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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:11 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032326

Secondary Accession Numbers

HMDB32326

Metabolite Identification

Common Name

Hexyl heptanoate

Description

Hexyl heptanoate, also known as fema 4337 or hexyl enanthate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Hexyl heptanoate.

Structure

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


  Mrv0541 05061306282D          

 47 54  0  0  0  0            999 V2000
    6.6201    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    2.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    0.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5471   -2.3256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9781   -0.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4497   -1.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    1.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6859    1.9688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7833    1.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4988    1.8280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9496    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    2.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    2.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    1.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  2  0  0  0  0
 19 18  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  1  0  0  0
 27 17  1  0  0  0  0
 28 20  1  6  0  0  0
 28 27  1  0  0  0  0
 25 29  1  1  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  6  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 36 29  2  0  0  0  0
 37 19  1  0  0  0  0
 37 34  1  0  0  0  0
 38 22  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 30 39  1  1  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 31 40  1  6  0  0  0
 41 34  2  0  0  0  0
 42 35  2  0  0  0  0
 43  1  1  0  0  0  0
 43 23  1  0  0  0  0
 44 20  1  0  0  0  0
 44 36  1  0  0  0  0
 45 24  1  0  0  0  0
 27 45  1  1  0  0  0
 46 26  1  0  0  0  0
 46 28  1  0  0  0  0
 47 32  1  0  0  0  0
 33 47  1  6  0  0  0
M  END

HMDB0032326
     RDKit          3D
Hexyl heptanoate
 81 88  0  0  0  0  0  0  0  0999 V2000
   -4.0988   -6.7122    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -5.8369    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -4.4861    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -3.9826    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -2.6192    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -1.7043    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968   -0.3359    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.3208    0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8660    1.1381    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    2.2141   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.6349   -1.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6767    4.0039   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    4.4652   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    5.7539   -2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    6.5453   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    6.0923   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    4.8059   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.8003   -1.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.3629   -0.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2542    0.7517   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.3413    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.2535    0.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.3747    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.3855    1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6362   -1.7476    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.5184    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.7076    0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -2.1443    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -3.3450    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -1.0581    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.0500   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -2.0571   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -2.0680   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2987   -1.0549   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -0.0419    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -0.0414    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265    0.0104    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.2080    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.4020    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.3799    0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4511    1.1136   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5655    1.5074   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.2785   -0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5732    2.5827    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.8546    0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6433   -2.2629    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -3.6096    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -6.6693    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -7.7545    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -6.5123    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -4.6459   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -2.2222   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486   -0.2969   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.8219    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    2.8336   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    2.5877   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    3.8289   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    6.0579   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    7.5661   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    6.7117    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    4.4424    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    2.2019    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.1461   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4807   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.5461    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.6554   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.3171    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -3.0381    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -3.3545   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -2.8663   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9692   -2.8588   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3693   -1.0448   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3479    0.7520    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055    0.7526    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    1.2142    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.4643   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.2154   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    3.1340   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.3666    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -1.5704    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -4.0492    3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 30 37  1  0
 37 38  2  0
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 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47  3  1  0
 19  8  1  0
 45 23  1  0
 17 12  1  0
 40 24  1  0
 45 43  1  0
 39 27  1  0
 36 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  8 53  1  6
  9 54  1  0
 10 55  1  0
 11 56  1  6
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 40 75  1  1
 41 76  1  6
 42 77  1  0
 43 78  1  6
 45 79  1  6
 46 80  1  0
 47 81  1  0
M  END


  Mrv0541 05061306282D          

 47 54  0  0  0  0            999 V2000
    6.6201    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    2.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
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  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
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 47 32  1  0  0  0  0
 33 47  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0032326

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O8/c1-43-23-12-14-24(15-13-23)45-27-17-16-26(21-8-4-2-5-9-21)46-28(27)20-44-36-29-25-18-19-37-34(41)38(22-10-6-3-7-11-22)35(42)39(37)30(25)31(40)33-32(29)47-33/h2-17,25-28,30-33,40H,18-20H2,1H3/b36-29-/t25-,26+,27+,28-,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
JMHXWPSJVFXBGB-MHWGFBSGSA-N

> <FORMULA>
C35H34N4O8

> <MOLECULAR_WEIGHT>
638.6665

> <EXACT_MASS>
638.237664084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70649753809109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecane-3,5-dione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.445421933666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.413259314920989

> <JCHEM_PKA_STRONGEST_BASIC>
1.4418775084155446

> <JCHEM_POLAR_SURFACE_AREA>
125.90000000000002

> <JCHEM_REFRACTIVITY>
167.33019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032326
     RDKit          3D
Hexyl heptanoate
 81 88  0  0  0  0  0  0  0  0999 V2000
   -4.0988   -6.7122    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8748    4.4424    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 53  1  6
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 46 80  1  0
 47 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.358   4.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.081  -8.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.085   6.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.067  -7.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.564  -8.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.347   5.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.639   7.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.536  -6.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.032  -6.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.165   4.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.456   6.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.336   3.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.385   2.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.350   2.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.398   0.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.474  -3.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.943  -1.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.161  -0.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.679   0.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.922  -2.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.019  -5.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.719   4.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.854   3.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.881   1.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.825   1.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.488  -4.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.426  -1.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.439  -2.633   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.342   0.784   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.294   2.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.280   3.675   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.329   1.967   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.798   3.412   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.639   2.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.043   4.059   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.874  -0.662   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -2.210   1.573   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -3.536   3.682   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -1.223   2.755   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.749   5.121   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.943   1.325   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.471   5.489   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.840   4.726   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.391  -0.924   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.895  -0.004   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.971  -4.078   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.315   3.149   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   21                                                       
CONECT    9    5   21                                                       
CONECT   10    6   22                                                       
CONECT   11    7   22                                                       
CONECT   12   14   23                                                       
CONECT   13   15   23                                                       
CONECT   14   12   24                                                       
CONECT   15   13   24                                                       
CONECT   16   17   26                                                       
CONECT   17   16   27                                                       
CONECT   18   19   25                                                       
CONECT   19   18   37                                                       
CONECT   20   28   44                                                       
CONECT   21    8    9   26                                                  
CONECT   22   10   11   38                                                  
CONECT   23   12   13   43                                                  
CONECT   24   14   15   45                                                  
CONECT   25   18   29   30                                                  
CONECT   26   16   21   46                                                  
CONECT   27   17   28   45                                                  
CONECT   28   20   27   46                                                  
CONECT   29   25   32   36                                                  
CONECT   30   25   31   39                                                  
CONECT   31   30   33   40                                                  
CONECT   32   29   33   47                                                  
CONECT   33   31   32   47                                                  
CONECT   34   37   38   41                                                  
CONECT   35   38   39   42                                                  
CONECT   36   29   44                                                       
CONECT   37   19   34   39                                                  
CONECT   38   22   34   35                                                  
CONECT   39   30   35   37                                                  
CONECT   40   31                                                            
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43    1   23                                                       
CONECT   44   20   36                                                       
CONECT   45   24   27                                                       
CONECT   46   26   28                                                       
CONECT   47   32   33                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

COMPND    HMDB0032326
HETATM    1  C1  UNL     1      -4.099  -6.712   0.787  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.746  -5.837   1.837  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.863  -4.486   1.655  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.317  -3.983   0.469  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.432  -2.619   0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.108  -1.704   1.270  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.197  -0.336   1.167  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.640   0.321   0.043  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.866   1.138   0.379  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.087   2.214  -0.353  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.211   2.635  -1.449  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.677   4.004  -1.309  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.736   4.465  -2.192  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.223   5.754  -2.070  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.686   6.545  -1.041  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.629   6.092  -0.150  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.123   4.806  -0.294  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.121   1.800  -1.668  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.621   1.363  -0.452  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.254   0.752  -0.580  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.826   0.341   0.706  1.00  0.00           O  
HETATM   22  N1  UNL     1      -0.633  -0.253   0.950  1.00  0.00           N  
HETATM   23  C18 UNL     1       0.483   0.375   0.979  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.721  -0.385   1.256  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.636  -1.748   0.626  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.908  -2.518   0.698  1.00  0.00           C  
HETATM   27  N2  UNL     1       4.075  -1.708   0.503  1.00  0.00           N  
HETATM   28  C22 UNL     1       5.349  -2.144   0.274  1.00  0.00           C  
HETATM   29  O5  UNL     1       5.740  -3.345   0.191  1.00  0.00           O  
HETATM   30  N3  UNL     1       6.128  -1.058   0.149  1.00  0.00           N  
HETATM   31  C23 UNL     1       7.521  -1.050  -0.097  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.125  -2.057  -0.819  1.00  0.00           C  
HETATM   33  C25 UNL     1       9.491  -2.068  -1.074  1.00  0.00           C  
HETATM   34  C26 UNL     1      10.299  -1.055  -0.604  1.00  0.00           C  
HETATM   35  C27 UNL     1       9.709  -0.042   0.120  1.00  0.00           C  
HETATM   36  C28 UNL     1       8.336  -0.041   0.369  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.327   0.010   0.303  1.00  0.00           C  
HETATM   38  O6  UNL     1       5.720   1.208   0.247  1.00  0.00           O  
HETATM   39  N4  UNL     1       4.060  -0.402   0.521  1.00  0.00           N  
HETATM   40  C30 UNL     1       2.889   0.380   0.737  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.451   1.114  -0.535  1.00  0.00           C  
HETATM   42  O7  UNL     1       3.565   1.507  -1.241  1.00  0.00           O  
HETATM   43  C32 UNL     1       1.588   2.279  -0.089  1.00  0.00           C  
HETATM   44  O8  UNL     1       1.573   2.583   1.308  1.00  0.00           O  
HETATM   45  C33 UNL     1       0.508   1.855   0.733  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.643  -2.263   2.478  1.00  0.00           C  
HETATM   47  C35 UNL     1      -3.529  -3.610   2.653  1.00  0.00           C  
HETATM   48  H1  UNL     1      -3.289  -6.669   0.013  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.014  -7.754   1.212  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.086  -6.512   0.363  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.585  -4.646  -0.325  1.00  0.00           H  
HETATM   52  H5  UNL     1      -4.799  -2.222  -0.665  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.949  -0.297  -0.813  1.00  0.00           H  
HETATM   54  H7  UNL     1      -6.508   0.822   1.190  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.969   2.834  -0.144  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.846   2.588  -2.387  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.370   3.829  -3.011  1.00  0.00           H  
HETATM   58  H11 UNL     1      -2.496   6.058  -2.784  1.00  0.00           H  
HETATM   59  H12 UNL     1      -3.276   7.566  -0.948  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.982   6.712   0.645  1.00  0.00           H  
HETATM   61  H14 UNL     1      -5.875   4.442   0.416  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.672   2.202   0.262  1.00  0.00           H  
HETATM   63  H16 UNL     1      -2.330  -0.146  -1.256  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.581   1.481  -1.057  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.799  -0.546   2.370  1.00  0.00           H  
HETATM   66  H19 UNL     1       1.270  -1.655  -0.417  1.00  0.00           H  
HETATM   67  H20 UNL     1       0.845  -2.317   1.189  1.00  0.00           H  
HETATM   68  H21 UNL     1       3.002  -3.038   1.694  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.864  -3.354  -0.054  1.00  0.00           H  
HETATM   70  H23 UNL     1       7.546  -2.866  -1.207  1.00  0.00           H  
HETATM   71  H24 UNL     1       9.969  -2.859  -1.642  1.00  0.00           H  
HETATM   72  H25 UNL     1      11.369  -1.045  -0.792  1.00  0.00           H  
HETATM   73  H26 UNL     1      10.348   0.752   0.487  1.00  0.00           H  
HETATM   74  H27 UNL     1       7.905   0.753   0.930  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.071   1.214   1.482  1.00  0.00           H  
HETATM   76  H29 UNL     1       1.840   0.464  -1.186  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.390   2.215  -1.891  1.00  0.00           H  
HETATM   78  H31 UNL     1       1.466   3.134  -0.787  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.448   2.367   0.856  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.376  -1.570   3.278  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.170  -4.049   3.585  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7   46
CONECT    7    8
CONECT    8    9   19   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   18   56
CONECT   12   13   13   17
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   61
CONECT   18   19
CONECT   19   20   62
CONECT   20   21   63   64
CONECT   21   22
CONECT   22   23   23
CONECT   23   24   45
CONECT   24   25   40   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   39
CONECT   28   29   29   30
CONECT   30   31   37
CONECT   31   32   32   36
CONECT   32   33   70
CONECT   33   34   34   71
CONECT   34   35   72
CONECT   35   36   36   73
CONECT   36   74
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   75
CONECT   41   42   43   76
CONECT   42   77
CONECT   43   44   45   78
CONECT   44   45
CONECT   45   79
CONECT   46   47   47   80
CONECT   47   81
END

HMDB0032326
     RDKit          3D
Hexyl heptanoate
 81 88  0  0  0  0  0  0  0  0999 V2000
   -4.0988   -6.7122    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -5.8369    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -4.4861    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -3.9826    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -2.6192    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -1.7043    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968   -0.3359    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.3208    0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8660    1.1381    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    2.2141   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.6349   -1.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6767    4.0039   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    4.4652   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    5.7539   -2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    6.5453   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    6.0923   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    4.8059   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.8003   -1.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.3629   -0.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2542    0.7517   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.3413    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.2535    0.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.3747    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.3855    1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6362   -1.7476    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.5184    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.7076    0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -2.1443    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -3.3450    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -1.0581    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.0500   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -2.0571   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -2.0680   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2987   -1.0549   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -0.0419    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -0.0414    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265    0.0104    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.2080    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.4020    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.3799    0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4511    1.1136   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5655    1.5074   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.2785   -0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5732    2.5827    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.8546    0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6433   -2.2629    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -3.6096    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -6.6693    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -7.7545    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -6.5123    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -4.6459   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -2.2222   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486   -0.2969   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.8219    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    2.8336   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    2.5877   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    3.8289   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    6.0579   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    7.5661   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    6.7117    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    4.4424    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    2.2019    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.1461   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4807   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.5461    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.6554   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.3171    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -3.0381    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -3.3545   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -2.8663   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9692   -2.8588   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3693   -1.0448   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3479    0.7520    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055    0.7526    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    1.2142    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.4643   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.2154   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    3.1340   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.3666    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -1.5704    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -4.0492    3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 30 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47  3  1  0
 19  8  1  0
 45 23  1  0
 17 12  1  0
 40 24  1  0
 45 43  1  0
 39 27  1  0
 36 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  8 53  1  6
  9 54  1  0
 10 55  1  0
 11 56  1  6
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 40 75  1  1
 41 76  1  6
 42 77  1  0
 43 78  1  6
 45 79  1  6
 46 80  1  0
 47 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexyl heptanoate	ChEBI
Enanthic acid hexyl ester	ChEBI
FEMA 4337	ChEBI
Heptanoic acid hexyl ester	ChEBI
Hexyl enanthate	ChEBI
N-Hexyl heptanoate	ChEBI
1-Hexyl heptanoic acid	Generator
Enanthate hexyl ester	Generator
Heptanoate hexyl ester	Generator
Hexyl enanthic acid	Generator
N-Hexyl heptanoic acid	Generator
Hexyl heptanoic acid	Generator
Heptanoic acid, hexyl ester	HMDB

Chemical Formula

C₃₅H₃₄N₄O₈

Average Molecular Weight

638.6665

Monoisotopic Molecular Weight

638.237664084

IUPAC Name

(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecane-3,5-dione

Traditional Name

CAS Registry Number

1119-06-8

SMILES

COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C35H34N4O8/c1-43-23-12-14-24(15-13-23)45-27-17-16-26(21-8-4-2-5-9-21)46-28(27)20-44-36-29-25-18-19-37-34(41)38(22-10-6-3-7-11-22)35(42)39(37)30(25)31(40)33-32(29)47-33/h2-17,25-28,30-33,40H,18-20H2,1H3/b36-29-/t25-,26+,27+,28-,30-,31+,32-,33+/m1/s1

InChI Key

JMHXWPSJVFXBGB-MHWGFBSGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0032326)

Cellular substructure

Membrane (HMDB: HMDB0032326)

Source

Endogenous

Endogenous (HMDB: HMDB0032326)

Exogenous

Food

Food (HMDB: HMDB0032326)

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
Water Solubility	0.017 g/L	ALOGPS
logP	3.23	ALOGPS
logP	4.45	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	1.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.33 m³·mol⁻¹	ChemAxon
Polarizability	65.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.752	30932474
DeepCCS	[M-H]-	229.967	30932474
DeepCCS	[M-2H]-	263.999	30932474
DeepCCS	[M+Na]+	237.903	30932474
AllCCS	[M+H]+	246.5	32859911
AllCCS	[M+H-H2O]+	245.6	32859911
AllCCS	[M+NH4]+	247.2	32859911
AllCCS	[M+Na]+	247.4	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	232.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl heptanoate	COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1	6081.1	Standard polar	33892256
Hexyl heptanoate	COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1	5018.7	Standard non polar	33892256
Hexyl heptanoate	COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1	5492.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexyl heptanoate,1TMS,isomer #1	COC1=CC=C(O[C@H]2C=C[C@@H](C3=CC=CC=C3)O[C@@H]2CO/N=C2/[C@H]3CCN4C(=O)N(C5=CC=CC=C5)C(=O)N4[C@H]3[C@H](O[Si](C)(C)C)[C@@H]3O[C@H]23)C=C1	5028.6	Semi standard non polar	33892256
Hexyl heptanoate,1TBDMS,isomer #1	COC1=CC=C(O[C@H]2C=C[C@@H](C3=CC=CC=C3)O[C@@H]2CO/N=C2/[C@H]3CCN4C(=O)N(C5=CC=CC=C5)C(=O)N4[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]23)C=C1	5146.0	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 - Hexyl heptanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4690010000-956c4363596810b6e24d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl heptanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl heptanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl heptanoate GC-MS ("Hexyl heptanoate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 10V, Positive-QTOF	splash10-0079-0536009000-38acadb674fec7461272	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 20V, Positive-QTOF	splash10-0006-0471960000-a98104b8f19c97cbc8e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 40V, Positive-QTOF	splash10-00xr-3932000000-d82f2f1e2f6de19887e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 10V, Negative-QTOF	splash10-000i-0413109000-5b9b7ae57aa39bcc2ae0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 20V, Negative-QTOF	splash10-00bd-3849003000-b464f3af0a4cc94d724f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 40V, Negative-QTOF	splash10-00xu-1901000000-51912c00ed93a4ec1fac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 10V, Positive-QTOF	splash10-000i-0012009000-db500ec817a2f1ab1a87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 20V, Positive-QTOF	splash10-004r-0119015000-4878a2dd0035e9329513	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 40V, Positive-QTOF	splash10-00bl-2439236000-b7b80dcfac5091cf12ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 10V, Negative-QTOF	splash10-000i-0000019000-b2a433f34053231da9fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 20V, Negative-QTOF	splash10-052u-0329127000-cbdcbdc377e37017082e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl heptanoate 40V, Negative-QTOF	splash10-0ay0-6912035000-52de3163c61f1a015f42	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

451920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

517970

PDB ID

Not Available

ChEBI ID

172781

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Hexyl heptanoate (HMDB0032326)

MOL for HMDB0032326 (Hexyl heptanoate)

3D MOL for HMDB0032326 (Hexyl heptanoate)

3D SDF for HMDB0032326 (Hexyl heptanoate)

3D-SDF for HMDB0032326 (Hexyl heptanoate)

PDB for HMDB0032326 (Hexyl heptanoate)

3D PDB for HMDB0032326 (Hexyl heptanoate)

SMILES for HMDB0032326 (Hexyl heptanoate)

INCHI for HMDB0032326 (Hexyl heptanoate)

Structure for HMDB0032326 (Hexyl heptanoate)

3D Structure for HMDB0032326 (Hexyl heptanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra