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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:14 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061868

Secondary Accession Numbers

HMDB61868

Metabolite Identification

Common Name

Octacosane

Description

Octacosane, also known as CH3-[CH2]26-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. Octacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, octacosane is considered to be a hydrocarbon lipid molecule. Octacosane has been detected, but not quantified, in several different foods, such as peachs, coconuts, apples, sweet cherries, and lindens. This could make octacosane a potential biomarker for the consumption of these foods. A straight-chain alkane containing 28 carbon atoms.

Structure

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


  Mrv1652303202019022D          

 28 27  0  0  0  0            999 V2000
   28.4249   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.9862    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
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0061868
     RDKit          3D
Octacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   10.1806   -0.2831    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -1.0877    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2913   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    0.4635   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -0.1694   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -0.8489   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.4322   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.1188   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.2132    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.0456    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.5718   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    0.5346   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.4318    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.7603    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.0839    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    1.0773    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.3138    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.2937   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    0.5075   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.4871   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    2.5833   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    2.3671    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.6652    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    0.2580    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3700   -0.4066    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2366   -1.8324    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5680   -2.5445    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9270   -2.5191    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -1.0207    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    0.2545    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    0.3927    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367   -1.3940    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -2.0433    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048    0.3805   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506   -0.9908   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.0841   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    1.3372   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.6537   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -0.8590   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -0.0961   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -1.6625   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2085   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.6733   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -2.9036   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -2.5720   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.8964    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.8238    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    0.5616    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.6297   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.3072    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.1003   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0765   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.1435   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.9196    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.2467   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.0141    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.5173    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.7976    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.2979    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.6323   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.8377    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1207    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.4574   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.0665    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.7700   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.2352   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.0296    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    0.9750   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    2.0205   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    3.2728   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7991    3.2892   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.7813    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    3.3382    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    1.7619    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    2.2737    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    0.1703   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -0.3150    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1525    0.1246    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -0.4317    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.8815   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4241   -2.3675    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3175   -1.9921   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5291   -3.5771   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -3.4263    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0000   -2.6721    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4656   -1.5872    2.0206 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
 10 11  1  0
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 12 13  1  0
 13 14  1  0
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
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 22 72  1  0
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 26 80  1  0
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 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
M  END


  Mrv1652303202019022D          

 28 27  0  0  0  0            999 V2000
   28.4249   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.9862    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
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 17 18  1  0  0  0  0
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  1 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
ZYURHZPYMFLWSH-UHFFFAOYSA-N

> <FORMULA>
C28H58

> <MOLECULAR_WEIGHT>
394.7601

> <EXACT_MASS>
394.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.113857919567096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
12.911648522666667

> <ALOGPS_LOGS>
-7.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061868
     RDKit          3D
Octacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   10.1806   -0.2831    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -1.0877    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2913   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    0.4635   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -0.1694   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -0.8489   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.4322   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.1188   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.2132    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.0456    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.5718   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    0.5346   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.4318    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.7603    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.0839    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    1.0773    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.3138    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.2937   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    0.5075   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.4871   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    2.5833   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    2.3671    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.6652    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    0.2580    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3700   -0.4066    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2366   -1.8324    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5680   -2.5445    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9270   -2.5191    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -1.0207    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    0.2545    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    0.3927    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367   -1.3940    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -2.0433    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048    0.3805   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506   -0.9908   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.0841   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    1.3372   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.6537   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -0.8590   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -0.0961   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -1.6625   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2085   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.6733   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -2.9036   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -2.5720   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.8964    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.8238    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    0.5616    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.6297   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.3072    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.1003   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0765   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.1435   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.9196    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.2467   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.0141    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.5173    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.7976    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.2979    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.6323   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.8377    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1207    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.4574   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.0665    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.7700   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.2352   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.0296    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    0.9750   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    2.0205   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    3.2728   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7991    3.2892   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.7813    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    3.3382    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    1.7619    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    2.2737    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    0.1703   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -0.3150    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1525    0.1246    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -0.4317    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.8815   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4241   -2.3675    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3175   -1.9921   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5291   -3.5771   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -3.4263    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0000   -2.6721    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4656   -1.5872    2.0206 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  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      53.060 -16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      51.726 -16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.393 -16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.059 -16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.725 -16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.392 -16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.058 -16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.724 -16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.391 -16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.057 -16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723 -16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.389 -16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.056 -16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.722 -16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.388 -16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.055 -16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.721 -16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.387 -16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.054 -16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.720 -16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.386 -16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.053 -16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      54.394 -16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.727 -16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.061 -16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      58.395 -16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      59.728 -16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      61.062 -16.774   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
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                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0061868
HETATM    1  C1  UNL     1      10.181  -0.283   1.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.648  -1.088   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.786  -0.291  -1.070  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.658   0.464  -1.605  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.401  -0.169  -2.048  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.637  -0.849  -0.980  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.325  -1.432  -1.534  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.564  -2.119  -0.431  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.203  -1.213   0.696  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.337  -0.046   0.288  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.064  -0.572  -0.297  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.126   0.535  -0.733  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.720   1.432   0.379  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.002   0.760   1.507  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.274   0.084   1.106  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.251   1.077   0.513  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.495   0.314   0.139  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.475   1.294  -0.455  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.722   0.507  -0.826  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.706   1.487  -1.423  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.114   2.583  -0.535  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.719   2.367   0.769  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.011   1.665   0.864  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.990   0.258   0.413  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.370  -0.407   0.603  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.237  -1.832   0.116  1.00  0.00           C  
HETATM   27  C27 UNL     1     -10.568  -2.545   0.277  1.00  0.00           C  
HETATM   28  C28 UNL     1     -10.927  -2.519   1.744  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.960  -1.021   2.185  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.256   0.255   1.150  1.00  0.00           H  
HETATM   31  H3  UNL     1      11.014   0.393   1.649  1.00  0.00           H  
HETATM   32  H4  UNL     1      11.737  -1.394   0.486  1.00  0.00           H  
HETATM   33  H5  UNL     1      10.155  -2.043   0.141  1.00  0.00           H  
HETATM   34  H6  UNL     1      11.705   0.380  -0.954  1.00  0.00           H  
HETATM   35  H7  UNL     1      11.151  -0.991  -1.896  1.00  0.00           H  
HETATM   36  H8  UNL     1      10.057   1.084  -2.495  1.00  0.00           H  
HETATM   37  H9  UNL     1       9.402   1.337  -0.890  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.783   0.654  -2.544  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.632  -0.859  -2.913  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.326  -0.096  -0.231  1.00  0.00           H  
HETATM   41  H13 UNL     1       8.166  -1.662  -0.516  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.622  -2.208  -2.269  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.742  -0.673  -2.069  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.235  -2.904  -0.015  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.665  -2.572  -0.850  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.073  -0.896   1.307  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.569  -1.824   1.404  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.179   0.562   1.200  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.881   0.630  -0.424  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.616  -1.307   0.364  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.338  -1.100  -1.255  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.290   0.077  -1.285  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.692   1.144  -1.470  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.629   1.920   0.785  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.080   2.247  -0.017  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.655   0.014   2.007  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.748   1.517   2.278  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.129  -0.798   0.452  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.749  -0.298   2.035  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.839   1.632  -0.338  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.453   1.838   1.311  1.00  0.00           H  
HETATM   62  H34 UNL     1      -2.927  -0.121   1.060  1.00  0.00           H  
HETATM   63  H35 UNL     1      -2.204  -0.457  -0.586  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.693   2.067   0.301  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.027   1.770  -1.328  1.00  0.00           H  
HETATM   66  H38 UNL     1      -4.442  -0.235  -1.585  1.00  0.00           H  
HETATM   67  H39 UNL     1      -5.139  -0.030   0.047  1.00  0.00           H  
HETATM   68  H40 UNL     1      -6.414   0.975  -2.044  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.029   2.020  -2.237  1.00  0.00           H  
HETATM   70  H42 UNL     1      -5.204   3.273  -0.364  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.799   3.289  -1.138  1.00  0.00           H  
HETATM   72  H44 UNL     1      -5.937   1.781   1.395  1.00  0.00           H  
HETATM   73  H45 UNL     1      -6.766   3.338   1.370  1.00  0.00           H  
HETATM   74  H46 UNL     1      -8.453   1.762   1.908  1.00  0.00           H  
HETATM   75  H47 UNL     1      -8.751   2.274   0.236  1.00  0.00           H  
HETATM   76  H48 UNL     1      -7.808   0.170  -0.655  1.00  0.00           H  
HETATM   77  H49 UNL     1      -7.299  -0.315   1.050  1.00  0.00           H  
HETATM   78  H50 UNL     1     -10.153   0.125   0.056  1.00  0.00           H  
HETATM   79  H51 UNL     1      -9.646  -0.432   1.673  1.00  0.00           H  
HETATM   80  H52 UNL     1      -8.989  -1.881  -0.963  1.00  0.00           H  
HETATM   81  H53 UNL     1      -8.424  -2.368   0.644  1.00  0.00           H  
HETATM   82  H54 UNL     1     -11.317  -1.992  -0.333  1.00  0.00           H  
HETATM   83  H55 UNL     1     -10.529  -3.577  -0.121  1.00  0.00           H  
HETATM   84  H56 UNL     1     -11.567  -3.426   1.933  1.00  0.00           H  
HETATM   85  H57 UNL     1     -10.000  -2.672   2.332  1.00  0.00           H  
HETATM   86  H58 UNL     1     -11.466  -1.587   2.021  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   84   85   86
END

HMDB0061868
     RDKit          3D
Octacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   10.1806   -0.2831    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -1.0877    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2913   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    0.4635   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -0.1694   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -0.8489   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.4322   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.1188   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.2132    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.0456    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.5718   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    0.5346   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.4318    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.7603    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.0839    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    1.0773    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.3138    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.2937   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    0.5075   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.4871   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    2.5833   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    2.3671    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.6652    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    0.2580    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3700   -0.4066    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2366   -1.8324    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5680   -2.5445    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9270   -2.5191    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -1.0207    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    0.2545    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    0.3927    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367   -1.3940    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -2.0433    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048    0.3805   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506   -0.9908   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.0841   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    1.3372   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.6537   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -0.8590   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -0.0961   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -1.6625   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2085   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.6733   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -2.9036   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -2.5720   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.8964    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.8238    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    0.5616    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.6297   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.3072    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.1003   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0765   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.1435   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.9196    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.2467   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.0141    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.5173    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.7976    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.2979    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.6323   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.8377    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1207    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.4574   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.0665    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.7700   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -0.2352   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.0296    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    0.9750   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    2.0205   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    3.2728   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7991    3.2892   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.7813    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    3.3382    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    1.7619    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    2.2737    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    0.1703   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -0.3150    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1525    0.1246    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -0.4317    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.8815   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4241   -2.3675    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3175   -1.9921   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5291   -3.5771   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -3.4263    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0000   -2.6721    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4656   -1.5872    2.0206 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]26-CH3	ChEBI
N-Octacosane	ChEBI

Chemical Formula

C₂₈H₅₈

Average Molecular Weight

394.7601

Monoisotopic Molecular Weight

394.453851856

IUPAC Name

octacosane

Traditional Name

octacosane

CAS Registry Number

630-02-4

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

ZYURHZPYMFLWSH-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:32943 )
Hydrocarbons (LMFA11000580 )
an alkane (CPD-9765 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.1e-06 g/L	ALOGPS
logP	10.83	ALOGPS
logP	12.91	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	25	ChemAxon
Refractivity	130.63 m³·mol⁻¹	ChemAxon
Polarizability	59.11 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]+	208.213	31661259
DarkChem	[M-H]-	209.347	31661259
DeepCCS	[M+H]+	202.709	30932474
DeepCCS	[M-H]-	200.21	30932474
DeepCCS	[M-2H]-	233.792	30932474
DeepCCS	[M+Na]+	209.144	30932474
AllCCS	[M+H]+	228.3	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	230.1	32859911
AllCCS	[M+Na]+	230.6	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	2817.7	Standard polar	33892256
Octacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	2824.1	Standard non polar	33892256
Octacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	2800.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-6f834d3fb913909599bc	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octacosane EI-B (Non-derivatized)	splash10-0abc-9200000000-7294b41f42fa63d08323	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octacosane EI-B (Non-derivatized)	splash10-0abc-9100000000-d9a900e46caef0fb3acc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9764000000-438f44ef85b0cfff7fd1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9200000000-4209a38827bd85c5744f	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 - Octacosane 10V, Positive-QTOF	splash10-0002-0009000000-d54cf1f89ae1c31e6a80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 20V, Positive-QTOF	splash10-0002-3459000000-1d38737926e6c162f75e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 40V, Positive-QTOF	splash10-052f-8696000000-e45d060ebbeab0d3c4a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 10V, Negative-QTOF	splash10-0006-0009000000-41372297cfac9ef7bf7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 20V, Negative-QTOF	splash10-0006-0009000000-a35742fc1110ca3a7807	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 40V, Negative-QTOF	splash10-002f-4469000000-6cb1b47c0fde58d55c47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 10V, Positive-QTOF	splash10-0002-2009000000-4a8107700fbae0a290cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 20V, Positive-QTOF	splash10-0aba-9005000000-cadf046241e616a37d4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-2f403909e1872883b5dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 10V, Negative-QTOF	splash10-0006-0009000000-90c133ef812b4a55344b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 20V, Negative-QTOF	splash10-0006-0009000000-90c133ef812b4a55344b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosane 40V, Negative-QTOF	splash10-0006-1119000000-46ab150a3917b6fb0fd2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001869

KNApSAcK ID

C00034614

Chemspider ID

11902

KEGG Compound ID

Not Available

BioCyc ID

CPD-9765

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12408

PDB ID

Not Available

ChEBI ID

32943

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

Ratchik EM, Viswanathan V: GLC determination of saccharin in pharmaceutical products. J Pharm Sci. 1975 Jan;64(1):133-5. [PubMed:1133688 ]
Xu Y, Wei L: [Chemical constituents of Astragalus chinensis L]. Zhongguo Zhong Yao Za Zhi. 1995 May;20(5):296-7, 320. [PubMed:7492362 ]
Radwan SS, Sorkhoh NA, Felzmann H, El-Desouky AF: Uptake and utilization of n-octacosane and n-nonacosane by Arthrobacter nicotianae KCC B35. J Appl Bacteriol. 1996 Apr;80(4):370-4. [PubMed:8849639 ]
Wei J, Zuo Q, Zhu Y: [Chemical constituents of seeds of Camellia sinensis var. assamica]. Zhongguo Zhong Yao Za Zhi. 1997 Apr;22(4):228-30, 254. [PubMed:10743215 ]
Rajkumar S, Jebanesan A: Mosquitocidal activities of octacosane from Moschosma polystachyum Linn (lamiaceae). J Ethnopharmacol. 2004 Jan;90(1):87-9. [PubMed:14698514 ]
Heitsch AT, Fanfair DD, Tuan HY, Korgel BA: Solution-liquid-solid (SLS) growth of silicon nanowires. J Am Chem Soc. 2008 Apr 23;130(16):5436-7. doi: 10.1021/ja8011353. Epub 2008 Mar 29. [PubMed:18373344 ]
Rivera A, Rios-Motta J, Dusek M, Jarosova M: Unexpected conformational consequences of weak hydrogen bonds on 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosane monohydrate. Acta Crystallogr C. 2010 Apr;66(Pt 4):o222-4. doi: 10.1107/S0108270110010413. Epub 2010 Mar 27. [PubMed:20354316 ]
San-Miguel MA, Rodger PM: Templates for wax deposition? Phys Chem Chem Phys. 2010 Apr 21;12(15):3887-94. doi: 10.1039/b920945j. Epub 2010 Feb 24. [PubMed:20358083 ]
Wikipedia [Link]

Showing metabocard for Octacosane (HMDB0061868)

MOL for HMDB0061868 (Octacosane)

3D MOL for HMDB0061868 (Octacosane)

3D SDF for HMDB0061868 (Octacosane)

3D-SDF for HMDB0061868 (Octacosane)

PDB for HMDB0061868 (Octacosane)

3D PDB for HMDB0061868 (Octacosane)

SMILES for HMDB0061868 (Octacosane)

INCHI for HMDB0061868 (Octacosane)

Structure for HMDB0061868 (Octacosane)

3D Structure for HMDB0061868 (Octacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra