NP-MRD: Showing NP-Card for Pentacosane (NP0044904)

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Record Information

Version

2.0

Created at

2022-03-10 18:46:07 UTC

Updated at

2022-03-10 22:22:01 UTC

NP-MRD ID

NP0044904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentacosane

Description

N-Pentacosane, also known as CH3-[CH2]23-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. N-pentacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. N-Pentacosane has been detected in coconuts, avocado, ginkgo nuts, cardamoms, and lindens. This could make n-pentacosane a potential biomarker for the consumption of these foods. Pentacosane is also present in the essential oil of cannbis obtained by extraction and steam distillation (PMID: 6991645 ). N-Pentacosane is also found in cannabis smoke and is volatilized during the combustion of cannabis (https://Doi.Org/10.1007/978-1-59259-947-9_2).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.0490    1.0556    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7230    1.6933    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999    0.8037   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392   -0.0632   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -1.1851   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383   -1.1051    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -0.1438    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.3534    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.6843    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -1.9348    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.8784   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -2.1399   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.1600   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    0.2594   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.2442   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.9475   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.9883   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    1.8002   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.4608   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    0.2981   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    1.3138   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    1.3053    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.0131    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -0.3562    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927   -1.6670    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4434    0.0277    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9302    1.6088    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2468    1.0518    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8785    2.4693    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848    2.3991   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4171    1.5046   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    0.1921   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    0.6166   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709   -0.5094   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -1.9503   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707   -1.7788   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -2.1456    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383   -1.1599    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    0.9218    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450   -0.1880    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    0.4117    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -0.1611   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -2.4903    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.7878    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.1876    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -2.9157    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.8811   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -2.6222   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -3.1538   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -2.0392   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -1.3991   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2409    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.5131   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.2793   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.2501    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    2.2464   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.0451   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.0033   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.9128    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    3.0128   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    2.5986   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.9141   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    0.2723    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.3375   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    0.4515   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -0.7310   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    1.0929   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    2.3301   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    1.6647    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    2.0783    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759   -0.8395    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    0.1258    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023   -0.5031   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    0.4480    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -1.4473    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -2.2617    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959   -2.2320    0.5330 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
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
M  END


  Mrv1652303202019022D          

 25 24  0  0  0  0            999 V2000
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    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
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
YKNWIILGEFFOPE-UHFFFAOYSA-N

> <FORMULA>
C25H52

> <MOLECULAR_WEIGHT>
352.6804

> <EXACT_MASS>
352.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67231012120804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosane

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
11.577942527666666

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.82719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosane

> <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      50.750 -15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.416 -14.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.083 -15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.749 -14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.415 -15.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.082 -14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.748 -15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.414 -14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.081 -15.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.747 -14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413 -15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.079 -14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.746 -15.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.412 -14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.078 -15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.745 -14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.411 -15.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.077 -14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.744 -15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.410 -14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.076 -15.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084 -14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.417 -15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.751 -14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.085 -15.441   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
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   21                                                       
CONECT   21   20                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]23-CH3	ChEBI
N-Pentacosane	ChEBI

Chemical Formula

C₂₅H₅₂

Average Mass

352.6804 Da

Monoisotopic Mass

352.40690 Da

IUPAC Name

pentacosane

Traditional Name

pentacosane

CAS Registry Number

629-99-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

InChI Key

YKNWIILGEFFOPE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Abutilon indicum	LOTUS Database	35616633
Achillea biebersteinii	LOTUS Database	35616633
Agave decipiens	LOTUS Database	35616633
Allium ampeloprasum	LOTUS Database	35616633
Ampelopsis japonica	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Antitrogus consanguineus	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Azadirachta indica	Plant	KNApSAcK
Callitropsis nootkatensis	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Capparis decidua	LOTUS Database	35616633
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Castanopsis cuspidata	LOTUS Database	35616633
Centaurea atropurpurea	Plant	KNApSAcK
Centaurea orientalis	Plant	KNApSAcK
Cestrum nocturnum	LOTUS Database	35616633
Chrysanthemum coronarium	LOTUS Database	35616633
Cistus albidus	LOTUS Database	35616633
Cistus creticus	Plant	KNApSAcK
Citrus aurantium	LOTUS Database	35616633
Citrus maxima	LOTUS Database	35616633
Clematis montana	LOTUS Database	35616633
Clerodendron cyrtophyllum	Plant	KNApSAcK
Clerodendrum bungei	LOTUS Database	35616633
Clusia spiritu-sanctensis	Plant	KNApSAcK
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Convolvulus arvensis	LOTUS Database	35616633
Cryptotermes brevis	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dactylanthus taylorii	LOTUS Database	35616633
Daphne papyracea	LOTUS Database	35616633
Dematophora necatrix	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Diplotaxis harra	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Euphorbia lactiflua	LOTUS Database	35616633
Euphorbia piscatoria	LOTUS Database	35616633
Frullania scandens	Plant	KNApSAcK
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Habrobracon hebetor	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hypericum maculatum	LOTUS Database	35616633
Lilium pumilum	LOTUS Database	35616633
Litsea cubeba	Plant	KNApSAcK
Litsea monopetala	Plant	KNApSAcK
Lysimachia fordiana	LOTUS Database	35616633
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Morina persica	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Origanum adanense	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phagnalon sordidum	Plant	KNApSAcK
Phytolacca acinosa	LOTUS Database	35616633
Plantago asiatica	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633
Populus tomentosa	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Prunus persica	-	KNApSAcK
Pseudowintera colorata	LOTUS Database	35616633
Rosa gallica	LOTUS Database	35616633
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Santalum album	Plant	KNApSAcK
Saussurea involucrata	LOTUS Database	35616633
Scolochloa festucacea	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Sesbania grandiflora	LOTUS Database	35616633
Sinapis alba	Plant	KNApSAcK
Solanum tuberosum	Plant	KNApSAcK
Spathiphyllum cannifolium	LOTUS Database	35616633
Tanacetum macrophyllum	Plant	KNApSAcK
Taxus baccata	Plant	KNApSAcK
Taxus wallichiana	Plant	KNApSAcK
Teucrium polium	LOTUS Database	35616633
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tilia tomentosa	LOTUS Database	35616633
Trifolium pratense	Plant	KNApSAcK
Tripleurospermum maritimum	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Typha angustata	Plant	KNApSAcK
Typha angustifolia	Plant	KNApSAcK
Typha domingensis	LOTUS Database	35616633
Vanilla madagascariensis	LOTUS Database	35616633
Veronica spicata	Plant	KNApSAcK
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:32938 )
Hydrocarbons (LMFA11000582 )
an alkane (CPD-7944 )

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	10.55	ALOGPS
logP	11.58	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	116.83 m³·mol⁻¹	ChemAxon
Polarizability	52.67 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004730

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-7944

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12406

PDB ID

Not Available

ChEBI ID

32938

Good Scents ID

Not Available

References

General References

Kumari R, Mallavarapu GR, Jain VK, Kumar S: Chemical composition of the fatty oils of the seeds of Cleome viscosa accessions. Nat Prod Commun. 2012 Oct;7(10):1363-4. [PubMed:23157011 ]
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 ]
Nakashima Y, Birkett MA, Pye BJ, Pickett JA, Powell W: The role of semiochemicals in the avoidance of the seven-spot ladybird, Coccinella septempunctata, by the aphid parasitoid, Aphidius ervi. J Chem Ecol. 2004 Jun;30(6):1103-16. doi: 10.1023/b:joec.0000030266.81665.19. [PubMed:15303317 ]
Nakashima Y, Birkett MA, Pye BJ, Powell W: Chemically mediated intraguild predator avoidance by aphid parasitoids: interspecific variability in sensitivity to semiochemical trails of ladybird predators. J Chem Ecol. 2006 Sep;32(9):1989-98. doi: 10.1007/s10886-006-9123-y. Epub 2006 Aug 11. [PubMed:16902824 ]
Nesseem DI, Michel CG: Development and characterization of local anti-inflammatory implantation for the controlled release of the hexane extract of the flower-heads of Euryops pectinatus L. (Cass.). Drug Discov Ther. 2011 Apr;5(2):96-106. doi: 10.5582/ddt.2011.v5.2.96. [PubMed:22466147 ]
Walia M, Mann TS, Kumar D, Agnihotri VK, Singh B: Chemical Composition and In Vitro Cytotoxic Activity of Essential Oil of Leaves of Malus domestica Growing in Western Himalaya (India). Evid Based Complement Alternat Med. 2012;2012:649727. doi: 10.1155/2012/649727. Epub 2012 Apr 29. [PubMed:22619691 ]
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 ]
Zhou X, Xin ZJ, Lu XH, Yang XP, Zhao MR, Wang L, Liang JP: High efficiency degradation crude oil by a novel mutant irradiated from Dietzia strain by 12C6+ heavy ion using response surface methodology. Bioresour Technol. 2013 Jun;137:386-93. doi: 10.1016/j.biortech.2013.03.097. Epub 2013 Mar 29. [PubMed:23603188 ]
Usami A, Kashima Y, Marumoto S, Miyazawa M: Characterization of aroma-active compounds in dry flower of Malva sylvestris L. by GC-MS-O analysis and OAV calculations. J Oleo Sci. 2013;62(8):563-70. doi: 10.5650/jos.62.563. [PubMed:23985485 ]
Marrufo T, Nazzaro F, Mancini E, Fratianni F, Coppola R, De Martino L, Agostinho AB, De Feo V: Chemical composition and biological activity of the essential oil from leaves of Moringa oleifera Lam. cultivated in Mozambique. Molecules. 2013 Sep 9;18(9):10989-1000. doi: 10.3390/molecules180910989. [PubMed:24022760 ]
Qiu Q, Zhen HS, Huang PQ: [Study on volatile components from flowers of Gymnema sylvestre]. Zhong Yao Cai. 2013 Apr;36(4):575-7. [PubMed:24134005 ]
Chino H, Katase H, Downer RG, Takahashi K: Diacylglycerol-carrying lipoprotein of hemolymph of the American cockroach: purification, characterization, and function. J Lipid Res. 1981 Jan;22(1):7-15. [PubMed:7217787 ]

Showing NP-Card for Pentacosane (NP0044904)

MOL for NP0044904 (Pentacosane)

3D MOL for NP0044904 (Pentacosane)

3D SDF for NP0044904 (Pentacosane)

3D-SDF for NP0044904 (Pentacosane)

PDB for NP0044904 (Pentacosane)

3D PDB for NP0044904 (Pentacosane)

SMILES for NP0044904 (Pentacosane)

INCHI for NP0044904 (Pentacosane)

Structure for NP0044904 (Pentacosane)

3D Structure for NP0044904 (Pentacosane)