NP-MRD: Showing NP-Card for Docosene (NP0015158)

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Record Information

Version

2.0

Created at

2021-01-06 00:17:51 UTC

Updated at

2021-08-19 23:59:53 UTC

NP-MRD ID

NP0015158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Docosene

Provided By

NPAtlas

Description

1-Docosene 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. Thus, 1-docosene is considered to be a hydrocarbon. 1-Docosene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Docosene is found in Aspergillus ustus, Azadirachta indica, Daphne papyracea, Hamamelis virginiana, Hordeum vulgare and Vanilla planifolia. Docosene was first documented in 2009 (PMID: 19475337). Based on a literature review a small amount of articles have been published on 1-docosene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117163D          

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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
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 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3

> <INCHI_KEY>
SPURMHFLEKVAAS-UHFFFAOYSA-N

> <FORMULA>
C22H44

> <MOLECULAR_WEIGHT>
308.594

> <EXACT_MASS>
308.344301417

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
43.23636223244468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docos-1-ene

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
9.940248546333333

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
103.0683

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-docosene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 22 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.379  -1.850   2.728  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.383  -1.578   1.902  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.447  -0.513   0.865  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.318   0.471   1.188  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.305   1.598   0.176  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.098   1.183  -1.220  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.879   0.444  -1.516  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.524   0.992  -1.338  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.042   1.380  -0.006  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.642   1.880  -0.003  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.481   1.046  -0.276  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.324   0.293  -1.528  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.042  -0.434  -1.640  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.124   0.585  -1.591  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.505  -0.060  -1.746  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.738  -1.035  -0.643  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.096  -1.670  -0.808  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.166  -0.627  -0.782  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.139   0.138   0.498  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.325  -0.780   1.674  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.644  -1.487   1.552  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.741  -0.440   1.513  0.00  0.00           C+0
HETATM   23  H   UNK     0      -8.253  -2.639   3.453  0.00  0.00           H+0
HETATM   24  H   UNK     0      -9.325  -1.313   2.713  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.474  -2.154   1.977  0.00  0.00           H+0
HETATM   26  H   UNK     0      -7.192  -1.016  -0.105  0.00  0.00           H+0
HETATM   27  H   UNK     0      -8.425  -0.026   0.836  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.408  -0.124   1.218  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.524   0.882   2.178  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.781   2.486   0.532  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.416   1.985   0.187  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.246   2.093  -1.872  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.022   0.563  -1.504  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.933   0.136  -2.627  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.880  -0.576  -1.010  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.414   1.958  -1.983  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.827   0.271  -1.808  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.637   2.215   0.465  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.178   0.532   0.728  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.501   2.325   1.058  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.640   2.823  -0.648  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.227   0.404   0.633  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.419   1.774  -0.247  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.016  -0.623  -1.438  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.456   0.830  -2.467  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.039  -1.001  -2.585  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.071  -1.183  -0.823  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.964   1.322  -2.388  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.171   1.054  -0.580  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.653  -0.490  -2.750  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.226   0.792  -1.625  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.667  -0.545   0.339  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.953  -1.840  -0.622  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.082  -2.163  -1.821  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.281  -2.442  -0.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.086   0.085  -1.641  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.153  -1.134  -0.956  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.944   0.943   0.508  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.176   0.712   0.577  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.288  -0.152   2.604  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.468  -1.480   1.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.750  -2.121   0.657  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.758  -2.142   2.451  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.889  -0.175   0.453  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.655  -0.824   1.998  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.380   0.438   2.084  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   32   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   58   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   64   65   66                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

RDKit          3D

66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3785   -1.8499    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -1.5779    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3177    0.4705    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0975    1.1834   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    0.4438   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4806    1.0461   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.2926   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.4341   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5046   -0.0597   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -1.0349   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.6702   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -0.6270   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    0.1378    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9326    0.1362   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -0.5757   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8267    0.2713   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    2.2153    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.5324    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.3250    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    2.8227   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.4037    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.7744   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.6233   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.8299   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -1.0007   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.1831   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.3223   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.0540   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.4896   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.7916   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -0.5446    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -1.8401   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -2.1634   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -2.4423   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    0.0850   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   -1.1336   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    0.9425    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    0.7124    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -0.1516    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -1.4797    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501   -2.1212    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -2.1416    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888   -0.1753    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -0.8237    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799    0.4377    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  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
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₄₄

Average Mass

308.5940 Da

Monoisotopic Mass

308.34430 Da

IUPAC Name

docos-1-ene

Traditional Name

1-docosene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3

InChI Key

SPURMHFLEKVAAS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ustus	NPAtlas	26811110
Azadirachta indica	LOTUS Database	35616633
Centaurea atropurpurea	KNApSAcK Database	22123792
Centaurea orientalis	KNApSAcK Database	22123792
Daphne papyracea	LOTUS Database	35616633
Frullania scandens	KNApSAcK Database	22123792
Hamamelis virginiana	LOTUS Database	35616633
Hordeum vulgare	LOTUS Database	35616633
Vanilla planifolia Jacks.	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.3e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.08	ALOGPS
logP	9.94	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	103.07 m³·mol⁻¹	ChemAxon
Polarizability	43.24 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

External Links

NPAtlas ID

NPA010551

HMDB ID

HMDB0062602

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036250

Chemspider ID

66749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74138

PDB ID

Not Available

ChEBI ID

84220

Good Scents ID

rw1587761

References

General References

Matsunaga T, Matsumoto M, Maeda Y, Sugiyama H, Sato R, Tanaka T: Characterization of marine microalga, Scenedesmus sp. strain JPCC GA0024 toward biofuel production. Biotechnol Lett. 2009 Sep;31(9):1367-72. doi: 10.1007/s10529-009-0029-y. Epub 2009 May 28. [PubMed:19475337 ]

Showing NP-Card for Docosene (NP0015158)

MOL for NP0015158 (Docosene)

3D MOL for NP0015158 (Docosene)

3D SDF for NP0015158 (Docosene)

3D-SDF for NP0015158 (Docosene)

PDB for NP0015158 (Docosene)

3D PDB for NP0015158 (Docosene)

SMILES for NP0015158 (Docosene)

INCHI for NP0015158 (Docosene)

Structure for NP0015158 (Docosene)

3D Structure for NP0015158 (Docosene)