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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:36:12 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0059909

Secondary Accession Numbers

HMDB59909

Metabolite Identification

Common Name

Eicosane

Description

Eicosane, also known as CH3-[CH2]18-CH3 or octyldodecane, 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. Eicosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, eicosane is considered to be a hydrocarbon lipid molecule. Eicosane is an alkane and waxy tasting compound. Eicosane is found, on average, in the highest concentration within lemon balms. Eicosane has also been detected, but not quantified, in several different foods, such as allspices, papaya, coconuts, lindens, and hyssops. This could make eicosane a potential biomarker for the consumption of these foods. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.

Structure

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

HMDB0059909
     RDKit          3D
Eicosane
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.1201    0.0596    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431    0.4101    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964   -0.8304    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -0.5100    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    0.0023    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3292    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.4049    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3026   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.0413   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.0380   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.2350   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2913   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.1295   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.2899   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.3331   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4889    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.6186   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    0.3728   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.2910    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043    0.0704    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.8379    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5947    0.9267    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -0.1138    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.8363    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715    1.1986    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -1.1259   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -1.6353    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -1.4761   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    0.1170   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.9559    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -0.7234    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.6239    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.6278    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.3685    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.5290    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.1379   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.5774   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.8779   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.0556   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0603   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.8891   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.2580   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.1006   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.2692   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.2198   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.8175   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.0020   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.4884   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -1.2642   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.4972    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.3122    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.4719   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.5788    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.8056   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.5967    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -0.6598   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499    1.1075   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.6205    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.1760    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    0.9464    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    0.0263    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -0.8735    1.2454 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  END


  Mrv1652303202018592D          

 20 19  0  0  0  0            999 V2000
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059909

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

> <INCHI_KEY>
CBFCDTFDPHXCNY-UHFFFAOYSA-N

> <FORMULA>
C20H42

> <MOLECULAR_WEIGHT>
282.5475

> <EXACT_MASS>
282.328651344

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.936153416235236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosane

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
9.355099202666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.8222

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059909
     RDKit          3D
Eicosane
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.1201    0.0596    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431    0.4101    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964   -0.8304    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -0.5100    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    0.0023    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3292    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.4049    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3026   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.0413   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.0380   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.2350   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2913   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.1295   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.2899   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.3331   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4889    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.6186   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    0.3728   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.2910    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043    0.0704    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.8379    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5947    0.9267    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -0.1138    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.8363    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715    1.1986    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -1.1259   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -1.6353    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -1.4761   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    0.1170   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.9559    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -0.7234    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.6239    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.6278    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.3685    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.5290    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.1379   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.5774   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.8779   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.0556   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0603   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.8891   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.2580   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.1006   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.2692   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.2198   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.8175   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.0020   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.4884   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -1.2642   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.4972    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.3122    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.4719   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.5788    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.8056   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.5967    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -0.6598   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499    1.1075   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.6205    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.1760    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    0.9464    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    0.0263    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -0.8735    1.2454 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  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      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.152 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.818 -11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.151 -11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.147 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.146 -11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.813 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
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                                                            
CONECT   19    1   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0059909
HETATM    1  C1  UNL     1      -9.120   0.060   1.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.643   0.410   0.856  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.896  -0.830   0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.409  -0.510   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.763   0.002   1.435  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.332   0.329   1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.784   1.405   0.583  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.918   1.303  -0.883  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.323   0.041  -1.449  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.830   0.038  -1.098  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.255  -1.235  -1.688  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.218  -1.291  -1.359  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.000  -0.130  -1.913  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.463  -0.290  -1.558  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.707  -0.333  -0.081  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.202  -0.489   0.174  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.031   0.619  -0.364  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.484   0.373  -0.079  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.718   0.291   1.398  1.00  0.00           C  
HETATM   20  C20 UNL     1       9.204   0.070   1.705  1.00  0.00           C  
HETATM   21  H1  UNL     1      -9.148  -0.838   1.700  1.00  0.00           H  
HETATM   22  H2  UNL     1      -9.595   0.927   1.546  1.00  0.00           H  
HETATM   23  H3  UNL     1      -9.605  -0.114   0.073  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.293   0.836   1.821  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.571   1.199   0.082  1.00  0.00           H  
HETATM   26  H6  UNL     1      -7.280  -1.126  -0.561  1.00  0.00           H  
HETATM   27  H7  UNL     1      -7.019  -1.635   1.169  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.885  -1.476  -0.063  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.404   0.117  -0.679  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.304   0.956   1.753  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.972  -0.723   2.273  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.026   0.624   2.509  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.696  -0.628   1.316  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.292   2.369   0.908  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.700   1.529   0.893  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.243   2.138  -1.316  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.891   1.577  -1.265  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.756  -0.878  -0.980  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.474  -0.056  -2.526  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.683   0.060  -0.018  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.328   0.889  -1.610  1.00  0.00           H  
HETATM   42  H22 UNL     1      -0.381  -1.258  -2.773  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.741  -2.101  -1.230  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.364  -1.269  -0.238  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.681  -2.220  -1.747  1.00  0.00           H  
HETATM   46  H26 UNL     1       1.667   0.817  -1.399  1.00  0.00           H  
HETATM   47  H27 UNL     1       1.860   0.002  -2.996  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.039   0.488  -2.101  1.00  0.00           H  
HETATM   49  H29 UNL     1       3.852  -1.264  -1.977  1.00  0.00           H  
HETATM   50  H30 UNL     1       3.269   0.497   0.475  1.00  0.00           H  
HETATM   51  H31 UNL     1       3.277  -1.312   0.291  1.00  0.00           H  
HETATM   52  H32 UNL     1       5.491  -1.472  -0.249  1.00  0.00           H  
HETATM   53  H33 UNL     1       5.369  -0.579   1.289  1.00  0.00           H  
HETATM   54  H34 UNL     1       5.881   0.806  -1.449  1.00  0.00           H  
HETATM   55  H35 UNL     1       5.734   1.597   0.122  1.00  0.00           H  
HETATM   56  H36 UNL     1       7.711  -0.660  -0.485  1.00  0.00           H  
HETATM   57  H37 UNL     1       8.150   1.108  -0.576  1.00  0.00           H  
HETATM   58  H38 UNL     1       7.233  -0.620   1.854  1.00  0.00           H  
HETATM   59  H39 UNL     1       7.341   1.176   1.939  1.00  0.00           H  
HETATM   60  H40 UNL     1       9.769   0.946   1.348  1.00  0.00           H  
HETATM   61  H41 UNL     1       9.315   0.026   2.810  1.00  0.00           H  
HETATM   62  H42 UNL     1       9.530  -0.873   1.245  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   60   61   62
END

HMDB0059909
     RDKit          3D
Eicosane
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.1201    0.0596    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431    0.4101    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964   -0.8304    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -0.5100    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    0.0023    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3292    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.4049    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3026   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.0413   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.0380   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.2350   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2913   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.1295   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.2899   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.3331   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4889    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.6186   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    0.3728   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.2910    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043    0.0704    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.8379    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5947    0.9267    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -0.1138    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.8363    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715    1.1986    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -1.1259   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -1.6353    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -1.4761   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    0.1170   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.9559    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -0.7234    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.6239    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.6278    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.3685    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.5290    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.1379   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.5774   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.8779   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.0556   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0603   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.8891   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.2580   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.1006   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.2692   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.2198   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.8175   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.0020   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.4884   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -1.2642   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.4972    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.3122    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.4719   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.5788    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.8056   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.5967    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -0.6598   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499    1.1075   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.6205    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.1760    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    0.9464    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    0.0263    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -0.8735    1.2454 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]18-CH3	ChEBI
N-Eicosane	ChEBI
Octyldodecane	ChEBI
Icosane	HMDB
Eicosane	ChEBI

Chemical Formula

C₂₀H₄₂

Average Molecular Weight

282.5475

Monoisotopic Molecular Weight

282.328651344

IUPAC Name

icosane

Traditional Name

eicosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

InChI Key

CBFCDTFDPHXCNY-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:43619 )
Hydrocarbons (LMFA11000571 )

Ontology

Membrane (FooDB: )
Cell membrane (FooDB: )

Biofluid or Excreta

Saliva (FooDB: )
Feces (FooDB: )

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

Herb and spice

Herb

Dill (FooDB: FOOD00013)
Linden (FooDB: FOOD00184)
Hyssop (FooDB: FOOD00089)
Lemon balm (FooDB: FOOD00108)

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Allspice (FooDB: FOOD00287)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.9e-06 g/L	ALOGPS
logP	9.78	ALOGPS
logP	9.36	ChemAxon
logS	-7.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	93.82 m³·mol⁻¹	ChemAxon
Polarizability	41.94 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]+	176.618	31661259
DarkChem	[M-H]-	177.799	31661259
DeepCCS	[M+H]+	174.469	30932474
DeepCCS	[M-H]-	171.28	30932474
DeepCCS	[M-2H]-	207.968	30932474
DeepCCS	[M+Na]+	183.635	30932474
AllCCS	[M+H]+	190.5	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eicosane	CCCCCCCCCCCCCCCCCCCC	2013.0	Standard polar	33892256
Eicosane	CCCCCCCCCCCCCCCCCCCC	2001.6	Standard non polar	33892256
Eicosane	CCCCCCCCCCCCCCCCCCCC	2003.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Eicosane GC-MS (Non-derivatized)	splash10-00dr-9200000000-8803c91354a1f4960a85	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Eicosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-e134070d5bd2cd5dee70	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Eicosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-1fd25ca00429cf4bd43d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Eicosane CI-B (Non-derivatized)	splash10-001i-0190000000-81b5d2ec93cf739de33d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Eicosane GC-MS (Non-derivatized)	splash10-00dr-9200000000-8803c91354a1f4960a85	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eicosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-7930000000-a5a9b082673eeafa59fd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eicosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9100000000-b92ea993ede560d3e264	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 - Eicosane 10V, Positive-QTOF	splash10-001i-0090000000-ef9266b4b096cf893a46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 20V, Positive-QTOF	splash10-001i-4590000000-6f101d621da0fe5e7357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 40V, Positive-QTOF	splash10-052f-9330000000-f24eba03ec54f2f1d504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 10V, Negative-QTOF	splash10-001i-0090000000-f01176d740a265b10e81	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 20V, Negative-QTOF	splash10-001i-0090000000-b6e5280c48745c65e549	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 40V, Negative-QTOF	splash10-00lr-5980000000-7fff407e6bd02c2d99de	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 10V, Positive-QTOF	splash10-001i-2090000000-1b47e5bd0719b7ceb2e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 20V, Positive-QTOF	splash10-0ac0-9040000000-54ad57abc7ff88430601	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 40V, Positive-QTOF	splash10-0a4l-9000000000-1ea9f51470b4a38df944	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 10V, Negative-QTOF	splash10-001i-0090000000-d080e436874ff278c4b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 20V, Negative-QTOF	splash10-001i-0090000000-d080e436874ff278c4b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosane 40V, Negative-QTOF	splash10-001i-1290000000-07da13bfd390e992a466	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	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

FDB004727

KNApSAcK ID

Not Available

Chemspider ID

7929

KEGG Compound ID

Not Available

BioCyc ID

CPD-14231

BiGG ID

Not Available

Wikipedia Link

Icosane

METLIN ID

Not Available

PubChem Compound

8222

PDB ID

LFA

ChEBI ID

43619

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

Ma MT, Neels OC, Denoyer D, Roselt P, Karas JA, Scanlon DB, White JM, Hicks RJ, Donnelly PS: Gallium-68 complex of a macrobicyclic cage amine chelator tethered to two integrin-targeting peptides for diagnostic tumor imaging. Bioconjug Chem. 2011 Oct 19;22(10):2093-103. doi: 10.1021/bc200319q. Epub 2011 Sep 27. [PubMed:21877750 ]
Aroulanda C, Zimmermann H, Luz Z, Lesot P: Enantiotopic discrimination in the deuterium NMR spectrum of solutes with S4 symmetry in chiral liquid crystals. J Chem Phys. 2011 Apr 7;134(13):134502. doi: 10.1063/1.3554640. [PubMed:21476759 ]
Zhou S, Lee AK, McWhinney RD, Abbatt JP: Burial effects of organic coatings on the heterogeneous reactivity of particle-borne benzo[a]pyrene (BaP) toward ozone. J Phys Chem A. 2012 Jul 5;116(26):7050-6. doi: 10.1021/jp3030705. Epub 2012 Jun 21. [PubMed:22676584 ]
Ma MT, Cooper MS, Paul RL, Shaw KP, Karas JA, Scanlon D, White JM, Blower PJ, Donnelly PS: Macrobicyclic cage amine ligands for copper radiopharmaceuticals: a single bivalent cage amine containing two Lys3-bombesin targeting peptides. Inorg Chem. 2011 Jul 18;50(14):6701-10. doi: 10.1021/ic200681s. Epub 2011 Jun 13. [PubMed:21667932 ]
Rivera A, Quiroga D, Rios-Motta J, Fejfarova K, Dusek M: The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole. Acta Crystallogr C. 2011 Dec;67(Pt 12):o505-8. doi: 10.1107/S0108270111046397. Epub 2011 Nov 22. [PubMed:22138925 ]
Khani A, Asghari J: Insecticide activity of essential oils of Mentha longifolia, Pulicaria gnaphalodes and Achillea wilhelmsii against two stored product pests, the flour beetle, Tribolium castaneum, and the cowpea weevil, Callosobruchus maculatus. J Insect Sci. 2012;12:73. doi: 10.1673/031.012.7301. [PubMed:23413994 ]
Yucel U, Elias RJ, Coupland JN: Solute distribution and stability in emulsion-based delivery systems: an EPR study. J Colloid Interface Sci. 2012 Jul 1;377(1):105-13. doi: 10.1016/j.jcis.2012.03.071. Epub 2012 Apr 1. [PubMed:22533996 ]
Yucel U, Elias RJ, Coupland JN: Localization and reactivity of a hydrophobic solute in lecithin and caseinate stabilized solid lipid nanoparticles and nanoemulsions. J Colloid Interface Sci. 2013 Mar 15;394:20-5. doi: 10.1016/j.jcis.2012.12.042. Epub 2012 Dec 28. [PubMed:23352869 ]
Rizwan K, Zubair M, Rasool N, Riaz M, Zia-Ul-Haq M, de Feo V: Phytochemical and biological studies of Agave attenuata. Int J Mol Sci. 2012;13(5):6440-51. doi: 10.3390/ijms13056440. Epub 2012 May 24. [PubMed:22754375 ]
Cai H, Li Z, Huang CW, Park R, Shahinian AH, Conti PS: An improved synthesis and biological evaluation of a new cage-like bifunctional chelator, 4-((8-amino-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane-1-ylamino)methyl)benzoic acid, for 64Cu radiopharmaceuticals. Nucl Med Biol. 2010 Jan;37(1):57-65. doi: 10.1016/j.nucmedbio.2009.09.001. Epub 2009 Oct 12. [PubMed:20122669 ]
Samori C, Guerrini A, Varchi G, Beretta GL, Fontana G, Bombardelli E, Carenini N, Zunino F, Bertucci C, Fiori J, Battaglia A: The role of polyamine architecture on the pharmacological activity of open lactone camptothecin-polyamine conjugates. Bioconjug Chem. 2008 Nov 19;19(11):2270-9. doi: 10.1021/bc800033r. [PubMed:18839979 ]
Avendano C, Lafitte T, Adjiman CS, Galindo A, Muller EA, Jackson G: SAFT-gamma force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes. J Phys Chem B. 2013 Mar 7;117(9):2717-33. doi: 10.1021/jp306442b. Epub 2013 Feb 27. [PubMed:23311931 ]
Brown KN, Geue RJ, Hambley TW, Hockless DC, Rae AD, Sargeson AM: Specificity in template syntheses of hexaaza-macrobicyclic cages: [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+. Org Biomol Chem. 2003 May 7;1(9):1598-608. [PubMed:12926293 ]
Cai H, Li Z, Huang CW, Shahinian AH, Wang H, Park R, Conti PS: Evaluation of copper-64 labeled AmBaSar conjugated cyclic RGD peptide for improved microPET imaging of integrin alphavbeta3 expression. Bioconjug Chem. 2010 Aug 18;21(8):1417-24. doi: 10.1021/bc900537f. [PubMed:20666401 ]
Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane hexa-fluorido-silicate. Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1958-9. doi: 10.1107/S1600536811026006. Epub 2011 Jul 9. [PubMed:22090998 ]
Baatour O, Tarchoune I, Mahmoudi H, Nassri N, Abidi W, Kaddour R, Hamdaoui G, Nasri-Ayachi MB, Lachaal M, Marzouk B: Culture conditions and salt effects on essential oil composition of sweet marjoram (Origanum majorana) from Tunisia. Acta Pharm. 2012 Jun;62(2):251-61. doi: 10.2478/v10007-012-0019-9. [PubMed:22750822 ]
Rockey WM, Huang L, Kloepping KC, Baumhover NJ, Giangrande PH, Schultz MK: Synthesis and radiolabeling of chelator-RNA aptamer bioconjugates with copper-64 for targeted molecular imaging. Bioorg Med Chem. 2011 Jul 1;19(13):4080-90. doi: 10.1016/j.bmc.2011.05.010. Epub 2011 May 14. [PubMed:21658962 ]
Kostereli Z, Severin K: Fluorescence sensing of spermine with a frustrated amphiphile. Chem Commun (Camb). 2012 Jun 14;48(47):5841-3. doi: 10.1039/c2cc32228e. Epub 2012 May 9. [PubMed:22573305 ]
Kadali KK, Simons KL, Skuza PP, Moore RB, Ball AS: A complementary approach to identifying and assessing the remediation potential of hydrocarbonoclastic bacteria. J Microbiol Methods. 2012 Mar;88(3):348-55. doi: 10.1016/j.mimet.2011.12.006. Epub 2012 Jan 5. [PubMed:22245375 ]
Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane bis-(hexa-fluorido-phosphate). Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1929-30. doi: 10.1107/S1600536811025992. Epub 2011 Jul 6. [PubMed:22090974 ]

Showing metabocard for Eicosane (HMDB0059909)

MOL for HMDB0059909 (Eicosane)

3D MOL for HMDB0059909 (Eicosane)

3D SDF for HMDB0059909 (Eicosane)

3D-SDF for HMDB0059909 (Eicosane)

PDB for HMDB0059909 (Eicosane)

3D PDB for HMDB0059909 (Eicosane)

SMILES for HMDB0059909 (Eicosane)

INCHI for HMDB0059909 (Eicosane)

Structure for HMDB0059909 (Eicosane)

3D Structure for HMDB0059909 (Eicosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra