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Showing metabocard for Docosane (HMDB0061865)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:10 UTC
Update Date2022-03-07 03:17:48 UTC
HMDB IDHMDB0061865
Secondary Accession Numbers
  • HMDB61865
Metabolite Identification
Common NameDocosane
DescriptionDocosane, also known as CH3-[CH2]20-CH3 or dokosan, 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. Docosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, docosane is considered to be a hydrocarbon lipid molecule. Docosane is an alkane and waxy tasting compound. Docosane is found, on average, in the highest concentration within lemon balms. Docosane has also been detected, but not quantified, in several different foods, such as allspices, lindens, papaya, and sunflowers. This could make docosane a potential biomarker for the consumption of these foods. A straight-chain alkane with 22 carbon atoms.
Structure
Data?1563866240
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061865 (Docosane)


  Mrv1652303202019002D          

 22 21  0  0  0  0            999 V2000
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    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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 12 13  1  0  0  0  0
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 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
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061865 (Docosane)

HMDB0061865
     RDKit          3D
Docosane
 68 67  0  0  0  0  0  0  0  0999 V2000
   -9.0384    2.3008    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.1186    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171    1.0219   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -0.1988   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -0.4442   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    0.6664   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.9847   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.1858   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.2520    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.8487    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.3450   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4420   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.9346    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.7846    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.3620    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.4126    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.9501    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -0.7849   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -0.1361    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    0.9477    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    2.0964   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.8650   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0929    1.9563    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902    2.8888    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9063    2.9859    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    0.1730    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528    1.2768    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    0.9330   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    1.9021   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -1.0745    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.2024    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -1.3713   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -0.6267   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.3644   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    1.5833   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.8379   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.3227    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.5892   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.9956   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.5797    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.1088   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.3709    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.6240    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.5410   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.7462   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -3.2605    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.8661   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   -1.6493    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -2.8087    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    0.0955    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.9605   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.6028    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.1451    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -2.2943    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.0066    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -2.7349    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.3775   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.0654   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -1.1343   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -0.8968    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    0.3204    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    1.3463    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.4307   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453    2.8494   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    2.6273    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9549   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    2.0704   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    2.7074   -2.2033 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
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
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 13 48  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
M  END
Download

3D SDF for HMDB0061865 (Docosane)


  Mrv1652303202019002D          

 22 21  0  0  0  0            999 V2000
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    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
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061865

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
HOWGUJZVBDQJKV-UHFFFAOYSA-N

> <FORMULA>
C22H46

> <MOLECULAR_WEIGHT>
310.6006

> <EXACT_MASS>
310.359951472

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26254892197785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosane

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
10.244236532666665

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
103.0242

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061865 (Docosane)

HMDB0061865
     RDKit          3D
Docosane
 68 67  0  0  0  0  0  0  0  0999 V2000
   -9.0384    2.3008    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.1186    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171    1.0219   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -0.1988   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -0.4442   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    0.6664   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.9847   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.1858   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.2520    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.8487    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.3450   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4420   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.9346    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.7846    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.3620    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.4126    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.9501    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -0.7849   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -0.1361    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    0.9477    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    2.0964   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.8650   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0929    1.9563    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902    2.8888    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9063    2.9859    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    0.1730    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528    1.2768    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    0.9330   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    1.9021   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -1.0745    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.2024    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -1.3713   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -0.6267   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.3644   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    1.5833   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.8379   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.3227    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.5892   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.9956   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.5797    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.1088   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.3709    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.6240    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.5410   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.7462   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -3.2605    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.8661   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   -1.6493    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -2.8087    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    0.0955    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.9605   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.6028    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.1451    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -2.2943    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.0066    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -2.7349    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.3775   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.0654   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -1.1343   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -0.8968    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    0.3204    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    1.3463    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.4307   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453    2.8494   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    2.6273    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9549   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    2.0704   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    2.7074   -2.2033 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
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
M  END
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PDB for HMDB0061865 (Docosane)

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      42.129 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.795 -12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.462 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.128 -12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.794 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.461 -12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.127 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.793 -12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.459 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126 -12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.792 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.458 -12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.125 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.791 -12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.457 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.124 -12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.456 -12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.123 -12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463 -12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130 -12.773   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
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                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
Download

3D PDB for HMDB0061865 (Docosane)

COMPND    HMDB0061865
HETATM    1  C1  UNL     1      -9.038   2.301   1.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.127   1.119   1.274  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.517   1.022  -0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.628  -0.199  -0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.949  -0.444  -1.422  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.061   0.666  -1.874  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.945   0.985  -0.934  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.018  -0.186  -0.702  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.934   0.252   0.259  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.946  -0.849   0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.238  -1.345  -0.657  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.725  -2.442  -0.301  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.742  -1.935   0.667  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.552  -0.785   0.151  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.533  -0.362   1.203  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.504  -1.413   1.625  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.366  -1.950   0.540  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.178  -0.785  -0.063  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.039  -0.136   0.969  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.883   0.948   0.387  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.226   2.096  -0.257  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.401   1.865  -1.467  1.00  0.00           C  
HETATM   23  H1  UNL     1     -10.093   1.956   1.484  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.790   2.889   2.301  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.906   2.986   0.519  1.00  0.00           H  
HETATM   26  H4  UNL     1      -8.586   0.173   1.578  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.253   1.277   1.955  1.00  0.00           H  
HETATM   28  H6  UNL     1      -8.342   0.933  -0.861  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.920   1.902  -0.347  1.00  0.00           H  
HETATM   30  H8  UNL     1      -7.313  -1.075   0.062  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.908  -0.202   0.696  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.360  -1.371  -1.337  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.693  -0.627  -2.235  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.623   0.364  -2.857  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.669   1.583  -2.000  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.376   1.838  -1.367  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.338   1.323   0.034  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.597  -0.589  -1.628  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.589  -0.996  -0.209  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.354   0.580   1.231  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.371   1.109  -0.160  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.178  -0.371   1.231  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.442  -1.624   1.142  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.339  -0.541  -1.166  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.935  -1.746  -1.426  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.143  -3.261   0.209  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.208  -2.866  -1.200  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.315  -1.649   1.650  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.440  -2.809   0.859  1.00  0.00           H  
HETATM   50  H28 UNL     1       1.857   0.096   0.016  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.000  -0.960  -0.830  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.028   0.603   0.998  1.00  0.00           H  
HETATM   53  H31 UNL     1       2.901  -0.145   2.121  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.969  -2.294   2.080  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.097  -1.007   2.469  1.00  0.00           H  
HETATM   56  H34 UNL     1       6.070  -2.735   0.881  1.00  0.00           H  
HETATM   57  H35 UNL     1       4.815  -2.378  -0.308  1.00  0.00           H  
HETATM   58  H36 UNL     1       5.364  -0.065  -0.359  1.00  0.00           H  
HETATM   59  H37 UNL     1       6.791  -1.134  -0.890  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.689  -0.897   1.476  1.00  0.00           H  
HETATM   61  H39 UNL     1       6.425   0.320   1.796  1.00  0.00           H  
HETATM   62  H40 UNL     1       8.584   1.346   1.178  1.00  0.00           H  
HETATM   63  H41 UNL     1       8.615   0.431  -0.325  1.00  0.00           H  
HETATM   64  H42 UNL     1       8.045   2.849  -0.492  1.00  0.00           H  
HETATM   65  H43 UNL     1       6.630   2.627   0.550  1.00  0.00           H  
HETATM   66  H44 UNL     1       6.589   0.955  -2.036  1.00  0.00           H  
HETATM   67  H45 UNL     1       5.323   2.070  -1.244  1.00  0.00           H  
HETATM   68  H46 UNL     1       6.650   2.707  -2.203  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   66   67   68
END
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SMILES for HMDB0061865 (Docosane)

CCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0061865 (Docosane)

InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]20-CH3ChEBI
DokosanChEBI
N-DocosaneChEBI
Chemical FormulaC22H46
Average Molecular Weight310.6006
Monoisotopic Molecular Weight310.359951472
IUPAC Namedocosane
Traditional Namedocosane
CAS Registry Number629-97-0
SMILES
CCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChI KeyHOWGUJZVBDQJKV-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.4e-06 g/LALOGPS
logP10.16ALOGPS
logP10.24ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity103.02 m³·mol⁻¹ChemAxon
Polarizability46.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.80731661259
DarkChem[M-H]-185.68331661259
DeepCCS[M+H]+180.8530932474
DeepCCS[M-H]-177.9830932474
DeepCCS[M-2H]-213.6930932474
DeepCCS[M+Na]+189.50430932474
AllCCS[M+H]+200.632859911
AllCCS[M+H-H2O]+198.032859911
AllCCS[M+NH4]+203.132859911
AllCCS[M+Na]+203.832859911
AllCCS[M-H]-189.132859911
AllCCS[M+Na-2H]-191.032859911
AllCCS[M+HCOO]-193.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DocosaneCCCCCCCCCCCCCCCCCCCCCC2210.0Standard polar33892256
DocosaneCCCCCCCCCCCCCCCCCCCCCC2204.7Standard non polar33892256
DocosaneCCCCCCCCCCCCCCCCCCCCCC2204.0Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004725
KNApSAcK IDC00035592
Chemspider ID11899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12405
PDB IDTWT
ChEBI ID46050
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elovson J, Vagelos PR: Structure of the major species of chlorosulfolipid from Ochromonas danica. 2,2,11,13,15,16-hexachloro-N-docosane 1,14-disulfate. Biochemistry. 1970 Aug 4;9(16):3110-26. [PubMed:4321366 ]
  2. Elovson J: Biosynthesis of chlorosulfolipids in Ochromonas danica. Assembly of the docosane-1,14-diol structure in vivo. Biochemistry. 1974 Aug 13;13(17):3483-7. [PubMed:4844176 ]
  3. Sokolov GP, Turovskii IV, Lukevits E: [The synthesis of phosphates of long-chain omega-hydroxyalkyl esters of 11-deoxyprostaglandin E1]. Bioorg Khim. 2002 Jan-Feb;28(1):69-71. [PubMed:11875977 ]
  4. Sheikh S: Calculation the surface tension of heptane, eicosane, docosane, tetracosane, and their asymmetric mixtures. J Colloid Interface Sci. 2005 Sep 1;289(1):218-22. [PubMed:16009230 ]
  5. Hearn JD, Smith GD: Ozonolysis of mixed oleic acid/n-docosane particles: the roles of phase, morphology, and metastable states. J Phys Chem A. 2007 Nov 1;111(43):11059-65. Epub 2007 Oct 5. [PubMed:17918818 ]
  6. Zhu G, Liang B, Negishi E: Efficient and selective synthesis of (S,R,R,S,R,S)-4,6,8,10,16,18-hexamethyl-docosane via Zr-catalyzed asymmetric carboalumination of alkenes (ZACA reaction). Org Lett. 2008 Mar 20;10(6):1099-101. doi: 10.1021/ol703056u. Epub 2008 Feb 15. [PubMed:18275210 ]
  7. Fu D, Su Y, Xie B, Zhu H, Liu G, Wang D: Phase change materials of n-alkane-containing microcapsules: observation of coexistence of ordered and rotator phases. Phys Chem Chem Phys. 2011 Feb 14;13(6):2021-6. doi: 10.1039/c0cp01173h. Epub 2011 Jan 11. [PubMed:21225038 ]
  8. Choi JH, Subhan MA, Ng SW: {3,14-Dimethyl-2,6,13,17-tetra-aza-tricyclo-[16.4.0.0]docosane-kappaN,N',N'',N''' )bis-(nitrato-kappaO)copper(II). Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):m190. doi: 10.1107/S1600536812001845. Epub 2012 Jan 21. [PubMed:22346860 ]
  9. Moon D, Subhan MA, Choi JH: 3,14-Diethyl-2,13-di-aza-6,17-diazonia-tri-cyclo-[16.4.0.0(7,12)]docosane dichloride tetra-hydrate from synchrotron radiation. Acta Crystallogr Sect E Struct Rep Online. 2013 Oct 9;69(Pt 11):o1620. doi: 10.1107/S1600536813027232. eCollection 2013 Oct 9. [PubMed:24454070 ]
  10. Wikipedia [Link]