NP-MRD: Showing NP-Card for Tricosane (NP0044903)

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Record Information

Version

2.0

Created at

2022-03-10 18:46:06 UTC

Updated at

2022-03-10 22:22:43 UTC

NP-MRD ID

NP0044903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tricosane

Description

Tricosane, also called n-tricosane, is a straight chain alkane containing 23 carbon atoms. It belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. It is a white waxy solid with an alkane taste. It has been detected in common hazelnuts, making tricosane a potential biomarker for this food. As a volatile compound, it has also been found in essential oils of plants, such as Periploca laevigata Aiton subsp. Angustifolia (Apocynaceae) (PMID: 22439883 ) And Aerva javanica (Burm.F.) Juss. Ex Schult. Seed (PMID: 23811454 ). Tricosane is also found in cannabis plants (PMID: 6991645 ) And in cannabis smoke (https://Doi.Org/10.1007/978-1-59259-947-9_2). Tricosane is volatilized during the combustion of cannabis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
    6.5468    2.9858    3.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    2.8109    2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.3398    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.1740    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.2656    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -0.7586   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.2754   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.1406   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    1.7611   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.1656   -2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.1445   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.6905   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -2.0215   -3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.9074   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -3.2321   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.3193   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -2.6146   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -1.1422   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -0.4229    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.7535    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    0.0139    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    1.5074    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    2.1273    3.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.1802    3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    3.9945    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    2.8276    4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    3.1894    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    3.3135    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069    0.8396    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.8633    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.6405    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.7264    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.6895    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.8161    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.8941   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.6135   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.5781   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -0.8785   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8624   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2041   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    2.8913   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.8152   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.0991   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.8884   -3.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.0552   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.9435   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    0.0554   -4.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.8058   -4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.6443   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -2.5232   -4.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.1564   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.5408   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -3.6202   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -3.9399   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -3.1222    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -4.4302   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -3.0247    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -3.0436   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -0.7205   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.8785   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.6797    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.5634    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -0.5009    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -1.8317    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.2595    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -0.2161    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.8732    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.8529    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    1.4841    4.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    2.2987    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    3.1221    3.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
M  END

  Mrv1652303202019002D          

 23 22  0  0  0  0            999 V2000
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

> <INCHI_KEY>
FIGVVZUWCLSUEI-UHFFFAOYSA-N

> <FORMULA>
C23H48

> <MOLECULAR_WEIGHT>
324.6272

> <EXACT_MASS>
324.375601536

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.38160789233499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosane

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
10.688805197666667

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
107.62519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosane

> <JCHEM_VEBER_RULE>
0

$$$$

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      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.439 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.104 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.771 -14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.103 -14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.107 -14.107   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]21-CH3	ChEBI
N-Tricosane	ChEBI

Chemical Formula

C₂₃H₄₈

Average Mass

324.6272 Da

Monoisotopic Mass

324.37560 Da

IUPAC Name

tricosane

Traditional Name

tricosane

CAS Registry Number

638-67-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

InChI Key

FIGVVZUWCLSUEI-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
Abies sachalinensis	LOTUS Database	35616633
Abutilon indicum	LOTUS Database	35616633
Agave decipiens	LOTUS Database	35616633
Allium ampeloprasum	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Arabidopsis thaliana	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Aster scaber	LOTUS Database	35616633
Averrhoa carambola	Plant	KNApSAcK
Betula pubescens	LOTUS Database	35616633
Callitropsis nootkatensis	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Castanopsis cuspidata	LOTUS Database	35616633
Centaurea atropurpurea	Plant	KNApSAcK
Centaurea orientalis	Plant	KNApSAcK
Cestrum nocturnum	LOTUS Database	35616633
Chrysanthemum coronarium	LOTUS Database	35616633
Cistus creticus	Plant	KNApSAcK
Cistus monspeliensis	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Cryptotermes brevis	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dactylanthus taylorii	LOTUS Database	35616633
Daphne odora	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Euphorbia lactiflua	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Ginkgo biloba	LOTUS Database	35616633
Habrobracon hebetor	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Lilium pumilum	LOTUS Database	35616633
Litsea cubeba	Plant	KNApSAcK
Litsea monopetala	Plant	KNApSAcK
Manilkara bidentata	LOTUS Database	35616633
Micromeria cristata	LOTUS Database	35616633
Morina persica	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Phagnalon sordidum	Plant	KNApSAcK
Plantago ovata	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Populus alba	LOTUS Database	35616633
Primula halleri	Plant	KNApSAcK
Prunus laurocerasus	LOTUS Database	35616633
Pseudowintera colorata	LOTUS Database	35616633
Rosa gallica	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Sesbania grandiflora	LOTUS Database	35616633
Sideritis taurica	LOTUS Database	35616633
Solanum tuberosum	Plant	KNApSAcK
Spathiphyllum cannifolium	LOTUS Database	35616633
Symphytum tuberosum	Plant	KNApSAcK
Tanacetum macrophyllum	Plant	KNApSAcK
Taxus baccata	Plant	KNApSAcK
Tilia tomentosa	LOTUS Database	35616633
Tipuana tipu	Plant	KNApSAcK
Tripleurospermum maritimum	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Vanilla x tahitensis	LOTUS Database	35616633
Veronica spicata	Plant	KNApSAcK
Vitis vinifera	LOTUS Database	35616633
Zinnia elegans	LOTUS Database	35616633

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:32934 )
Hydrocarbons (LMFA11000589 )
an alkane (CPD-7947 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.3	ALOGPS
logP	10.69	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	107.63 m³·mol⁻¹	ChemAxon
Polarizability	48.38 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

HMDB ID

HMDB0061866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12534

PDB ID

Not Available

ChEBI ID

32934

Good Scents ID

Not Available

References

General References

Miguel MG, Nunes S, Cruz C, Duarte J, Antunes MD, Cavaco AM, Mendes MD, Lima AS, Pedro LG, Barroso JG, Figueiredo AC: Propolis volatiles characterisation from acaricide-treated and -untreated beehives maintained at Algarve (Portugal). Nat Prod Res. 2013 Apr;27(8):743-9. doi: 10.1080/14786419.2012.696261. Epub 2012 Jun 25. [PubMed:22724515 ]
Zito P, Sajeva M, Bruno M, Rosselli S, Maggio A, Senatore F: Essential oils composition of Periploca laevigata Aiton subsp. angustifolia (Labill.) Markgraf (Apocynaceae-Periplocoideae). Nat Prod Res. 2013;27(3):255-65. doi: 10.1080/14786419.2012.671319. Epub 2012 Mar 23. [PubMed:22439883 ]
Samejo MQ, Memon S, Bhanger MI, Khan KM: Comparison of chemical composition of Aerva javanica seed essential oils obtained by different extraction methods. Pak J Pharm Sci. 2013 Jul;26(4):757-60. [PubMed:23811454 ]
Belge B, Llovera M, Comabella E, Graell J, Lara I: Fruit cuticle composition of a melting and a nonmelting peach cultivar. J Agric Food Chem. 2014 Apr 16;62(15):3488-95. doi: 10.1021/jf5003528. Epub 2014 Apr 4. [PubMed:24673591 ]
Wheeler CA, Carde RT: Following in their footprints: cuticular hydrocarbons as overwintering aggregation site markers in Hippodamia convergens. J Chem Ecol. 2014 May;40(5):418-28. doi: 10.1007/s10886-014-0409-1. Epub 2014 Apr 1. [PubMed:24687179 ]
Cassagne C, Lessire R: Studies on alkane biosynthesis in epidermis of Allium porrum L. leaves. Direct synthesis of tricosane from lignoceric acid. Arch Biochem Biophys. 1974 Nov;165(1):274-80. doi: 10.1016/0003-9861(74)90165-9. [PubMed:4441076 ]
Sloutskin E, Sirota EB, Kraack H, Ocko BM, Deutsch M: Surface freezing in n-alkane solutions: the relation to bulk phases. Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Sep;64(3 Pt 1):031708. doi: 10.1103/PhysRevE.64.031708. Epub 2001 Aug 29. [PubMed:11580356 ]
Bernhardt PV, Bramley R, Geue RJ, Ralph SF, Sargeson AM: An expanded cavity hexaamine cage for copper(II). Dalton Trans. 2007 Mar 28;(12):1244-9. doi: 10.1039/b617153b. Epub 2007 Feb 19. [PubMed:17353957 ]

Showing NP-Card for Tricosane (NP0044903)

MOL for NP0044903 (Tricosane)

3D MOL for NP0044903 (Tricosane)

3D SDF for NP0044903 (Tricosane)

3D-SDF for NP0044903 (Tricosane)

PDB for NP0044903 (Tricosane)

3D PDB for NP0044903 (Tricosane)

SMILES for NP0044903 (Tricosane)

INCHI for NP0044903 (Tricosane)

Structure for NP0044903 (Tricosane)

3D Structure for NP0044903 (Tricosane)