    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.9845   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.2366   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.1863   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.8901   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9505    1.6763    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    0.5051   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3153    2.2671   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    0.9760   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857    3.4546   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    3.4081   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    3.1436   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    0.9571   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.5991   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4941    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1016   -1.0116   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.4081   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.4648   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -1.8497    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -1.2291    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.1231    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.5290   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.3446    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.1830    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.8643    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.1655    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.1290    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -4.5453    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -5.2734    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -4.6912   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -5.2953    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.1942    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -3.1809   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.9572   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.7225   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.5407   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.0752    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.9727    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.9733    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.1045    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    3.3793   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    4.3190    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    2.8164   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    2.4370    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.8992   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4197    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8147    0.3335    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -1.2194   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -1.7437   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -1.6611   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.7421   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.2987   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    0.1616   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
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 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv1652309102123532D          

 30 30  0  0  0  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244746

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3

> <INCHI_KEY>
HORIEOQXBKUKGQ-UHFFFAOYSA-N

> <FORMULA>
C26H48O4

> <MOLECULAR_WEIGHT>
424.666

> <EXACT_MASS>
424.355260026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.62603950400968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
8.183074670666667

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.779505359692847

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
123.27639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244746
     RDKit          3D
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -8.5433    1.4811   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    1.5242   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804    2.9839   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9117   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.4896   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.3153   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.0148    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.2822    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.3368    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.6589    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -0.7993    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.0086    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.8987    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -3.1765    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -4.4247    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -4.4628    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -3.1984    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.9389    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.7858    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -1.0277    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.5295   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.6502   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    1.8599    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.0666    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    3.2740    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.3910    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.9845   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.2366   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.1863   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.8901   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9505    1.6763    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    0.5051   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3153    2.2671   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    0.9760   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857    3.4546   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    3.4081   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    3.1436   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    0.9571   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.5991   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4941    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1016   -1.0116   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.4081   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.4648   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -1.8497    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -1.2291    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.1231    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.5290   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.3446    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.1830    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.8643    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.1655    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.1290    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -4.5453    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -5.2734    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -4.6912   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -5.2953    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.1942    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -3.1809   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.9572   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.7225   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.5407   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.0752    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.9727    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.9733    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.1045    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    3.3793   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    4.3190    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    2.8164   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    2.4370    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.8992   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4197    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8147    0.3335    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -1.2194   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -1.7437   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -1.6611   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.7421   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.2987   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    0.1616   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
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      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0244746
HETATM    1  C1  UNL     1      -8.543   1.481  -0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.650   1.524  -1.546  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.380   2.984  -1.845  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.277   0.912  -1.206  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.482  -0.490  -0.783  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.327  -1.315  -0.428  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.499  -1.015   0.748  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.808   0.282   0.843  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.909   0.337   2.099  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.930  -0.659   2.084  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.964  -0.799   1.116  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.917  -0.009   0.164  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.013  -1.899   1.221  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.828  -3.176   1.123  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.021  -4.425   1.243  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.048  -4.463   0.168  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.834  -3.198   0.218  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.020  -1.939   0.121  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.960  -0.786   0.132  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.185  -1.028   0.284  1.00  0.00           O  
HETATM   21  O4  UNL     1       1.608   0.529  -0.010  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.425   1.650  -0.011  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.220   1.860   1.257  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.071   3.067   1.225  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.086   3.274   0.200  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.250   2.391   0.029  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.950   0.985  -0.327  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.292   0.237  -0.528  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.982  -1.186  -0.887  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.116   0.890  -1.589  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.951   1.676   0.586  1.00  0.00           H  
HETATM   32  H2  UNL     1      -9.101   0.505  -0.278  1.00  0.00           H  
HETATM   33  H3  UNL     1      -9.315   2.267  -0.382  1.00  0.00           H  
HETATM   34  H4  UNL     1      -8.069   0.976  -2.408  1.00  0.00           H  
HETATM   35  H5  UNL     1      -8.386   3.455  -2.018  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.927   3.408  -0.911  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.725   3.144  -2.702  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.684   0.957  -2.170  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.781   1.599  -0.533  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.209  -0.494   0.110  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.102  -1.012  -1.580  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.708  -2.408  -0.322  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.649  -1.465  -1.360  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.713  -1.850   0.794  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.119  -1.229   1.676  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.532   1.123   1.078  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.200   0.529  -0.019  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.446   1.345   2.081  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.571   0.183   2.976  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.494  -1.864   2.239  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.328  -3.166   0.143  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.587  -3.129   1.928  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.466  -4.545   2.227  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.701  -5.273   1.034  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.630  -4.691  -0.832  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.736  -5.295   0.425  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.413  -3.194   1.169  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.602  -3.181  -0.598  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.437  -1.957  -0.836  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.112   1.723  -0.863  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.736   2.541  -0.130  1.00  0.00           H  
HETATM   62  H32 UNL     1       2.436   2.075   2.084  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.737   0.973   1.608  1.00  0.00           H  
HETATM   64  H34 UNL     1       3.393   3.973   1.331  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.618   3.105   2.239  1.00  0.00           H  
HETATM   66  H36 UNL     1       4.615   3.379  -0.845  1.00  0.00           H  
HETATM   67  H37 UNL     1       5.539   4.319   0.422  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.870   2.816  -0.840  1.00  0.00           H  
HETATM   69  H39 UNL     1       6.954   2.437   0.932  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.325   0.899  -1.210  1.00  0.00           H  
HETATM   71  H41 UNL     1       5.492   0.420   0.502  1.00  0.00           H  
HETATM   72  H42 UNL     1       7.815   0.334   0.444  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.520  -1.219  -1.874  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.950  -1.744  -0.928  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.307  -1.661  -0.157  1.00  0.00           H  
HETATM   76  H46 UNL     1       8.708   1.742  -1.147  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.504   1.299  -2.437  1.00  0.00           H  
HETATM   78  H48 UNL     1       8.870   0.162  -1.953  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   18   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0244746
     RDKit          3D
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -8.5433    1.4811   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    1.5242   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804    2.9839   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9117   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.4896   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.3153   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.0148    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.2822    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.3368    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.6589    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -0.7993    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.0086    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.8987    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -3.1765    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -4.4247    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -4.4628    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -3.1984    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.9389    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.7858    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -1.0277    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.5295   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.6502   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    1.8599    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.0666    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    3.2740    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.3910    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.9845   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.2366   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -1.1863   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.8901   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9505    1.6763    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    0.5051   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3153    2.2671   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    0.9760   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857    3.4546   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    3.4081   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    3.1436   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    0.9571   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.5991   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4941    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1016   -1.0116   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.4081   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.4648   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -1.8497    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -1.2291    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.1231    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.5290   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.3446    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.1830    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.8643    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.1655    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.1290    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -4.5453    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -5.2734    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -4.6912   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -5.2953    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.1942    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -3.1809   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.9572   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.7225   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.5407   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.0752    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.9727    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.9733    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.1045    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    3.3793   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    4.3190    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    2.8164   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    2.4370    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.8992   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4197    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8147    0.3335    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -1.2194   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -1.7437   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -1.6611   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.7421   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.2987   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    0.1616   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(7-methyloctyl) cyclohexane-1,2-dicarboxylic acid	Generator
DINCH CPD	HMDB
Diisononyl 1,2-cyclohexanedicarboxylic acid	HMDB
Hexamoll	HMDB

Chemical Formula

C₂₆H₄₈O₄

Average Molecular Weight

424.666

Monoisotopic Molecular Weight

424.355260026

IUPAC Name

1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

Traditional Name

1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

InChI Identifier

InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3

InChI Key

HORIEOQXBKUKGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	7.55	ALOGPS
logP	8.18	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	123.28 m³·mol⁻¹	ChemAxon
Polarizability	53.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.382	30932474
DeepCCS	[M-H]-	205.983	30932474
DeepCCS	[M-2H]-	239.405	30932474
DeepCCS	[M+Na]+	214.758	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate	CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C	3279.4	Standard polar	33892256
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate	CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C	2709.3	Standard non polar	33892256
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate	CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C	2849.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9781000000-85f916a4c3041db579fe	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 30V, Positive-QTOF	splash10-05gi-0409000000-82d2d8f63d0d73aecb7e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 30V, Positive-QTOF	splash10-05gi-0409000000-85b8684e9a4c80bf4f93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 40V, Positive-QTOF	splash10-00di-0009000000-4f7b86ad6a075d97dfda	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 20V, Positive-QTOF	splash10-00gr-0954400000-dfab2eb4837c63e44366	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 10V, Positive-QTOF	splash10-004i-0000900000-ff38c86124b67e69afb3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 50V, Positive-QTOF	splash10-0002-0900000000-485eafd018354250353b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 10V, Positive-QTOF	splash10-004i-1140900000-c287cd49844ab2bee7a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 20V, Positive-QTOF	splash10-00ai-7962500000-25720f99a19b43f16fd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 40V, Positive-QTOF	splash10-0ac3-9500000000-0c2eca0e36a2010c9b40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 10V, Negative-QTOF	splash10-00di-0210900000-21bf9b3585933364f755	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 20V, Negative-QTOF	splash10-00di-0650900000-f8322cdf93b9137a531f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate 40V, Negative-QTOF	splash10-004i-0900000000-50edb3cfd9a6d56d0453	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

9699466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11524680

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 Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate (HMDB0244746)

MOL for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

3D MOL for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

3D SDF for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

3D-SDF for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

PDB for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

3D PDB for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

SMILES for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

INCHI for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

Structure for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

3D Structure for HMDB0244746 (Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra