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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:13 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061867

Secondary Accession Numbers

HMDB61867

Metabolite Identification

Common Name

Hexacosane

Description

Hexacosane, also known as CH3-[CH2]24-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, hexacosane is considered to be a hydrocarbon lipid molecule. Hexacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexacosane has been detected, but not quantified, in several different foods, such as peachs, sunflowers, parsnips, coconuts, and papaya. This could make hexacosane a potential biomarker for the consumption of these foods. A straight-chain alkane comprising of 26 carbon atoms.

Structure

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

  Mrv1652303202019002D          

 26 25  0  0  0  0            999 V2000
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    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
  1 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
M  END

HMDB0061867
     RDKit          3D
Hexacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.2679    0.8617   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.1420   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    0.1941   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.2688   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -1.0562    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -1.0459    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.7308    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -1.7141   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3727   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.3746    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.0542   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.0815    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1237    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.3143    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    2.0802    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.7296   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.6579   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    2.2961   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.8924   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.6376   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    1.5118   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    1.2547    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627   -0.1831   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -0.3105    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2849   -1.7242    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -2.7056    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    0.9372    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    1.8555   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2473    0.4955    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -1.1477   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -0.1100   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.6306   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    1.1180   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    1.0340    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    0.5157   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -1.8567   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371   -1.2890    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.2289    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -1.9845    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.2929    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.7263    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -1.7472   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -2.7373    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.1032   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.3654   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.3767    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.5626    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.1344   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.8924   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -1.2428    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.1228    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.2947    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.4722    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.8410    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.5955    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.1610    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    2.1514    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9009   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.7078   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.7160   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.5381    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    3.0216   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.4378   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.1054   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.7073   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.4534   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.7187    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    1.2120   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    2.5802   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    1.4079    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0591    1.9575   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979   -0.8489    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -0.4936   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341    0.4036    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684   -0.0037    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785   -1.7385    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -1.9332    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -2.1824    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5095   -3.3022    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -3.4067    0.5458 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END

  Mrv1652303202019002D          

 26 25  0  0  0  0            999 V2000
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    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
  1 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
M  END
> <DATABASE_ID>
HMDB0061867

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3

> <INCHI_KEY>
HMSWAIKSFDFLKN-UHFFFAOYSA-N

> <FORMULA>
C26H54

> <MOLECULAR_WEIGHT>
366.707

> <EXACT_MASS>
366.422551728

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.844829875355416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosane

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
12.022511192666666

> <ALOGPS_LOGS>
-7.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
121.42819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061867
     RDKit          3D
Hexacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.2679    0.8617   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.1420   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    0.1941   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.2688   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -1.0562    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -1.0459    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.7308    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -1.7141   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3727   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.3746    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.0542   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.0815    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1237    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.3143    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    2.0802    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.7296   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.6579   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    2.2961   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.8924   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.6376   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    1.5118   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    1.2547    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627   -0.1831   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -0.3105    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2849   -1.7242    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -2.7056    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    0.9372    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    1.8555   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2473    0.4955    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -1.1477   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -0.1100   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.6306   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    1.1180   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    1.0340    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    0.5157   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -1.8567   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371   -1.2890    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.2289    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -1.9845    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.2929    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.7263    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -1.7472   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -2.7373    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.1032   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.3654   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.3767    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.5626    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.1344   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.8924   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -1.2428    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.1228    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.2947    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.4722    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.8410    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.5955    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.1610    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    2.1514    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9009   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.7078   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.7160   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.5381    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    3.0216   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.4378   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.1054   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.7073   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.4534   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.7187    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    1.2120   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    2.5802   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    1.4079    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0591    1.9575   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979   -0.8489    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -0.4936   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341    0.4036    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684   -0.0037    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785   -1.7385    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -1.9332    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -2.1824    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5095   -3.3022    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -3.4067    0.5458 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  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      49.416 -14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.083 -15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.749 -14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.415 -15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.082 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.748 -15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.414 -14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.081 -15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.747 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.413 -15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.746 -15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.412 -14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.078 -15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.745 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.411 -15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.077 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.744 -15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.410 -14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.076 -15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.743 -14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750 -15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417 -15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751 -14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      56.085 -15.441   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
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                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0061867
HETATM    1  C1  UNL     1      10.268   0.862  -0.178  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.779  -0.142  -1.183  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.430   0.194  -1.746  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.364   0.269  -0.674  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.274  -1.056   0.006  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.222  -1.046   1.089  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.838  -0.731   0.554  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.377  -1.714  -0.461  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.013  -1.373  -0.989  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.029  -1.375   0.146  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.622  -1.054  -0.329  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.292  -1.081   0.877  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.043  -0.124   1.937  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.118   1.314   1.683  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.056   2.080   1.210  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.639   1.730  -0.117  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.819   2.658  -0.442  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.386   2.296  -1.789  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.880   0.892  -1.822  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.971   0.638  -0.793  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.162   1.512  -1.004  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.206   1.255   0.021  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.663  -0.183  -0.049  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.742  -0.310   1.043  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.285  -1.724   1.073  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.191  -2.706   1.367  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.609   0.937   0.711  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.461   1.855  -0.645  1.00  0.00           H  
HETATM   29  H3  UNL     1      11.247   0.495   0.200  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.828  -1.148  -0.753  1.00  0.00           H  
HETATM   31  H5  UNL     1      10.512  -0.110  -2.035  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.158  -0.631  -2.448  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.410   1.118  -2.320  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.580   1.034   0.082  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.375   0.516  -1.108  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.110  -1.857  -0.741  1.00  0.00           H  
HETATM   37  H11 UNL     1       8.237  -1.289   0.506  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.487  -0.229   1.792  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.227  -1.984   1.669  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.781   0.293   0.142  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.186  -0.726   1.478  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.131  -1.747  -1.278  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.266  -2.737   0.010  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.754  -2.103  -1.783  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.993  -0.365  -1.481  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.994  -2.377   0.618  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.317  -0.563   0.846  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.559  -0.134  -0.908  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.318  -1.892  -0.990  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.346  -1.243   0.617  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.031  -2.123   1.342  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.699  -0.295   2.784  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.023  -0.472   2.416  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.432   1.841   2.657  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.973   1.596   0.992  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.707   3.161   1.104  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.844   2.151   2.010  1.00  0.00           H  
HETATM   58  H32 UNL     1      -0.861   1.901  -0.892  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.042   0.708  -0.131  1.00  0.00           H  
HETATM   60  H34 UNL     1      -2.500   3.716  -0.394  1.00  0.00           H  
HETATM   61  H35 UNL     1      -3.606   2.538   0.326  1.00  0.00           H  
HETATM   62  H36 UNL     1      -4.143   3.022  -2.124  1.00  0.00           H  
HETATM   63  H37 UNL     1      -2.530   2.438  -2.515  1.00  0.00           H  
HETATM   64  H38 UNL     1      -3.123   0.105  -1.697  1.00  0.00           H  
HETATM   65  H39 UNL     1      -4.311   0.707  -2.854  1.00  0.00           H  
HETATM   66  H40 UNL     1      -5.227  -0.453  -0.942  1.00  0.00           H  
HETATM   67  H41 UNL     1      -4.515   0.719   0.214  1.00  0.00           H  
HETATM   68  H42 UNL     1      -6.593   1.212  -2.004  1.00  0.00           H  
HETATM   69  H43 UNL     1      -5.907   2.580  -1.132  1.00  0.00           H  
HETATM   70  H44 UNL     1      -6.845   1.408   1.068  1.00  0.00           H  
HETATM   71  H45 UNL     1      -8.059   1.957  -0.182  1.00  0.00           H  
HETATM   72  H46 UNL     1      -6.798  -0.849   0.225  1.00  0.00           H  
HETATM   73  H47 UNL     1      -8.027  -0.494  -1.028  1.00  0.00           H  
HETATM   74  H48 UNL     1      -9.534   0.404   0.769  1.00  0.00           H  
HETATM   75  H49 UNL     1      -8.268  -0.004   1.981  1.00  0.00           H  
HETATM   76  H50 UNL     1     -10.078  -1.739   1.844  1.00  0.00           H  
HETATM   77  H51 UNL     1      -9.679  -1.933   0.047  1.00  0.00           H  
HETATM   78  H52 UNL     1      -7.258  -2.182   1.699  1.00  0.00           H  
HETATM   79  H53 UNL     1      -8.509  -3.302   2.265  1.00  0.00           H  
HETATM   80  H54 UNL     1      -8.014  -3.407   0.546  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   78   79   80
END

HMDB0061867
     RDKit          3D
Hexacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.2679    0.8617   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.1420   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    0.1941   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.2688   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -1.0562    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -1.0459    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.7308    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -1.7141   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3727   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.3746    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.0542   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.0815    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1237    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.3143    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    2.0802    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.7296   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.6579   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    2.2961   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.8924   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.6376   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    1.5118   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    1.2547    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627   -0.1831   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -0.3105    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2849   -1.7242    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -2.7056    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    0.9372    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    1.8555   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2473    0.4955    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -1.1477   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -0.1100   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.6306   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    1.1180   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    1.0340    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    0.5157   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -1.8567   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371   -1.2890    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.2289    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -1.9845    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.2929    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.7263    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -1.7472   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -2.7373    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.1032   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.3654   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.3767    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.5626    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.1344   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.8924   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -1.2428    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.1228    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.2947    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.4722    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.8410    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.5955    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.1610    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    2.1514    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9009   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.7078   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.7160   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.5381    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    3.0216   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.4378   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.1054   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.7073   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.4534   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.7187    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    1.2120   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    2.5802   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    1.4079    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0591    1.9575   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979   -0.8489    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -0.4936   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341    0.4036    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684   -0.0037    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785   -1.7385    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -1.9332    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -2.1824    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5095   -3.3022    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -3.4067    0.5458 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]24-CH3	ChEBI
N-Hexacosane	ChEBI

Chemical Formula

C₂₆H₅₄

Average Molecular Weight

366.707

Monoisotopic Molecular Weight

366.422551728

IUPAC Name

hexacosane

Traditional Name

hexacosane

CAS Registry Number

630-01-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3

InChI Key

HMSWAIKSFDFLKN-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:32940 )
Hydrocarbons (LMFA11000576 )
an alkane (CPD-9763 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061867)

Food

Fruit

Tropical fruit

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

Drupe

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

Berry

Black elderberry (FooDB: FOOD00166)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

White mustard (FooDB: FOOD00413)

Herb

Linden (FooDB: FOOD00184)

Process

Not Available

Role

Biological role

Bacteristat (HMDB: HMDB0061867)

Industrial application

Agriculture

Pesticide (HMDB: HMDB0061867)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.1e-06 g/L	ALOGPS
logP	10.66	ALOGPS
logP	12.02	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	23	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	54.84 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]+	200.438	31661259
DarkChem	[M-H]-	202.061	31661259
DeepCCS	[M+H]+	195.084	30932474
DeepCCS	[M-H]-	192.533	30932474
DeepCCS	[M-2H]-	226.613	30932474
DeepCCS	[M+Na]+	201.965	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	221.7	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexacosane	CCCCCCCCCCCCCCCCCCCCCCCCCC	2610.1	Standard polar	33892256
Hexacosane	CCCCCCCCCCCCCCCCCCCCCCCCCC	2617.3	Standard non polar	33892256
Hexacosane	CCCCCCCCCCCCCCCCCCCCCCCCCC	2602.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-b7628fa4588904f72511	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexacosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-8ff648370df9ab839d2d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexacosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-e37e2b4f024d8a92f5a7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9862000000-61f9268d4cd56b18c081	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9210000000-e273d503bbb10291b173	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 - Hexacosane 10V, Positive-QTOF	splash10-014i-0009000000-a937c635877432f45e96	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 20V, Positive-QTOF	splash10-014i-4579000000-21a7ac09d76cf7aef21b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 40V, Positive-QTOF	splash10-052f-8493000000-da6f92306314940c708a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 10V, Negative-QTOF	splash10-014i-0009000000-222ed23885b8af432033	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 20V, Negative-QTOF	splash10-014i-0009000000-8d7a7b76e914e3158118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 40V, Negative-QTOF	splash10-014m-4497000000-760117392bc17020ca35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 10V, Negative-QTOF	splash10-014i-0009000000-9604c540c7351ea1cf7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 20V, Negative-QTOF	splash10-014i-0009000000-9604c540c7351ea1cf7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 40V, Negative-QTOF	splash10-014i-1139000000-ba7c0ad511b76118c28b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 10V, Positive-QTOF	splash10-014i-2009000000-419809043bec81ed5b68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 20V, Positive-QTOF	splash10-0aor-9004000000-91f13420acc8d6732bf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-0da04782d4e5e690ed49	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001818

KNApSAcK ID

C00030478

Chemspider ID

11901

KEGG Compound ID

Not Available

BioCyc ID

CPD-9763

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12407

PDB ID

Not Available

ChEBI ID

32940

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Baumann M, Schaffer E, Greim H: Short-term studies with the cryptating agent hexaoxa-diaza-bicyclo-hexacosane in rats. Arch Toxicol Suppl. 1984;7:427-9. [PubMed:6596011 ]
Ugrinov A, Sevov SC: [Ge(9)=Ge(9)=Ge(9)](6-): a linear trimer of 27 germanium atoms. J Am Chem Soc. 2002 Sep 18;124(37):10990-1. [PubMed:12224941 ]
Kravtsov VCh, Fonari MS, Zaworotko MJ, Lipkowski J: A new polymorph of cis-transoid-cis-dicyclohexano-18-crown-6. Acta Crystallogr C. 2002 Nov;58(Pt 11):o683-4. Epub 2002 Oct 31. [PubMed:12415182 ]
Jones IW, Monguchi Y, Dawson A, Carducci MD, Mash EA: Synthesis of 1,10-dimethylbicyclo[8.8.8]hexacosane and 1,10-dihydroxybicyclo[8.8.8]hexacosane. Org Lett. 2005 Jul 7;7(14):2841-3. [PubMed:15987150 ]
Singaravelu P, Shrishailappa B, Subban R: In vitro antioxidant activity of Oldenlandia herbacea and isolation of 9,9-dimethyl hexacosane and 23-ethyl-cholest-23-en-3beta-ol. Nat Prod Res. 2008;22(17):1510-5. doi: 10.1080/14786410701852834. [PubMed:19023815 ]
Chen YT, Jin YH, Du WM: [Study of rotator phase and phase transition of short-chain alkane by means of Raman spectroscopy]. Guang Pu Xue Yu Guang Pu Fen Xi. 2010 May;30(5):1252-6. [PubMed:20672612 ]
Wikipedia [Link]
Mikhail Redko, U.S. Patent US20040267009, issued December 30, 2004. [Link]
Mikhail Redko, James E. Jackson, U.S. Patent US07498432, issued March 03, 2009. [Link]

Showing metabocard for Hexacosane (HMDB0061867)

MOL for HMDB0061867 (Hexacosane)

3D MOL for HMDB0061867 (Hexacosane)

3D SDF for HMDB0061867 (Hexacosane)

3D-SDF for HMDB0061867 (Hexacosane)

PDB for HMDB0061867 (Hexacosane)

3D PDB for HMDB0061867 (Hexacosane)

SMILES for HMDB0061867 (Hexacosane)

INCHI for HMDB0061867 (Hexacosane)

Structure for HMDB0061867 (Hexacosane)

3D Structure for HMDB0061867 (Hexacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra