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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:17:07 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040709

Secondary Accession Numbers

HMDB40709

Metabolite Identification

Common Name

10-Eicosene

Description

10-Eicosene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 10-Eicosene has been detected, but not quantified in, herbs and spices. This could make 10-eicosene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10-Eicosene.

Structure

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

HMDB0040709
     RDKit          3D
10-Eicosene
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.7123    1.4680    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    0.1573    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -0.4886    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -1.7735    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -2.5154    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.6473   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.3417   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.5281   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -1.1502   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.3454   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.8785   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.6838   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.0090   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    2.8257   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    3.1876    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.9962    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.1284   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -0.0728    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.9350    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -2.1169    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0184    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    2.1445    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422    1.2271    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    0.4012    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911   -0.4991    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469   -0.7016   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.2539    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -2.3998    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.5390    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.6674   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.5027    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.4016    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -0.7557   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -2.6920   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -3.3016   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.5756   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -2.0251   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.0339   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.5415   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.8062   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.3313   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.1294   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    2.6254   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.5626    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.0437   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.7405   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    2.2329   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    3.7460    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    3.9013   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.3429    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.3938    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.7652   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.6880   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    0.2116    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.6907   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -0.4435    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2985    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -2.1714    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -3.0722    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -2.0605    2.8783 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  2  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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv0541 05061312042D          

 20 19  0  0  0  0            999 V2000
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040709

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b20-19+

> <INCHI_KEY>
LGDBXSABFKXCSX-FMQUCBEESA-N

> <FORMULA>
C20H40

> <MOLECULAR_WEIGHT>
280.5316

> <EXACT_MASS>
280.31300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.512627549344955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-icos-10-ene

> <ALOGPS_LOGP>
9.37

> <JCHEM_LOGP>
8.993177545999998

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
94.9388

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-icos-10-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040709
     RDKit          3D
10-Eicosene
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.7123    1.4680    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    0.1573    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -0.4886    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -1.7735    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -2.5154    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.6473   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.3417   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.5281   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -1.1502   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.3454   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.8785   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.6838   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.0090   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    2.8257   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    3.1876    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.9962    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.1284   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -0.0728    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.9350    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -2.1169    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0184    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    2.1445    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422    1.2271    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    0.4012    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911   -0.4991    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469   -0.7016   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.2539    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -2.3998    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.5390    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.6674   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.5027    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.4016    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -0.7557   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -2.6920   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -3.3016   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.5756   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -2.0251   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.0339   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.5415   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.8062   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.3313   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.1294   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    2.6254   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.5626    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.0437   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.7405   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    2.2329   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    3.7460    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    3.9013   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.3429    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.3938    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.7652   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.6880   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    0.2116    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.6907   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -0.4435    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2985    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -2.1714    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -3.0722    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -2.0605    2.8783 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  2  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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      29.603   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.269   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.935   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.602   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   20                                                       
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0040709
HETATM    1  C1  UNL     1      -7.712   1.468   1.424  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.078   0.157   1.857  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.348  -0.489   0.696  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.741  -1.774   1.172  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.990  -2.515   0.118  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.855  -1.647  -0.398  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.062  -2.342  -1.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.940  -1.528  -2.006  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.947  -1.150  -0.942  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.168  -0.345  -1.522  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.470   0.879  -1.151  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.581   1.684  -1.728  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.524   2.009  -0.555  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.677   2.826  -1.066  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.629   3.188   0.028  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.216   1.996   0.698  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.975   1.128  -0.259  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.573  -0.073   0.445  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.535  -0.935   1.086  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.196  -2.117   1.770  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.035   2.018   0.740  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.875   2.144   2.296  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.642   1.227   0.882  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.389   0.401   2.688  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.891  -0.499   2.251  1.00  0.00           H  
HETATM   26  H6  UNL     1      -7.047  -0.702  -0.113  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.607   0.254   0.339  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.574  -2.400   1.565  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.055  -1.539   2.031  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.696  -2.667  -0.746  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.662  -3.503   0.458  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.206  -1.402   0.470  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.319  -0.756  -0.866  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.740  -2.692  -2.280  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.651  -3.302  -1.026  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.372  -0.576  -2.388  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.471  -2.025  -2.874  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.564  -2.034  -0.388  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.510  -0.541  -0.175  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.765  -0.806  -2.301  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.132   1.331  -0.371  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.180   1.129  -2.454  1.00  0.00           H  
HETATM   43  H23 UNL     1       1.248   2.625  -2.167  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.994   2.563   0.241  1.00  0.00           H  
HETATM   45  H25 UNL     1       2.881   1.044  -0.127  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.271   3.740  -1.577  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.175   2.233  -1.877  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.044   3.746   0.818  1.00  0.00           H  
HETATM   49  H29 UNL     1       5.397   3.901  -0.351  1.00  0.00           H  
HETATM   50  H30 UNL     1       5.918   2.343   1.501  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.387   1.394   1.141  1.00  0.00           H  
HETATM   52  H32 UNL     1       5.269   0.765  -1.048  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.781   1.688  -0.773  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.358   0.212   1.160  1.00  0.00           H  
HETATM   55  H35 UNL     1       7.076  -0.691  -0.339  1.00  0.00           H  
HETATM   56  H36 UNL     1       4.914  -0.443   1.837  1.00  0.00           H  
HETATM   57  H37 UNL     1       4.835  -1.298   0.283  1.00  0.00           H  
HETATM   58  H38 UNL     1       7.278  -2.171   1.560  1.00  0.00           H  
HETATM   59  H39 UNL     1       5.704  -3.072   1.475  1.00  0.00           H  
HETATM   60  H40 UNL     1       6.092  -2.060   2.878  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   11   40
CONECT   11   12   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   58   59   60
END

HMDB0040709
     RDKit          3D
10-Eicosene
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.7123    1.4680    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    0.1573    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -0.4886    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -1.7735    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -2.5154    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.6473   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.3417   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.5281   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -1.1502   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.3454   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.8785   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.6838   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.0090   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    2.8257   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    3.1876    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.9962    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.1284   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -0.0728    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -0.9350    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -2.1169    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0184    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    2.1445    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422    1.2271    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    0.4012    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911   -0.4991    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469   -0.7016   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.2539    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -2.3998    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.5390    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.6674   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.5027    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.4016    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -0.7557   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -2.6920   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -3.3016   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.5756   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -2.0251   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.0339   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.5415   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.8062   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.3313   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.1294   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    2.6254   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.5626    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.0437   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.7405   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    2.2329   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    3.7460    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    3.9013   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.3429    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.3938    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.7652   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.6880   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    0.2116    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.6907   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -0.4435    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2985    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -2.1714    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -3.0722    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -2.0605    2.8783 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  2  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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Icosene	HMDB

Chemical Formula

C₂₀H₄₀

Average Molecular Weight

280.5316

Monoisotopic Molecular Weight

280.31300128

IUPAC Name

(10E)-icos-10-ene

Traditional Name

(10E)-icos-10-ene

CAS Registry Number

66587-45-9

SMILES

CCCCCCCCC\C=C\CCCCCCCCC

InChI Identifier

InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b20-19+

InChI Key

LGDBXSABFKXCSX-FMQUCBEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	1.5e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.6e-06 g/L	ALOGPS
logP	9.37	ALOGPS
logP	8.99	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	16	ChemAxon
Refractivity	94.94 m³·mol⁻¹	ChemAxon
Polarizability	40.51 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]+	178.106	31661259
DarkChem	[M-H]-	178.177	31661259
DeepCCS	[M+H]+	180.221	30932474
DeepCCS	[M-H]-	177.445	30932474
DeepCCS	[M-2H]-	212.988	30932474
DeepCCS	[M+Na]+	188.893	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Eicosene	CCCCCCCCC\C=C\CCCCCCCCC	2022.1	Standard polar	33892256
10-Eicosene	CCCCCCCCC\C=C\CCCCCCCCC	1966.0	Standard non polar	33892256
10-Eicosene	CCCCCCCCC\C=C\CCCCCCCCC	1975.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Eicosene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ckm-9520000000-2dcbf5501bce64b0bcf0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Eicosene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 10V, Positive-QTOF	splash10-001i-0090000000-cebae8e1d289a9486f61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 20V, Positive-QTOF	splash10-001i-5690000000-eb1df179ff371a94d059	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 40V, Positive-QTOF	splash10-052f-9630000000-e8666c223dec81bea11e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 10V, Negative-QTOF	splash10-004i-0090000000-3697a53d6f7a9e01d466	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 20V, Negative-QTOF	splash10-004i-0090000000-33290a61e2f9483c6dd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 40V, Negative-QTOF	splash10-03fu-6980000000-d4b28d07fddf72a6ea38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 10V, Negative-QTOF	splash10-004i-0090000000-bc21dbf6b7d615cdf298	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 20V, Negative-QTOF	splash10-004i-0090000000-bc21dbf6b7d615cdf298	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 40V, Negative-QTOF	splash10-004i-0590000000-064bc6f9e541247f2866	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 10V, Positive-QTOF	splash10-001i-7290000000-e8cf889d2d608ee790e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 20V, Positive-QTOF	splash10-05ai-9120000000-47e4930142cbbaf934a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Eicosene 40V, Positive-QTOF	splash10-0a4l-9000000000-0970e4b4084864f1f633	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020513

KNApSAcK ID

Not Available

Chemspider ID

8644306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10468895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885691

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 10-Eicosene (HMDB0040709)

MOL for HMDB0040709 (10-Eicosene)

3D MOL for HMDB0040709 (10-Eicosene)

3D SDF for HMDB0040709 (10-Eicosene)

3D-SDF for HMDB0040709 (10-Eicosene)

PDB for HMDB0040709 (10-Eicosene)

3D PDB for HMDB0040709 (10-Eicosene)

SMILES for HMDB0040709 (10-Eicosene)

INCHI for HMDB0040709 (10-Eicosene)

Structure for HMDB0040709 (10-Eicosene)

3D Structure for HMDB0040709 (10-Eicosene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra