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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:54:25 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0061782

Secondary Accession Numbers

HMDB61782

Metabolite Identification

Common Name

Heneicosane

Description

Heneicosane, also known as CH3-[CH2]19-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, heneicosane is considered to be a hydrocarbon lipid molecule. Heneicosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heneicosane is an alkane and waxy tasting compound. Heneicosane is found, on average, in the highest concentration within a few different foods, such as black elderberries, common oregano, and lemon balms. Heneicosane has also been detected, but not quantified, in several different foods, such as sunflowers, kohlrabis, orange bell peppers, lindens, and pepper (c. annuum). This could make heneicosane a potential biomarker for the consumption of these foods. An alkane that has 21 carbons and a straight-chain structure.

Structure

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

HMDB0061782
     RDKit          3D
Heneicosane
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.5520   -2.5620    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -1.4034    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548   -0.1217    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -0.2203    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    1.0955    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.0808   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.0554   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.1051   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.1502    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.0694    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.0860   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.9936   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3599   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    0.3153   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.6610   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.8197   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    1.7565   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    0.5375    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    0.8440    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -0.3209    2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -1.5492    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -3.1182    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   -2.1341   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -3.2664    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -1.6025    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -1.2688    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6363    0.1143   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.6795    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -0.4507    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.0710   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    1.3464   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.8762    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.9005    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    2.0789   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.2672   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9809   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.7556   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0095   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.5625    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.1640    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.9494   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.1646    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1211   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.9071   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.1387    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -1.8076   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.1765   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.5911   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.0425   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -0.4178   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    2.4182   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.8375   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    2.8168   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    1.0796   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.6549    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    2.0478   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.4051    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -0.3743   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1434    1.6969    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4341    1.1476    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.0688    2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -0.4753    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.1233    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -2.1401    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539   -1.2164    0.4708 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
M  END


  Mrv1652303202019002D          

 21 20  0  0  0  0            999 V2000
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
M  END
> <DATABASE_ID>
HMDB0061782

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

> <INCHI_KEY>
FNAZRRHPUDJQCJ-UHFFFAOYSA-N

> <FORMULA>
C21H44

> <MOLECULAR_WEIGHT>
296.5741

> <EXACT_MASS>
296.344301408

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.090670414662455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosane

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
9.799667867666665

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
98.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heneicosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061782
     RDKit          3D
Heneicosane
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.5520   -2.5620    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -1.4034    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548   -0.1217    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -0.2203    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    1.0955    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.0808   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.0554   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.1051   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.1502    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.0694    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.0860   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.9936   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3599   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    0.3153   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.6610   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.8197   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    1.7565   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    0.5375    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    0.8440    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -0.3209    2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -1.5492    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -3.1182    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   -2.1341   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -3.2664    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -1.6025    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -1.2688    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6363    0.1143   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.6795    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -0.4507    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.0710   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    1.3464   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.8762    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.9005    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    2.0789   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.2672   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9809   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.7556   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0095   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.5625    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.1640    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.9494   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.1646    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1211   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.9071   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.1387    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -1.8076   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.1765   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.5911   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.0425   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -0.4178   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    2.4182   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.8375   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    2.8168   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    1.0796   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.6549    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    2.0478   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.4051    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -0.3743   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1434    1.6969    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4341    1.1476    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.0688    2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -0.4753    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.1233    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -2.1401    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539   -1.2164    0.4708 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  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      43.463 -12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.129 -12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.795 -12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.462 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.128 -12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.794 -12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.461 -12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.127 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.793 -12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.126 -12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.792 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.458 -12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.125 -12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.791 -12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.457 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.124 -12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.456 -12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.796 -12.003   0.000  0.00  0.00           C+0
HETATM   21  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                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0061782
HETATM    1  C1  UNL     1       8.552  -2.562   0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.892  -1.403   1.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.255  -0.122   0.571  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.744  -0.220   0.527  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.172   1.096   0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.669   1.081  -0.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.126   0.055  -0.943  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.610   0.105  -0.960  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.000  -0.150   0.367  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.492  -0.069   0.277  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.060  -1.086  -0.686  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.560  -0.994  -0.713  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.994   0.360  -1.157  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.549   0.315  -1.163  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.995   1.661  -1.604  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.456   1.820  -1.714  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.341   1.756  -0.558  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.416   0.537   0.287  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.540   0.844   1.323  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.717  -0.321   2.245  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.102  -1.549   1.427  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.667  -3.118   0.451  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.446  -2.134  -0.908  1.00  0.00           H  
HETATM   24  H3  UNL     1       9.405  -3.266   0.139  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.612  -1.603   2.071  1.00  0.00           H  
HETATM   26  H5  UNL     1       9.993  -1.269   1.003  1.00  0.00           H  
HETATM   27  H6  UNL     1       8.636   0.114  -0.458  1.00  0.00           H  
HETATM   28  H7  UNL     1       8.599   0.679   1.255  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.418  -0.451   1.567  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.468  -1.071  -0.100  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.627   1.346  -0.921  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.504   1.876   0.774  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.304   0.900   1.021  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.337   2.079  -0.332  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.457   0.267  -1.982  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.396  -0.981  -0.628  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.318  -0.756  -1.634  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.202   1.010  -1.432  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.304   0.562   1.157  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.226  -1.164   0.776  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.249   0.949  -0.125  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.084  -0.165   1.287  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.227  -2.121  -0.409  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.336  -0.907  -1.729  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.898  -1.139   0.355  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.024  -1.808  -1.312  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.672   1.177  -0.486  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.712   0.591  -2.199  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.822  -0.043  -0.194  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.820  -0.418  -1.980  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.536   2.418  -0.901  1.00  0.00           H  
HETATM   52  H31 UNL     1      -3.504   1.838  -2.622  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.613   2.817  -2.277  1.00  0.00           H  
HETATM   54  H33 UNL     1      -5.869   1.080  -2.508  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.128   2.655   0.123  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.390   2.048  -0.929  1.00  0.00           H  
HETATM   57  H36 UNL     1      -5.530   0.405   0.967  1.00  0.00           H  
HETATM   58  H37 UNL     1      -6.632  -0.374  -0.250  1.00  0.00           H  
HETATM   59  H38 UNL     1      -7.143   1.697   1.911  1.00  0.00           H  
HETATM   60  H39 UNL     1      -8.434   1.148   0.781  1.00  0.00           H  
HETATM   61  H40 UNL     1      -8.536  -0.069   2.941  1.00  0.00           H  
HETATM   62  H41 UNL     1      -6.780  -0.475   2.796  1.00  0.00           H  
HETATM   63  H42 UNL     1      -8.814  -2.123   2.045  1.00  0.00           H  
HETATM   64  H43 UNL     1      -7.184  -2.140   1.293  1.00  0.00           H  
HETATM   65  H44 UNL     1      -8.554  -1.216   0.471  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   63   64   65
END

HMDB0061782
     RDKit          3D
Heneicosane
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.5520   -2.5620    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -1.4034    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548   -0.1217    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -0.2203    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    1.0955    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.0808   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.0554   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.1051   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.1502    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.0694    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.0860   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.9936   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3599   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    0.3153   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.6610   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.8197   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    1.7565   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    0.5375    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    0.8440    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -0.3209    2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -1.5492    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -3.1182    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   -2.1341   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -3.2664    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -1.6025    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -1.2688    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6363    0.1143   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.6795    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -0.4507    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.0710   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    1.3464   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.8762    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.9005    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    2.0789   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.2672   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9809   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.7556   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0095   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.5625    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.1640    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.9494   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.1646    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1211   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.9071   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.1387    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -1.8076   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.1765   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.5911   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.0425   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -0.4178   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    2.4182   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.8375   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    2.8168   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    1.0796   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.6549    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    2.0478   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.4051    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -0.3743   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1434    1.6969    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4341    1.1476    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.0688    2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -0.4753    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.1233    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -2.1401    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539   -1.2164    0.4708 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
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 21 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]19-CH3	ChEBI
N-Heneicosane	ChEBI
Heneicosane	ChEBI

Chemical Formula

C₂₁H₄₄

Average Molecular Weight

296.5741

Monoisotopic Molecular Weight

296.344301408

IUPAC Name

henicosane

Traditional Name

heneicosane

CAS Registry Number

629-94-7

SMILES

CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

InChI Key

FNAZRRHPUDJQCJ-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:32931 )
Hydrocarbons (LMFA11000572 )
an alkane (CPD-7935 )

Ontology

Saliva (HMDB: HMDB0061782)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

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

Berry

Black elderberry (FooDB: FOOD00166)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Herb

Gourd

Watermelon (FooDB: FOOD00052)

Process

Not Available

Role

Biological role

pheromone (HMDB: HMDB0061782)

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	6.1e-06 g/L	ALOGPS
logP	9.98	ALOGPS
logP	9.8	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	44.09 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]+	180.517	31661259
DarkChem	[M-H]-	181.746	31661259
DeepCCS	[M+H]+	179.13	30932474
DeepCCS	[M-H]-	175.398	30932474
DeepCCS	[M-2H]-	212.446	30932474
DeepCCS	[M+Na]+	188.218	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heneicosane	CCCCCCCCCCCCCCCCCCCCC	2111.4	Standard polar	33892256
Heneicosane	CCCCCCCCCCCCCCCCCCCCC	2102.8	Standard non polar	33892256
Heneicosane	CCCCCCCCCCCCCCCCCCCCC	2104.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heneicosane GC-MS (Non-derivatized)	splash10-00dr-9200000000-2dd012b1c9f68451dee4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heneicosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-e59f7d9328ef554ce284	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heneicosane EI-B (Non-derivatized)	splash10-0a4l-9100000000-2bc507df938a82e990b1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heneicosane CI-B (Non-derivatized)	splash10-0002-1290000000-b4e97f1d11340cd3d235	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-7940000000-cd1476e8593aee6b136e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9100000000-3e6355dfa6070f094f0c	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 - Heneicosane 10V, Positive-QTOF	splash10-0002-0090000000-20296a7137ca1b281e95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 20V, Positive-QTOF	splash10-0002-3490000000-5234ed80f1cff8786d2a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 40V, Positive-QTOF	splash10-0006-9550000000-f0a08f3520804320f3ac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 10V, Negative-QTOF	splash10-0002-0090000000-81c5362622d211d7aa86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 20V, Negative-QTOF	splash10-0002-0090000000-99bb69c15db09959e7df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 40V, Negative-QTOF	splash10-002b-6690000000-3386a1085d6dcbfff9c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 10V, Positive-QTOF	splash10-0002-2090000000-a4bbb7da3437da5d756b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 20V, Positive-QTOF	splash10-0592-9040000000-51434738299870ca1a83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 40V, Positive-QTOF	splash10-0a4l-9000000000-2c74ba35d964f4254bb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 10V, Negative-QTOF	splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 20V, Negative-QTOF	splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosane 40V, Negative-QTOF	splash10-0002-1190000000-ea859877fa7fc6f27bfa	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)	Both	Normal	20809147	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

FDB004728

KNApSAcK ID

Not Available

Chemspider ID

11897

KEGG Compound ID

Not Available

BioCyc ID

CPD-7935

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12403

PDB ID

Not Available

ChEBI ID

32931

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

Brown GO, Guardala NA, Price JL, Weiss RG: Selectivity and efficiency of pyrene attachment to alkanes induced by broadband X-rays. An Acad Bras Cienc. 2003 Mar;75(1):33-8. Epub 2003 Apr 17. [PubMed:12715048 ]
Yang XM, Fu EQ: [Synthesis and spectral characterization of novel chiral macrocyclic dioxopolyamines]. Guang Pu Xue Yu Guang Pu Fen Xi. 2007 Jul;27(7):1403-7. [PubMed:17944424 ]
Seenivasagan T, Sharma KR, Sekhar K, Ganesan K, Prakash S, Vijayaraghavan R: Electroantennogram, flight orientation, and oviposition responses of Aedes aegypti to the oviposition pheromone n-heneicosane. Parasitol Res. 2009 Mar;104(4):827-33. doi: 10.1007/s00436-008-1263-2. Epub 2008 Nov 19. [PubMed:19018567 ]
Yu AN, Sun BG, Hu WB: Top note compounds of Chinese traditional bacteria-fermented soybean. Nat Prod Res. 2008;22(17):1552-9. doi: 10.1080/14786410701824791. [PubMed:19023819 ]
Li G, Dhinojwala A, Yeganeh MS: Interfacial structure and melting temperature of alcohol and alkane molecules in contact with polystyrene films. J Phys Chem B. 2009 Mar 5;113(9):2739-47. doi: 10.1021/jp8065663. [PubMed:19708209 ]
Bhutia YD, Gautam A, Jain N, Ahmed F, Sharma M, Singh R, Kumar S, Mendki MJ, Kumar P, Vijayaraghavan R: Acute and sub-acute toxicity of an insect pheromone, N-heneicosane and combination with insect growth regulator, diflubenzuron, for establishing no observed adverse effect level (NOAEL). Indian J Exp Biol. 2010 Jul;48(7):744-51. [PubMed:20929058 ]
Wikipedia [Link]
Shri Prakash et al. 'Composition for Use in Controlling Aedes Aegypti Mosquitoes.' U.S. Patent US20080274076, issued November 06, 2008. [Link]
Kumaran Ganesan, Ramesh Chandra Malhotra, Ambati Narasimha Rao, Krishnamurthy Sekhar, 'Process for the Preparation of N-Heneicosane.' U.S. Patent US20080293992, issued November 27, 2008. [Link]
Kumaran Ganesan, Ramesh Chandra Malhotra, Ambati Narasimha Rao, Pradeep Kumar Gupta, Asheesh Kumar Jain, Shri Prakash, Krishnamurthy Sekhar, 'Process for the preparation of n-heneicosane.' U.S. Patent US07615672, issued November 10, 2009. [Link]

Showing metabocard for Heneicosane (HMDB0061782)

MOL for HMDB0061782 (Heneicosane)

3D MOL for HMDB0061782 (Heneicosane)

3D SDF for HMDB0061782 (Heneicosane)

3D-SDF for HMDB0061782 (Heneicosane)

PDB for HMDB0061782 (Heneicosane)

3D PDB for HMDB0061782 (Heneicosane)

SMILES for HMDB0061782 (Heneicosane)

INCHI for HMDB0061782 (Heneicosane)

Structure for HMDB0061782 (Heneicosane)

3D Structure for HMDB0061782 (Heneicosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra