NP-MRD: Showing NP-Card for Heptacosane (NP0044906)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-10 18:46:10 UTC

Updated at

2022-03-10 22:21:07 UTC

NP-MRD ID

NP0044906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heptacosane

Description

Heptacosane, also known as CH3-[CH2]25-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 consist entirely of hydrogen atoms and saturated carbon atoms. Thus, heptacosane is a hydrocarbon lipid molecule, is very hydrophobic, practically insoluble in water, and relatively neutral. Heptacosane has been detected in avocado, sunflowers, peachs, sweet cherries, and wild carrots. This could make heptacosane a potential biomarker for the consumption of these foods. Heptacosane as a volatile oil component found in the essential oils from plants such as cannabis (PMID: 6991645 ) And L. Orientalis (PMID: 24708513 ). It is also found in cannabis smoke and is volatilized during the combustion of cannabis (https://Doi.Org/10.1007/978-1-59259-947-9_2). Heptacosane, in addition to other flavonoids, alkaloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis¬¨‚Ä†and Bacillus subtilis http://Www.Phytojournal.Com/archives/?Year=2016&vol=5&issue=5&part=F&ArticleId=985

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202018592D          

 27 26  0  0  0  0            999 V2000
   29.1394   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
M  END

     RDKit          3D

 83 82  0  0  0  0  0  0  0  0999 V2000
   -9.8976    0.0172    3.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4276   -0.9604    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2963   -1.7376    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -0.7412    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2536   -1.5445    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073   -0.6617   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.1256   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    1.0901   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    0.7279   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.2097   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.0726   -2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.6108   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.9298   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.2965   -3.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    1.3875   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.9238   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    2.0179   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.6189    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    1.2331   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    0.8257    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    1.8802    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.5723    2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866    1.2598    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422    0.1026    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -1.2333    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -2.3473    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -2.3257    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9827   -0.3191    3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6748    0.2442    4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6323    0.9586    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1586   -1.6527    2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9707   -0.4587    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7106   -2.4335    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7040   -2.2949    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9491   -0.0791    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9726   -0.2272    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -2.2785   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043   -2.0577    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -0.0669    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284   -1.4403   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.6915   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -0.5766   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    1.7415   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.9000   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.6356   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.0209   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.9954   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.6871   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.8374   -3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.8756   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.5426   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.1295   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.6703   -3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.4294   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.0840   -4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.6894   -4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    2.2510   -3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.7492   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.5596   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.0562   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    2.9051   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    2.3009   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    2.5325    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.7684    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    2.1280   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.3846   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    0.4125    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -0.0376    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    2.8113    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    2.2523    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    0.7976    3.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    2.5014    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9447    1.1065    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    2.1575    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050    0.0046    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    0.1733    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -1.2099    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.4208    3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728   -3.2875    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -2.1725    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4632   -1.5929    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367   -1.9551    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -3.3576    0.8413 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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
M  END


  Mrv1652303202018592D          

 27 26  0  0  0  0            999 V2000
   29.1394   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
M  END
> <DATABASE_ID>
NP0044906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

> <INCHI_KEY>
BJQWYEJQWHSSCJ-UHFFFAOYSA-N

> <FORMULA>
C27H56

> <MOLECULAR_WEIGHT>
380.7335

> <EXACT_MASS>
380.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96297433919602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
12.467079857666665

> <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>
126.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane

> <JCHEM_VEBER_RULE>
0

$$$$

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      54.394 -16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.060 -16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.726 -16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.393 -16.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.059 -16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.725 -16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.392 -16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.058 -16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.724 -16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.391 -16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.057 -16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.723 -16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.389 -16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.056 -16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.722 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.388 -16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.055 -16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.721 -16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.387 -16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.054 -16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.720 -16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.386 -16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.727 -16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.061 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.395 -16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.728 -16.004   0.000  0.00  0.00           C+0
HETATM   27  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                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]25-CH3	ChEBI
N-Heptacosane	ChEBI

Chemical Formula

C₂₇H₅₆

Average Mass

380.7335 Da

Monoisotopic Mass

380.43820 Da

IUPAC Name

heptacosane

Traditional Name

heptacosane

CAS Registry Number

593-49-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChI Key

BJQWYEJQWHSSCJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abutilon indicum	LOTUS Database	35616633
Achillea abrotanoides	LOTUS Database	35616633
Allium ampeloprasum	LOTUS Database	35616633
Alnus viridis	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Arabidopsis thaliana	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Averrhoa carambola	Plant	KNApSAcK
Betula pubescens	LOTUS Database	35616633
Blatta orientalis	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cassia javanica	Plant	KNApSAcK
Cestrum nocturnum	LOTUS Database	35616633
Chaerophyllum aksekiense	LOTUS Database	35616633
Chaerophyllum bulbosum	LOTUS Database	35616633
Chrysanthemum coronarium	LOTUS Database	35616633
Cistus creticus	Plant	KNApSAcK
Cistus ladanifer	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Convolvulus arvensis	LOTUS Database	35616633
Cryptotermes brevis	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dactylanthus taylorii	LOTUS Database	35616633
Daphne odora	LOTUS Database	35616633
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Digitalis purpurea	LOTUS Database	35616633
Dracaena mannii	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Eclipta alba	LOTUS Database	35616633
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Erica manipuliflora	LOTUS Database	35616633
Espeletia semiglobulata	LOTUS Database	35616633
Euphorbia lactiflua	LOTUS Database	35616633
Euphorbia piscatoria	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Festuca rubra	LOTUS Database	35616633
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glehnia littoralis	LOTUS Database	35616633
Gliricidia sepium	LOTUS Database	35616633
Habrobracon hebetor	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hypericum maculatum	LOTUS Database	35616633
Lilium tenuifolium	LOTUS Database	35616633
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Nauclea diderrichii	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Ozothamnus argophyllus	LOTUS Database	35616633
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plantago ovata	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Populus alba	LOTUS Database	35616633
Populus tremula	LOTUS Database	35616633
Primula halleri	Plant	KNApSAcK
Proiphys amboinensis	LOTUS Database	35616633
Prunus avium	FooDB	KNAPSACK
Prunus laurocerasus	LOTUS Database	35616633
Prunus persica	FooDB	KNAPSACK
Quercus glauca	Plant	KNApSAcK
Quercus myrsenaefolia	Plant	KNApSAcK
Quercus salicina	LOTUS Database	35616633
Quercus stenophylla Makino.	Plant	KNApSAcK
Rhynchosia minima	Plant	KNApSAcK
Rosa gallica	LOTUS Database	35616633
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia przewalskii	LOTUS Database	35616633
Salvia syriaca	LOTUS Database	35616633
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Saussurea involucrata	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633
Sesbania grandiflora	LOTUS Database	35616633
Sinapis alba	FooDB	KNAPSACK
Solanum tuberosum	Plant	KNApSAcK
Strobilanthes crispus	Plant	KNApSAcK
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tilia tomentosa	LOTUS Database	35616633
Tipuana tipu	Plant	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Vanilla x tahitensis	LOTUS Database	35616633
Veronica spicata	Plant	KNApSAcK
Viburnum prunifolium	LOTUS Database	35616633
Zinnia elegans	LOTUS Database	35616633

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:32941 )
Hydrocarbons (LMFA11000574 )
an alkane (CPD-7939 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.74	ALOGPS
logP	12.47	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	24	ChemAxon
Refractivity	126.03 m³·mol⁻¹	ChemAxon
Polarizability	56.96 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001817

KNApSAcK ID

C00030471

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

11636

PDB ID

Not Available

ChEBI ID

32941

Good Scents ID

Not Available

References

General References

Mukherjee A, Sarkar N, Barik A: Alkanes in flower surface waxes of Momordica cochinchinensis influence attraction to Aulacophora foveicollis Lucas (Coleoptera: Chrysomelidae). Neotrop Entomol. 2013 Aug;42(4):366-71. doi: 10.1007/s13744-013-0137-1. Epub 2013 May 3. [PubMed:23949856 ]
Ertas A, Goren AC, Boga M, Yesil Y, Kolak U: Essential oil compositions and anticholinesterase activities of two edible plants Tragopogon latifolius var. angustifolius and Lycopsis orientalis. Nat Prod Res. 2014;28(17):1405-8. doi: 10.1080/14786419.2014.905558. Epub 2014 Apr 7. [PubMed:24708513 ]
Peschel S, Franke R, Schreiber L, Knoche M: Composition of the cuticle of developing sweet cherry fruit. Phytochemistry. 2007 Apr;68(7):1017-25. doi: 10.1016/j.phytochem.2007.01.008. Epub 2007 Feb 27. [PubMed:17328933 ]

Showing NP-Card for Heptacosane (NP0044906)

MOL for NP0044906 (Heptacosane)

3D MOL for NP0044906 (Heptacosane)

3D SDF for NP0044906 (Heptacosane)

3D-SDF for NP0044906 (Heptacosane)

PDB for NP0044906 (Heptacosane)

3D PDB for NP0044906 (Heptacosane)

SMILES for NP0044906 (Heptacosane)

INCHI for NP0044906 (Heptacosane)

Structure for NP0044906 (Heptacosane)

3D Structure for NP0044906 (Heptacosane)