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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:14:18 UTC

Update Date

2021-09-23 06:14:19 UTC

HMDB ID

HMDB0302068

Secondary Accession Numbers

None

Metabolite 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, in addition to other flavonoids, alkaloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis http://www.phytojournal.com/archives/?year=2016&vol=5&issue=5&part=F&ArticleId=985

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0302068
     RDKit          3D
Heptacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1631    3.3173   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.3752   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    1.0212   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214    0.2985   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    0.1666   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280   -0.5170   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.0914   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.0572    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.3025    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.6837    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.0582    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -3.1490    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -3.5750    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -2.5752    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.0331    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.9779    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.5790   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.5762   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.0001   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0611    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323   -0.5736    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    0.2376    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    1.5219   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1228    2.2461   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0117    1.4318   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.1043   -2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795    2.3456   -3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    3.0670    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    3.2118   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625    4.3514   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    2.3805   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.8328   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024    1.1440   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    0.4290   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    0.8710    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217   -0.7141   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -0.3930   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.1750   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.6421   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.6320   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.9124   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.7780   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -0.9205    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.8387    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.3051    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.2556    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.5140    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.3389    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.4250    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -2.0750    3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -4.0983    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -2.8562    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -4.1036    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -4.4347    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.8674   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -3.1997   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -2.8585    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.5609    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.6979    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.1063    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.4498   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.9542   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    0.2750   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.1067   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    0.8546   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.4401    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.6777   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.8330    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0036    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483   -1.4837    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -0.4475   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7176    0.4714    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    2.1278    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    1.3578   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102    2.4040    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    3.2454   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    1.9848   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995    0.4975   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202    0.5862   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847    0.3754   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    2.0275   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537    2.9279   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0140    2.9284   -3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 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
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  1 23  1  0  0  0  0
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 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>
HMDB0302068

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0302068
     RDKit          3D
Heptacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1631    3.3173   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.3752   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    1.0212   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214    0.2985   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    0.1666   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280   -0.5170   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.0914   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.0572    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.3025    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.6837    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.0582    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -3.1490    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -3.5750    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -2.5752    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.0331    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.9779    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.5790   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.5762   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.0001   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0611    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323   -0.5736    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    0.2376    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    1.5219   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1228    2.2461   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0117    1.4318   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.1043   -2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795    2.3456   -3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    3.0670    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    3.2118   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625    4.3514   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    2.3805   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.8328   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024    1.1440   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    0.4290   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    0.8710    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217   -0.7141   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -0.3930   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.1750   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.6421   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.6320   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.9124   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.7780   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -0.9205    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.8387    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.3051    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.2556    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.5140    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.3389    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.4250    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -2.0750    3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -4.0983    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -2.8562    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -4.1036    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -4.4347    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.8674   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -3.1997   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -2.8585    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.5609    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.6979    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.1063    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.4498   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.9542   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    0.2750   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.1067   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    0.8546   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.4401    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.6777   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.8330    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0036    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483   -1.4837    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -0.4475   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7176    0.4714    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    2.1278    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    1.3578   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102    2.4040    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    3.2454   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    1.9848   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995    0.4975   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202    0.5862   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847    0.3754   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    2.0275   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537    2.9279   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0140    2.9284   -3.3932 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

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

COMPND    HMDB0302068
HETATM    1  C1  UNL     1       8.163   3.317  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.682   2.375  -1.484  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.023   1.021  -0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.821   0.299  -0.322  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.796   0.167  -1.362  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.528  -0.517  -1.135  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.507  -0.091  -0.181  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.935  -0.057   1.229  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.817   0.302   2.192  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.660  -0.684   2.136  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.072  -2.058   2.474  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.076  -3.149   2.470  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.412  -3.575   1.232  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.591  -2.575   0.479  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.468  -2.033   1.385  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.353  -0.978   0.707  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.042  -1.579  -0.472  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.902  -0.576  -1.172  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.957   0.000  -0.274  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.859  -1.061   0.265  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.932  -0.574   1.135  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.060   0.238   0.648  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.793   1.522  -0.031  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.123   2.246  -0.293  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.012   1.432  -1.157  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.403   1.104  -2.512  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.080   2.346  -3.290  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.675   3.067   0.523  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.081   3.212  -0.234  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.363   4.351  -0.774  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.092   2.380  -2.418  1.00  0.00           H  
HETATM   32  H5  UNL     1       9.675   2.833  -1.798  1.00  0.00           H  
HETATM   33  H6  UNL     1       9.802   1.144  -0.179  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.441   0.429  -1.799  1.00  0.00           H  
HETATM   35  H8  UNL     1       7.632   0.871   0.572  1.00  0.00           H  
HETATM   36  H9  UNL     1       8.222  -0.714  -0.090  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.305  -0.393  -2.226  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.597   1.175  -1.887  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.716  -1.642  -0.917  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.051  -0.632  -2.187  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.036   0.912  -0.482  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.613  -0.778  -0.345  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.503  -0.920   1.590  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.626   0.839   1.328  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.401   1.305   2.036  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.226   0.256   3.217  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.022  -0.514   1.271  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.005  -0.339   3.010  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.919  -2.425   1.791  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.538  -2.075   3.522  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.517  -4.098   2.941  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.306  -2.856   3.272  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.139  -4.104   0.523  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.683  -4.435   1.444  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.120  -1.867  -0.145  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.009  -3.200  -0.331  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.193  -2.859   1.633  1.00  0.00           H  
HETATM   58  H31 UNL     1      -0.078  -1.561   2.296  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.077  -0.698   1.520  1.00  0.00           H  
HETATM   60  H33 UNL     1      -0.744  -0.106   0.471  1.00  0.00           H  
HETATM   61  H34 UNL     1      -2.647  -2.450  -0.144  1.00  0.00           H  
HETATM   62  H35 UNL     1      -1.262  -1.954  -1.230  1.00  0.00           H  
HETATM   63  H36 UNL     1      -2.296   0.275  -1.573  1.00  0.00           H  
HETATM   64  H37 UNL     1      -3.412  -1.107  -2.008  1.00  0.00           H  
HETATM   65  H38 UNL     1      -4.449   0.855  -0.746  1.00  0.00           H  
HETATM   66  H39 UNL     1      -3.365   0.440   0.608  1.00  0.00           H  
HETATM   67  H40 UNL     1      -5.256  -1.678  -0.609  1.00  0.00           H  
HETATM   68  H41 UNL     1      -4.221  -1.833   0.820  1.00  0.00           H  
HETATM   69  H42 UNL     1      -5.483  -0.004   2.042  1.00  0.00           H  
HETATM   70  H43 UNL     1      -6.348  -1.484   1.686  1.00  0.00           H  
HETATM   71  H44 UNL     1      -7.690  -0.448  -0.030  1.00  0.00           H  
HETATM   72  H45 UNL     1      -7.718   0.471   1.551  1.00  0.00           H  
HETATM   73  H46 UNL     1      -6.068   2.128   0.484  1.00  0.00           H  
HETATM   74  H47 UNL     1      -6.425   1.358  -1.093  1.00  0.00           H  
HETATM   75  H48 UNL     1      -8.610   2.404   0.673  1.00  0.00           H  
HETATM   76  H49 UNL     1      -7.927   3.245  -0.730  1.00  0.00           H  
HETATM   77  H50 UNL     1      -9.976   1.985  -1.348  1.00  0.00           H  
HETATM   78  H51 UNL     1      -9.300   0.497  -0.658  1.00  0.00           H  
HETATM   79  H52 UNL     1      -9.220   0.586  -3.097  1.00  0.00           H  
HETATM   80  H53 UNL     1      -7.585   0.375  -2.436  1.00  0.00           H  
HETATM   81  H54 UNL     1      -7.795   2.027  -4.317  1.00  0.00           H  
HETATM   82  H55 UNL     1      -7.254   2.928  -2.874  1.00  0.00           H  
HETATM   83  H56 UNL     1      -9.014   2.928  -3.393  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   81   82   83
END

HMDB0302068
     RDKit          3D
Heptacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1631    3.3173   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.3752   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    1.0212   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214    0.2985   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    0.1666   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280   -0.5170   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.0914   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.0572    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.3025    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.6837    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.0582    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -3.1490    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -3.5750    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -2.5752    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.0331    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.9779    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.5790   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.5762   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.0001   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0611    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323   -0.5736    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    0.2376    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    1.5219   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1228    2.2461   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0117    1.4318   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.1043   -2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795    2.3456   -3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    3.0670    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    3.2118   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625    4.3514   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    2.3805   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.8328   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024    1.1440   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    0.4290   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    0.8710    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217   -0.7141   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -0.3930   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.1750   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.6421   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.6320   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.9124   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.7780   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -0.9205    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.8387    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.3051    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.2556    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.5140    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.3389    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.4250    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -2.0750    3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -4.0983    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -2.8562    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -4.1036    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -4.4347    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.8674   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -3.1997   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -2.8585    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.5609    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.6979    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.1063    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.4498   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.9542   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    0.2750   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.1067   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    0.8546   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.4401    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.6777   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.8330    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0036    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483   -1.4837    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -0.4475   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7176    0.4714    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    2.1278    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    1.3578   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102    2.4040    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    3.2454   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9761    1.9848   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995    0.4975   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202    0.5862   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847    0.3754   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    2.0275   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537    2.9279   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0140    2.9284   -3.3932 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

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₇H₅₆

Average Molecular Weight

380.7335

Monoisotopic Molecular Weight

380.438201792

IUPAC Name

heptacosane

Traditional Name

heptacosane

CAS Registry Number

Not Available

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

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 )

Ontology

Not Available

Apple (FooDB: FOOD00105)

Tropical fruit

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

Drupe

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

Berry

Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Root vegetable

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Cardamom (FooDB: FOOD00074)
White mustard (FooDB: FOOD00413)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Herb

Linden (FooDB: FOOD00184)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.043	32859911
AllCCS	[M+H-H2O]+	221.943	32859911
AllCCS	[M+Na]+	226.532	32859911
AllCCS	[M+NH4]+	225.978	32859911
AllCCS	[M-H]-	204.513	32859911
AllCCS	[M+Na-2H]-	207.147	32859911
AllCCS	[M+HCOO]-	210.209	32859911
DeepCCS	[M+H]+	199.503	30932474
DeepCCS	[M-H]-	196.953	30932474
DeepCCS	[M-2H]-	230.879	30932474
DeepCCS	[M+Na]+	206.231	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-3026122eae776240810c	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-e0f026337fdf3717513d	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 - Heptacosane 10V, Positive-QTOF	splash10-001i-0009000000-5294bc125cc5fc32748b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 20V, Positive-QTOF	splash10-001i-4559000000-db8c030f62f6501bb523	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 40V, Positive-QTOF	splash10-052f-7694000000-46afb45543ce4a79f51d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 10V, Negative-QTOF	splash10-004i-0009000000-15ddf82e2eff3d6d509a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 20V, Negative-QTOF	splash10-004i-0009000000-0cf12708870c47a4e504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 40V, Negative-QTOF	splash10-01tc-4489000000-45aaac88e57ed1448947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 10V, Positive-QTOF	splash10-001i-2009000000-034797d937c67bd1bc46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 20V, Positive-QTOF	splash10-0ac0-9004000000-325a81175ed7395f1b0a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-db87e600ee035cae2469	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 10V, Negative-QTOF	splash10-004i-0009000000-c28cff0006c681ff1da0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 20V, Negative-QTOF	splash10-004i-0009000000-c28cff0006c681ff1da0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosane 40V, Negative-QTOF	splash10-004i-1129000000-f48114fdb86a9baa102b	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

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

FDB001817

KNApSAcK ID

C00030471

Chemspider ID

11146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11636

PDB ID

Not Available

ChEBI ID

32941

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1249251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Heptacosane (HMDB0302068)

MOL for HMDB0302068 (Heptacosane)

3D MOL for HMDB0302068 (Heptacosane)

3D SDF for HMDB0302068 (Heptacosane)

3D-SDF for HMDB0302068 (Heptacosane)

PDB for HMDB0302068 (Heptacosane)

3D PDB for HMDB0302068 (Heptacosane)

SMILES for HMDB0302068 (Heptacosane)

INCHI for HMDB0302068 (Heptacosane)

Structure for HMDB0302068 (Heptacosane)

3D Structure for HMDB0302068 (Heptacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra