NP-MRD: Showing NP-Card for 3-Methylheneicosane (NP0044955)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:46 UTC

Updated at

2022-03-10 22:17:19 UTC

NP-MRD ID

NP0044955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methylheneicosane

Description

3-Methylheneicosane is a methylated derivative of heneicosane (CH3-[CH2]19-CH3). Heneicosane 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. Heneicosane is considered to be a hydrocarbon lipid molecule and, as such, a very hydrophobic molecule, practically insoluble in water and relatively neutral. It is an alkane and waxy tasting compound. Heneicosane is a pheromone used by the queen or king termites from the Reticulitermes flavipes species (PMID: 29555778 ). Heneicosane also acts as a mosquito attractant, especially for those in the genus¬¨‚Ä†Aedes¬¨‚Ä†and can be used in mosquito baits (PMID: 19018567 ). Heneicosane is one of the major components of the safflower flower essential oil (Carthamus tinctorius) (PMID: 23371463 ). Furthermore, 3-methylheneicosane is one of many hydrocarbons that are known in Cannabis plants (PMID: 6991645 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.8760    0.7026    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347   -0.0676    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006   -1.1140    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.7622    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.2060   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -1.1635   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -0.4792   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -0.0521   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -1.2005   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.7767   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.1847   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    0.6239   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.5718   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.0977    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.9845    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    0.1940    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.8977    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.7056    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -0.0145    1.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8103   -0.0951    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.5911   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    0.1625   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    0.1439   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706    0.9395    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3216    1.6698    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460    0.6062    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7562   -0.5484    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -1.6293    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0386   -1.9759    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.7275    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -0.1327    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.0795    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624    0.7754   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374   -1.5128   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -2.0716   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    0.4085   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -1.2310   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.4272   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7649   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -1.8888   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -1.7175   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -1.6514   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.2424   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.1497   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.2103   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.2953   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.1526   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    2.4348   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.0662    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    2.5770   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    2.8205    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.2457   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    1.3499    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    0.8621    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.2754    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -1.4891    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -1.6633    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -1.6773    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.1235    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    1.0826    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    0.3551    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    0.5159    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -1.1475    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -0.5283   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -1.6583   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -0.1269   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427    1.2508   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -0.1873   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 16 54  1  0
 16 55  1  0
 15 52  1  0
 15 53  1  0
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  7 36  1  0
  7 37  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652307312018382D          

 23 22  0  0  1  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5855   -4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  1  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CC)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
OSJUENOXPFOHLF-QFIPXVFZSA-N

> <FORMULA>
C22H46

> <MOLECULAR_WEIGHT>
310.61

> <EXACT_MASS>
310.359951481

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8887602495465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-methylhenicosane

> <ALOGPS_LOGP>
10.19

> <JCHEM_LOGP>
10.086686964

> <ALOGPS_LOGS>
-7.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
102.97179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-methylhenicosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JUL-20         0                                  
HETATM    1  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.693  -8.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.691  -9.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.693  -9.899   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      44.026  -9.129   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   22                                                            
CONECT    4    1    6                                                       
CONECT    5    2   22                                                       
CONECT    6    4    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   22                                                       
CONECT   22    3    5   21   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₆

Average Mass

310.6100 Da

Monoisotopic Mass

310.35995 Da

IUPAC Name

(3S)-3-methylhenicosane

Traditional Name

(3S)-3-methylhenicosane

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3/t22-/m0/s1

InChI Key

OSJUENOXPFOHLF-QFIPXVFZSA-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
Cannabis sativa	NULL	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

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	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.19	ALOGPS
logP	10.09	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	18	ChemAxon
Refractivity	102.97 m³·mol⁻¹	ChemAxon
Polarizability	45.89 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124514334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Methylheneicosane (NP0044955)

MOL for NP0044955 (3-Methylheneicosane)

3D MOL for NP0044955 (3-Methylheneicosane)

3D SDF for NP0044955 (3-Methylheneicosane)

3D-SDF for NP0044955 (3-Methylheneicosane)

PDB for NP0044955 (3-Methylheneicosane)

3D PDB for NP0044955 (3-Methylheneicosane)

SMILES for NP0044955 (3-Methylheneicosane)

INCHI for NP0044955 (3-Methylheneicosane)

Structure for NP0044955 (3-Methylheneicosane)

3D Structure for NP0044955 (3-Methylheneicosane)