Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:05:38 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034288

Secondary Accession Numbers

HMDB34288

Metabolite Identification

Common Name

Nonacosane

Description

Nonacosane, also known as CH3-[CH2]27-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. Nonacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, nonacosane is considered to be a hydrocarbon lipid molecule. Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60. Nonacosane has been identified within several essential oils. Nonacosane has been detected, but not quantified, in several different foods, such as peachs, ginkgo nuts, cauliflowers, arabica coffee, and lambsquarters. This could make nonacosane a potential biomarker for the consumption of these foods. Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma, and evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito). It can also be prepared synthetically. It has 1,590,507,121 constitutional isomers.

Structure

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


  Mrv1652309272007422D          

 29 28  0  0  0  0            999 V2000
 9998.4581 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7435 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0288 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3140 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5993 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8847 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1701 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4552 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7407 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0260 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3114 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5946 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8798 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1651 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4505 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1735 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8869 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6024 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3158 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0313 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7467 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4622 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1777 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.6065 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3219 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.0354 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7508 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.4663 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0034288
     RDKit          3D
Nonacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
  -11.5486    2.9316   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1000    1.5151    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    1.1475   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7701    2.0867   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    1.7651   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    0.3654   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.1208   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -1.2327   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.5730   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6651    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.6422   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.3101   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.0775    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.4631    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.8903    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -3.2660    2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.2903    1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.3407    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -2.3356    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -1.3732    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.0329    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.6129    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6445   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.4871    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    1.5495   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2157   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    0.1755   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507    0.9379   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    2.4278   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5548    3.0457    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8396    3.6324    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5948    3.0477   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7479    1.4775    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9219    0.8001    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166    1.2917   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6551    0.0876   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.9312    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0764    3.1514   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    1.9376   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    2.4760   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386   -0.3304   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231    0.2181    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.2485   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.9050   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -1.3139   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514   -2.0087   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -1.6415    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.6001   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -1.0151    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    0.3615    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.1715   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.6089   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2212   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.3621   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.5989    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.0233    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.2404    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.3547    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.9157    3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.1552    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -4.0218    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -3.5478    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -3.0548    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -4.3267    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.3174    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.6456    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -3.3275    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.9514    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -1.7324    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -1.4037    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    0.6328    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.1410    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.6631    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.0337    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    1.0989   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.4063   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    1.1007    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    2.5104    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    2.2105   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    2.0351   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.4684   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -0.2469    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130    0.5020   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147   -0.9242   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    0.6997   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5826   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055    2.8494   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.8813   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    2.8427   -1.9726 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
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END


  Mrv1652309272007422D          

 29 28  0  0  0  0            999 V2000
 9998.4581 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7435 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0288 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3140 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5993 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8847 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1701 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4552 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7407 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0260 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3114 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5946 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8798 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1651 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4505 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1735 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8869 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6024 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3158 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0313 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7467 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4622 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1777 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.6065 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3219 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.0354 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7508 9998.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.4663 9998.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034288

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

> <INCHI_KEY>
IGGUPRCHHJZPBS-UHFFFAOYSA-N

> <FORMULA>
C29H60

> <MOLECULAR_WEIGHT>
408.7867

> <EXACT_MASS>
408.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.272204877321386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane

> <ALOGPS_LOGP>
10.90

> <JCHEM_LOGP>
13.356217187666665

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
135.2312

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034288
     RDKit          3D
Nonacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
  -11.5486    2.9316   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1000    1.5151    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    1.1475   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7701    2.0867   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    1.7651   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    0.3654   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.1208   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -1.2327   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.5730   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6651    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.6422   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.3101   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.0775    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.4631    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.8903    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -3.2660    2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.2903    1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.3407    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -2.3356    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -1.3732    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.0329    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.6129    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6445   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.4871    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    1.5495   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2157   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    0.1755   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507    0.9379   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    2.4278   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5548    3.0457    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8396    3.6324    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5948    3.0477   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7479    1.4775    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9219    0.8001    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166    1.2917   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6551    0.0876   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.9312    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0764    3.1514   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    1.9376   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    2.4760   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386   -0.3304   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231    0.2181    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.2485   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.9050   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -1.3139   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514   -2.0087   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -1.6415    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.6001   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -1.0151    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    0.3615    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.1715   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.6089   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2212   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.3621   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.5989    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.0233    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.2404    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.3547    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.9157    3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.1552    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -4.0218    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -3.5478    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -3.0548    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -4.3267    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.3174    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.6456    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -3.3275    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.9514    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -1.7324    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -1.4037    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    0.6328    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.1410    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.6631    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.0337    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    1.0989   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.4063   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    1.1007    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    2.5104    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    2.2105   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    2.0351   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.4684   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -0.2469    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130    0.5020   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147   -0.9242   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    0.6997   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5826   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055    2.8494   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.8813   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    2.8427   -1.9726 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
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8663.7888663.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.4548664.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.1208663.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.7868664.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8658.4528663.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8657.1188664.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8655.7848663.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8654.4508664.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8653.1168663.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8651.7828664.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8650.4488663.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8649.1108664.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8647.7768663.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8646.4428664.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8645.1088663.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.1248664.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.4568663.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.7918664.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.1238663.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8670.4588664.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.7948663.395   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8673.1298664.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.4658663.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8675.8018664.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8677.1328663.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8678.4688664.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8679.7998663.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8681.1358664.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8682.4708663.395   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1   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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0034288
HETATM    1  C1  UNL     1     -11.549   2.932  -0.066  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.100   1.515   0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.908   1.147  -0.686  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.770   2.087  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.600   1.765  -1.290  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.098   0.365  -1.053  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.912   0.121  -1.950  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.310  -1.233  -1.817  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.796  -1.573  -0.458  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.719  -0.665   0.044  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.491  -0.642  -0.817  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.485   0.310  -0.210  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.081  -0.077   1.174  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.455  -1.463   1.137  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.033  -1.890   2.537  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.564  -3.266   2.443  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.766  -3.290   1.541  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.804  -2.341   2.099  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.060  -2.336   1.249  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.039  -1.373   1.872  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.537   0.033   1.948  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.212   0.613   0.598  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.411   0.644  -0.340  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.474   1.487   0.283  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.678   1.550  -0.658  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.276   0.216  -0.924  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.429   0.175  -1.860  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.651   0.938  -1.522  1.00  0.00           C  
HETATM   29  C29 UNL     1      10.522   2.428  -1.451  1.00  0.00           C  
HETATM   30  H1  UNL     1     -12.555   3.046   0.397  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.840   3.632   0.401  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.595   3.048  -1.171  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.748   1.478   1.263  1.00  0.00           H  
HETATM   34  H5  UNL     1     -11.922   0.800   0.001  1.00  0.00           H  
HETATM   35  H6  UNL     1     -10.217   1.292  -1.729  1.00  0.00           H  
HETATM   36  H7  UNL     1      -9.655   0.088  -0.507  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.465   1.931   0.667  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.076   3.151  -0.521  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.875   1.938  -2.354  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.772   2.476  -1.067  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.939  -0.330  -1.352  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.923   0.218   0.005  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.259   0.249  -2.996  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.148   0.905  -1.777  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.479  -1.314  -2.535  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.051  -2.009  -2.100  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.585  -1.641   0.317  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.359  -2.600  -0.528  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.425  -1.015   1.055  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.108   0.361   0.162  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.787  -0.172  -1.801  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.013  -1.609  -0.947  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.563   0.221  -0.853  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.802   1.362  -0.304  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.261   0.599   1.539  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.871  -0.023   1.924  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.139  -2.240   0.776  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.471  -1.355   0.540  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.938  -1.916   3.209  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.650  -1.155   3.008  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.197  -4.022   2.134  1.00  0.00           H  
HETATM   62  H33 UNL     1       0.866  -3.548   3.497  1.00  0.00           H  
HETATM   63  H34 UNL     1       1.517  -3.055   0.489  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.205  -4.327   1.583  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.356  -1.317   2.004  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.036  -2.646   3.117  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.508  -3.327   1.173  1.00  0.00           H  
HETATM   68  H39 UNL     1       3.840  -1.951   0.228  1.00  0.00           H  
HETATM   69  H40 UNL     1       5.186  -1.732   2.930  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.020  -1.404   1.369  1.00  0.00           H  
HETATM   71  H42 UNL     1       5.311   0.633   2.503  1.00  0.00           H  
HETATM   72  H43 UNL     1       3.623   0.141   2.567  1.00  0.00           H  
HETATM   73  H44 UNL     1       3.894   1.663   0.748  1.00  0.00           H  
HETATM   74  H45 UNL     1       3.376   0.034   0.183  1.00  0.00           H  
HETATM   75  H46 UNL     1       5.086   1.099  -1.277  1.00  0.00           H  
HETATM   76  H47 UNL     1       5.706  -0.406  -0.541  1.00  0.00           H  
HETATM   77  H48 UNL     1       6.829   1.101   1.268  1.00  0.00           H  
HETATM   78  H49 UNL     1       6.090   2.510   0.422  1.00  0.00           H  
HETATM   79  H50 UNL     1       8.430   2.210  -0.118  1.00  0.00           H  
HETATM   80  H51 UNL     1       7.412   2.035  -1.609  1.00  0.00           H  
HETATM   81  H52 UNL     1       7.486  -0.468  -1.336  1.00  0.00           H  
HETATM   82  H53 UNL     1       8.570  -0.247   0.061  1.00  0.00           H  
HETATM   83  H54 UNL     1       9.013   0.502  -2.871  1.00  0.00           H  
HETATM   84  H55 UNL     1       9.715  -0.924  -1.960  1.00  0.00           H  
HETATM   85  H56 UNL     1      11.466   0.700  -2.279  1.00  0.00           H  
HETATM   86  H57 UNL     1      11.091   0.583  -0.547  1.00  0.00           H  
HETATM   87  H58 UNL     1      10.605   2.849  -0.419  1.00  0.00           H  
HETATM   88  H59 UNL     1      11.456   2.881  -1.956  1.00  0.00           H  
HETATM   89  H60 UNL     1       9.633   2.843  -1.973  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   87   88   89
END

HMDB0034288
     RDKit          3D
Nonacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
  -11.5486    2.9316   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1000    1.5151    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    1.1475   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7701    2.0867   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    1.7651   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    0.3654   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.1208   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -1.2327   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.5730   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6651    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.6422   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.3101   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.0775    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.4631    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.8903    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -3.2660    2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.2903    1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.3407    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -2.3356    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -1.3732    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.0329    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.6129    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6445   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.4871    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    1.5495   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2157   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    0.1755   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507    0.9379   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    2.4278   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5548    3.0457    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8396    3.6324    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5948    3.0477   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7479    1.4775    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9219    0.8001    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166    1.2917   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6551    0.0876   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.9312    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0764    3.1514   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    1.9376   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    2.4760   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386   -0.3304   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231    0.2181    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.2485   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.9050   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -1.3139   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514   -2.0087   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -1.6415    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.6001   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -1.0151    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    0.3615    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.1715   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.6089   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.2212   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.3621   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.5989    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.0233    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.2404    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.3547    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.9157    3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.1552    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -4.0218    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -3.5478    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -3.0548    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -4.3267    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.3174    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.6456    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -3.3275    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.9514    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -1.7324    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -1.4037    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    0.6328    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.1410    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.6631    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.0337    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    1.0989   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.4063   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    1.1007    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    2.5104    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    2.2105   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    2.0351   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.4684   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -0.2469    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130    0.5020   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147   -0.9242   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    0.6997   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5826   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6055    2.8494   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.8813   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    2.8427   -1.9726 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
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]27-CH3	ChEBI
N-Nonacosane	ChEBI

Chemical Formula

C₂₉H₆₀

Average Molecular Weight

408.7867

Monoisotopic Molecular Weight

408.46950192

IUPAC Name

nonacosane

Traditional Name

nonacosane

CAS Registry Number

630-03-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI Key

IGGUPRCHHJZPBS-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:7613 )
Hydrocarbons (C08384 )
Hydrocarbons (LMFA11000005 )
an alkane (CPD-7940 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034288)

Garden tomato (var.) (FooDB: FOOD00173)
Avocado (FooDB: FOOD00130)

Brassica

Brassicas (FooDB: FOOD00857)

Leaf vegetable

Lambsquarters (FooDB: FOOD00394)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Nut

Common hazelnut (FooDB: FOOD00062)

Fruit

Berry

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

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

Drupe

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

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Cardamom (FooDB: FOOD00074)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Process

Not Available

Role

Biological role

anti mutagenic (HMDB: HMDB0034288)
antiviral agent (HMDB: HMDB0034288)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0034288)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64 °C	Not Available
Boiling Point	440.00 to 441.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.8e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	15.482 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.4e-06 g/L	ALOGPS
logP	10.9	ALOGPS
logP	13.36	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	26	ChemAxon
Refractivity	135.23 m³·mol⁻¹	ChemAxon
Polarizability	61.27 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]+	212.272	31661259
DarkChem	[M-H]-	213.056	31661259
DeepCCS	[M+H]+	206.891	30932474
DeepCCS	[M-H]-	204.341	30932474
DeepCCS	[M-2H]-	237.762	30932474
DeepCCS	[M+Na]+	213.234	30932474
AllCCS	[M+H]+	232.3	32859911
AllCCS	[M+H-H2O]+	230.4	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	214.0	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	2922.8	Standard polar	33892256
Nonacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	2927.9	Standard non polar	33892256
Nonacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	2900.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-802f5c3606ff42f87e67	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonacosane EI-B (Non-derivatized)	splash10-0abl-9100000000-1d9663244f481f209c4f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-802f5c3606ff42f87e67	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9765000000-eabfec39a3cefdeb44b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9210000000-c7a4e1835b5facb50f09	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 - Nonacosane 10V, Positive-QTOF	splash10-0a4i-0000900000-194ed55ed1b4567e0c4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 20V, Positive-QTOF	splash10-0a4i-6887900000-f6c1772edf4b6e78ec55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 40V, Positive-QTOF	splash10-052f-8697000000-4782523d2cad195511bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 10V, Negative-QTOF	splash10-0a4i-0000900000-e655edc0256e910faaeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 20V, Negative-QTOF	splash10-0a4i-0000900000-d057fa4da4b4fa723f60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 40V, Negative-QTOF	splash10-052f-5579200000-80a13dee560b6a9bb323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 10V, Positive-QTOF	splash10-0a4i-2000900000-41ee98c5f2e66eb90fee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 20V, Positive-QTOF	splash10-0a4i-9001300000-d8951b797f88adaf2ecb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-fecc60745d655f51bce6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 10V, Negative-QTOF	splash10-0a4i-0000900000-966c20cc8a99f1ef091d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 20V, Negative-QTOF	splash10-0a4i-0000900000-966c20cc8a99f1ef091d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosane 40V, Negative-QTOF	splash10-0a4i-2319800000-bd258a41c352bb244127	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonacosane

METLIN ID

Not Available

PubChem Compound

12409

PDB ID

Not Available

ChEBI ID

7613

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1269621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nonacosane (HMDB0034288)

MOL for HMDB0034288 (Nonacosane)

3D MOL for HMDB0034288 (Nonacosane)

3D SDF for HMDB0034288 (Nonacosane)

3D-SDF for HMDB0034288 (Nonacosane)

PDB for HMDB0034288 (Nonacosane)

3D PDB for HMDB0034288 (Nonacosane)

SMILES for HMDB0034288 (Nonacosane)

INCHI for HMDB0034288 (Nonacosane)

Structure for HMDB0034288 (Nonacosane)

3D Structure for HMDB0034288 (Nonacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra