NP-MRD: Showing NP-Card for Phytane (NP0084343)

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Record Information

Version

2.0

Created at

2022-04-29 05:06:08 UTC

Updated at

2022-04-29 05:06:08 UTC

NP-MRD ID

NP0084343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phytane

Description

Phytane belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Thus, phytane is considered to be an isoprenoid lipid molecule. Phytane is found in Carica papaya , Cynomorium songaricum and Polygonum minus. Phytane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.7106   -1.2324   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5052   -0.7476    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -0.3716   -0.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0366    0.7317   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.2678    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.6706    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.1986    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2189    1.3109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4091    1.3829    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.9590    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.7868   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.1025   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.0601   -1.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6742   -1.3067   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.6829   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.6494   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.2570   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    0.5713    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9002    1.2602    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487   -0.8897    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -1.7301    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -1.8866   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -0.3393   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594    0.1418    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042   -1.5311    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -1.2224   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    1.4399   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021    0.3069   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    1.3387   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.5578   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    1.1651    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.7015    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -0.8798    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    0.7136    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.9313    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.5605    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.9003    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    1.2091   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    2.1789    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.5613    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.6602    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.8032   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -0.4700    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.0959   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.1706   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    0.7210   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.7597   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -1.3032   -3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.9633   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.7319   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.0304    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.2046   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.4077   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    1.2480   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    2.3283   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.7158    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    0.5436    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.7865    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    2.0642    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -1.1672    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -1.1797   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -1.4858    1.0066 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  6
  4 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  1
  9 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  6
 14 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  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  END

  Mrv1533004241512562D          

 20 19  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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
  3  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
  8 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
 13 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
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3

> <INCHI_KEY>
GGYKPYDKXLHNTI-UHFFFAOYSA-N

> <FORMULA>
C20H42

> <MOLECULAR_WEIGHT>
282.556

> <EXACT_MASS>
282.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.060972328917444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14-tetramethylhexadecane

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
8.724900928

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.61259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   6.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   6.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
Phytan	ChEBI

Chemical Formula

C₂₀H₄₂

Average Mass

282.5560 Da

Monoisotopic Mass

282.32865 Da

IUPAC Name

2,6,10,14-tetramethylhexadecane

Traditional Name

phytane

CAS Registry Number

Not Available

SMILES

CCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3

InChI Key

GGYKPYDKXLHNTI-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
Carica papaya L.	Plant	KNApSAcK
Cynomorium songaricum	LOTUS Database	35616633
Polygonum minus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Branched alkanes

Substituents

Acyclic diterpenoid
Branched alkane
Acyclic alkane
Saturated hydrocarbon
Alkane
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diterpene (CHEBI:48937 )
Acyclic diterpenoids (LMPR0104010019 )

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	9.09	ALOGPS
logP	8.72	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.61 m³·mol⁻¹	ChemAxon
Polarizability	40.06 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

Phytane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48937

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phytane (NP0084343)

MOL for NP0084343 (Phytane)

3D MOL for NP0084343 (Phytane)

3D SDF for NP0084343 (Phytane)

3D-SDF for NP0084343 (Phytane)

PDB for NP0084343 (Phytane)

3D PDB for NP0084343 (Phytane)

SMILES for NP0084343 (Phytane)

INCHI for NP0084343 (Phytane)

Structure for NP0084343 (Phytane)

3D Structure for NP0084343 (Phytane)