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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:42 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030092

Secondary Accession Numbers

HMDB30092

Metabolite Identification

Common Name

Hentriacontane

Description

Hentriacontane, also known as CH3-[CH2]29-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, hentriacontane is considered to be a hydrocarbon. Hentriacontane is found, on average, in the highest concentration within common peas (Pisum sativum). Hentriacontane has also been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), saffrons (Crocus sativus), garden tomato (var.), sweet cherries (Prunus avium), and watermelons (Citrullus lanatus). This could make hentriacontane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hentriacontane.

Structure

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

  Mrv1652303202019002D          

 31 30  0  0  0  0            999 V2000
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    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
  3  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  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0030092
     RDKit          3D
Hentriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4168    3.6848    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670    3.1304   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    1.6682   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    0.8049   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    0.9264   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699   -0.0512   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.0668   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -0.2680    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.1603    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -1.0712    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -2.4855    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -3.5440   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -3.8339    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.7073    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.2472    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -2.0575    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.3452   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.1503   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1414   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.3200    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -0.2613    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179   -1.2136    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.3602   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -0.1425   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643    0.5007   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8336   -0.3914   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0632    0.1382    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7807    1.3230   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1642    2.6727   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1842    3.7388   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    3.7167    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497    4.0922   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    4.6333    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957    3.0494    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8338    3.5481   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288    3.5854    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    1.2646    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354    1.4130   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.9780   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -0.2583   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    0.6509    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488    1.9163   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664   -1.0520   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.2016   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   -0.6281   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    1.1193   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -1.2828    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.4688    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.4493    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    0.8873    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.8114   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.8103    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -2.5613    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -2.6647    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -3.2071   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -4.5104   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -4.3024    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.6280   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -2.2206   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -2.0300    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -3.6598    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -3.9883   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.5936    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.3881    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.0697   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.0397   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6914    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.2625   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.0428   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7820   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.6254    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.1173    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.3876    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.8223    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -1.1861    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.2550    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.8913   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -2.1441   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6228   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -0.4115   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.9877    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8565    1.3136   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5562   -1.3087    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -0.8258   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934    0.3113    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7937   -0.7518    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3016    1.1594   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7085    1.4069    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3315    2.7577   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8593    2.9956    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6708    4.7225   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4502    3.5106   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0835    3.4887    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8989    4.6762    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706    2.9135   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
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 29 30  1  0
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  1 32  1  0
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 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
M  END

  Mrv1652303202019002D          

 31 30  0  0  0  0            999 V2000
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    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
  3  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  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030092

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

> <INCHI_KEY>
IUJAMGNYPWYUPM-UHFFFAOYSA-N

> <FORMULA>
C31H64

> <MOLECULAR_WEIGHT>
436.8399

> <EXACT_MASS>
436.500802048

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61365311607992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane

> <ALOGPS_LOGP>
11.01

> <JCHEM_LOGP>
14.245354517666666

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
144.4332

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030092
     RDKit          3D
Hentriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4168    3.6848    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670    3.1304   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    1.6682   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    0.8049   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    0.9264   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699   -0.0512   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.0668   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -0.2680    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0872   -2.4855    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6179   -1.2136    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.3602   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -0.1425   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643    0.5007   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0632    0.1382    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7807    1.3230   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7497    4.0922   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1858   -2.6647    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9094   -4.5104   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -4.3024    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.6280   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -2.2206   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -2.0300    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -3.6598    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -3.9883   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.5936    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.3881    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.0697   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.0397   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5823   -1.1861    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7934    0.3113    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
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  1 32  1  0
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  1 34  1  0
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 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.017 -19.442   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0030092
HETATM    1  C1  UNL     1      10.417   3.685   0.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.667   3.130  -0.117  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.864   1.668  -0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.934   0.805  -0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.510   0.926  -0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.670  -0.051  -1.255  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.222   0.067  -0.872  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.012  -0.268   0.558  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.595  -0.160   0.968  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.678  -1.071   0.195  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.087  -2.486   0.353  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.284  -3.544  -0.297  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.951  -3.834   0.227  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.986  -2.707   0.285  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.620  -3.247   0.707  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.352  -2.058   0.806  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.540  -1.345  -0.468  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.370  -0.150  -0.583  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.819  -0.141  -0.232  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.191  -0.320   1.176  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.631  -0.261   1.555  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.618  -1.214   1.066  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.944  -1.360  -0.359  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.403  -0.143  -1.065  1.00  0.00           C  
HETATM   25  C25 UNL     1      -7.664   0.501  -0.501  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.834  -0.391  -0.530  1.00  0.00           C  
HETATM   27  C27 UNL     1     -10.063   0.138   0.078  1.00  0.00           C  
HETATM   28  C28 UNL     1     -10.781   1.323  -0.374  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.164   2.673  -0.326  1.00  0.00           C  
HETATM   30  C30 UNL     1     -11.184   3.739  -0.797  1.00  0.00           C  
HETATM   31  C31 UNL     1     -12.386   3.717   0.097  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.750   4.092  -0.340  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.644   4.633   1.068  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.896   3.049   1.191  1.00  0.00           H  
HETATM   35  H4  UNL     1      11.834   3.548  -1.150  1.00  0.00           H  
HETATM   36  H5  UNL     1      12.529   3.585   0.469  1.00  0.00           H  
HETATM   37  H6  UNL     1      11.854   1.265   0.969  1.00  0.00           H  
HETATM   38  H7  UNL     1      12.935   1.413  -0.411  1.00  0.00           H  
HETATM   39  H8  UNL     1      11.001   0.978  -1.977  1.00  0.00           H  
HETATM   40  H9  UNL     1      11.234  -0.258  -0.684  1.00  0.00           H  
HETATM   41  H10 UNL     1       9.388   0.651   0.633  1.00  0.00           H  
HETATM   42  H11 UNL     1       9.049   1.916  -0.622  1.00  0.00           H  
HETATM   43  H12 UNL     1       9.066  -1.052  -1.023  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.793   0.202  -2.343  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.614  -0.628  -1.513  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.849   1.119  -1.017  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.434  -1.283   0.786  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.603   0.469   1.219  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.541  -0.449   2.052  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.217   0.887   0.875  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.842  -0.811  -0.900  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.628  -0.810   0.343  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.164  -2.561   0.010  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.186  -2.665   1.474  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.140  -3.207  -1.397  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.909  -4.510  -0.384  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.022  -4.302   1.266  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.475  -4.628  -0.432  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.925  -2.221  -0.667  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.225  -2.030   1.174  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.713  -3.660   1.734  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.231  -3.988  -0.011  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.291  -2.594   1.148  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.011  -1.388   1.613  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.903  -2.070  -1.286  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.491  -1.040  -0.838  1.00  0.00           H  
HETATM   67  H36 UNL     1      -0.844   0.691   0.018  1.00  0.00           H  
HETATM   68  H37 UNL     1      -1.224   0.263  -1.644  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.233  -1.043  -0.797  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.256   0.782  -0.694  1.00  0.00           H  
HETATM   71  H40 UNL     1      -2.748   0.625   1.707  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.657  -1.117   1.738  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.617  -0.388   2.704  1.00  0.00           H  
HETATM   74  H43 UNL     1      -4.960   0.822   1.414  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.582  -1.186   1.702  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.235  -2.255   1.388  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.178  -1.891  -0.917  1.00  0.00           H  
HETATM   78  H47 UNL     1      -6.814  -2.144  -0.383  1.00  0.00           H  
HETATM   79  H48 UNL     1      -5.604   0.623  -1.113  1.00  0.00           H  
HETATM   80  H49 UNL     1      -6.636  -0.411  -2.119  1.00  0.00           H  
HETATM   81  H50 UNL     1      -7.545   0.988   0.452  1.00  0.00           H  
HETATM   82  H51 UNL     1      -7.857   1.314  -1.273  1.00  0.00           H  
HETATM   83  H52 UNL     1      -8.556  -1.309   0.101  1.00  0.00           H  
HETATM   84  H53 UNL     1      -9.020  -0.826  -1.561  1.00  0.00           H  
HETATM   85  H54 UNL     1      -9.793   0.311   1.202  1.00  0.00           H  
HETATM   86  H55 UNL     1     -10.794  -0.752   0.202  1.00  0.00           H  
HETATM   87  H56 UNL     1     -11.302   1.159  -1.381  1.00  0.00           H  
HETATM   88  H57 UNL     1     -11.708   1.407   0.306  1.00  0.00           H  
HETATM   89  H58 UNL     1      -9.331   2.758  -1.034  1.00  0.00           H  
HETATM   90  H59 UNL     1      -9.859   2.996   0.670  1.00  0.00           H  
HETATM   91  H60 UNL     1     -10.671   4.722  -0.779  1.00  0.00           H  
HETATM   92  H61 UNL     1     -11.450   3.511  -1.831  1.00  0.00           H  
HETATM   93  H62 UNL     1     -12.084   3.489   1.141  1.00  0.00           H  
HETATM   94  H63 UNL     1     -12.899   4.676   0.023  1.00  0.00           H  
HETATM   95  H64 UNL     1     -13.071   2.914  -0.299  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   93   94   95
END

HMDB0030092
     RDKit          3D
Hentriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4168    3.6848    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670    3.1304   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    1.6682   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    0.8049   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    0.9264   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699   -0.0512   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.0668   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -0.2680    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.1603    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -1.0712    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -2.4855    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -3.5440   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -3.8339    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.7073    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.2472    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -2.0575    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.3452   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.1503   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1414   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.3200    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -0.2613    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179   -1.2136    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -1.3602   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -0.1425   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643    0.5007   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8336   -0.3914   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0632    0.1382    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7807    1.3230   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1642    2.6727   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1842    3.7388   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    3.7167    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497    4.0922   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    4.6333    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957    3.0494    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8338    3.5481   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288    3.5854    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    1.2646    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354    1.4130   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.9780   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -0.2583   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    0.6509    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488    1.9163   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664   -1.0520   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.2016   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   -0.6281   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    1.1193   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -1.2828    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.4688    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.4493    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    0.8873    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.8114   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.8103    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -2.5613    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -2.6647    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -3.2071   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -4.5104   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -4.3024    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.6280   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -2.2206   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -2.0300    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -3.6598    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -3.9883   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.5936    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.3881    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.0697   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.0397   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6914    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.2625   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.0428   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7820   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.6254    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.1173    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.3876    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.8223    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -1.1861    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.2550    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.8913   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -2.1441   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6228   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -0.4115   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.9877    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8565    1.3136   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5562   -1.3087    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -0.8258   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934    0.3113    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7937   -0.7518    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3016    1.1594   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7085    1.4069    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3315    2.7577   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8593    2.9956    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6708    4.7225   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4502    3.5106   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0835    3.4887    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8989    4.6762    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706    2.9135   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]29-CH3	ChEBI
Hentriacontan	ChEBI
N-Hentriacontane	ChEBI

Chemical Formula

C₃₁H₆₄

Average Molecular Weight

436.8399

Monoisotopic Molecular Weight

436.500802048

IUPAC Name

hentriacontane

Traditional Name

hentriacontane

CAS Registry Number

630-04-6

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

IUJAMGNYPWYUPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:5659 )
Hydrocarbons (LMFA11000573 )
an alkane (CPD-7937 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030092)
Cell membrane (HMDB: HMDB0030092)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030092)

Source

Endogenous

Endogenous (HMDB: HMDB0030092)

Plant

Exogenous

Food

Food (HMDB: HMDB0030092)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Leaf vegetable

Swamp cabbage (FooDB: FOOD00091)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)
Papaya (FooDB: FOOD00041)

Drupe

Peach (FooDB: FOOD00149)
Sweet cherry (FooDB: FOOD00145)

Berry

Common grape (FooDB: FOOD00204)
Black elderberry (FooDB: FOOD00166)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)
Saffron (FooDB: FOOD00063)

Oilseed crop

Sunflower (FooDB: FOOD00086)

Herb

Tarragon (FooDB: FOOD00019)
Linden (FooDB: FOOD00184)

Gourd

Watermelon (FooDB: FOOD00052)

Exogenous (HMDB: HMDB0030092)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0030092)

Industrial application

Personal care product

Cosmetic (HMDB: HMDB0030092)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Diuretic (HMDB: HMDB0030092)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67.9 °C	Not Available
Boiling Point	457.00 to 458.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.7e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	16.501 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2e-06 g/L	ALOGPS
logP	11.01	ALOGPS
logP	14.25	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	65.61 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	220.234	31661259
DarkChem	[M-H]-	221.574	31661259
DeepCCS	[M+H]+	213.518	30932474
DeepCCS	[M-H]-	210.967	30932474
DeepCCS	[M-2H]-	244.171	30932474
DeepCCS	[M+Na]+	219.861	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	238.1	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.9	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hentriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3130.1	Standard polar	33892256
Hentriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3135.5	Standard non polar	33892256
Hentriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3099.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized)	splash10-00dr-9400000000-0110d9d07cbae4ff1cba	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized)	splash10-00dr-9400000000-0110d9d07cbae4ff1cba	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9877000000-d212ea79de06006da97c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-e2e1b3c01c61d96faf79	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 10V, Positive-QTOF	splash10-000i-0000900000-9c9a5dada8c188239368	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 20V, Positive-QTOF	splash10-000i-6888900000-ae7041af8be073391673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 40V, Positive-QTOF	splash10-052f-8689000000-53058733d9f596c79c4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 10V, Negative-QTOF	splash10-000i-0000900000-212b65f9b9745ef447fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 20V, Negative-QTOF	splash10-000i-0000900000-76a2da826326b0928a33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 40V, Negative-QTOF	splash10-014u-4669500000-f666714c0cb703ae23e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 10V, Positive-QTOF	splash10-000i-2000900000-025f489cf7bd87ef5fdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 20V, Positive-QTOF	splash10-059i-9001300000-8f20c95e0fcf2e42fdaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 40V, Positive-QTOF	splash10-0a4l-9000000000-c23bf4669608ebce0090	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 10V, Negative-QTOF	splash10-000i-0000900000-0032af527bd01e0b5833	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 20V, Negative-QTOF	splash10-000i-0000900000-0032af527bd01e0b5833	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane 40V, Negative-QTOF	splash10-000i-3207900000-a44c1991b0ebf3c6e564	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Hentriacontane

METLIN ID

Not Available

PubChem Compound

12410

PDB ID

Not Available

ChEBI ID

5659

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1574511

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .

Showing metabocard for Hentriacontane (HMDB0030092)

MOL for HMDB0030092 (Hentriacontane)

3D MOL for HMDB0030092 (Hentriacontane)

3D SDF for HMDB0030092 (Hentriacontane)

3D-SDF for HMDB0030092 (Hentriacontane)

PDB for HMDB0030092 (Hentriacontane)

3D PDB for HMDB0030092 (Hentriacontane)

SMILES for HMDB0030092 (Hentriacontane)

INCHI for HMDB0030092 (Hentriacontane)

Structure for HMDB0030092 (Hentriacontane)

3D Structure for HMDB0030092 (Hentriacontane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra