NP-MRD: Showing NP-Card for (3R,7R,11R)-1-Phytanoic acid (NP0086523)

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Record Information

Version

2.0

Created at

2022-05-11 16:23:15 UTC

Updated at

2022-05-11 16:23:15 UTC

NP-MRD ID

NP0086523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,7R,11R)-1-Phytanoic acid

Description

3D,7D,11D-Phytanic acid, also known as 3D,7D,11D-phytanate or D,D,D-phytanic acid, 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. 3D,7D,11D-Phytanic acid is an isomer of Phytanic acid, an unusual 20-carbon branched-chain fatty acid; Phytanic acid accumulates in blood and tissues of patients with Refsum disease (RD, an inborn error of lipid metabolism inherited as an autosomal recessive trait (OMIM 266500 )), and is a reliable identifier of RD from a large number of other neurological disorders. 3D,7D,11D-Phytanic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3D,7D,11D-Phytanic acid has been detected, but not quantified in, milk and milk products. This could make 3D,7D,11D-phytanic acid a potential biomarker for the consumption of these foods. Phytanic acid is a 3-methyl fatty acid that cannot be beta-oxidized directly, and first undergoes an alpha-oxidation a reaction catalyzed by the enzyme phytanoyl-CoA hydroxylase, which is deficient in RD, the only true disorder of phytanic acid alpha-oxidation. Phytanic acid also accumulates in a number of other disorders with a very different clinical course: Disorders of peroxisome biogenesis (Zellweger syndrome (OMIM 214100 ), neonatal adrenoleukodystrophy (OMIM 202370 ), infantile Refsum disease (OMIM 266510 )) and rhizomelic chondrodysplasia punctata, type 1 (OMIM 215100 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.4651    0.1442   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2625    0.6118    0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8119    0.7880    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -0.5235    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -1.0496   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.3017   -1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.1443   -1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6268    1.0341   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.0522   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.9110   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.3495    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.3562    0.9536 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0382   -1.7534    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.6784    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.9345    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.2086    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    0.1859    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8021   -1.0920   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    1.1895   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461    1.5271   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    0.7780   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    2.6655   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2786    0.9145   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1340   -0.1178   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8943   -0.7647   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    1.5835    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    1.8193    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096    0.0010    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    0.7932    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028   -1.3806    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -0.3069    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -1.5032   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -2.0035   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.5756   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.9821   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.7349   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    1.8956   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.6105    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.5752   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.7977   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -1.5793   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -1.9440   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.3380   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.7603    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.8005    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -0.0262    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.9639    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -2.0612    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -2.4168    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.5489   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    1.6913    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    1.8777   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    1.2406    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.6506   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -0.9895    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890    0.5435    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -1.0749   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -1.1204    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.9967   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    0.7432   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    2.1410   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4238    2.6851    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  6
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  1
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END


  Mrv0541 02231218312D          

 22 21  0  0  1  0            999 V2000
   22.4078  -11.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6934  -12.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064  -11.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5484  -11.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6919  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9775  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1209  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8340  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8354  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5499  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643  -11.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4051  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5484  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9789  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6934  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1

> <INCHI_KEY>
RLCKHJSFHOZMDR-GUDVDZBRSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.961424096590854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.404659163

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.040832283720321

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      41.828 -21.010   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      40.494 -23.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      32.492 -21.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.157 -21.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.158 -21.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.491 -21.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.825 -21.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.826 -21.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.823 -21.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.159 -21.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.490 -21.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.493 -21.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.492 -23.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.827 -21.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.156 -21.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.157 -23.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.822 -21.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.161 -21.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.827 -23.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.489 -21.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.822 -23.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.494 -21.780   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    5    8   13                                                  
CONECT    4    6    9   16                                                  
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    3   10                                                       
CONECT    9    4   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   14                                                       
CONECT   13    3                                                            
CONECT   14   12   18   19                                                  
CONECT   15   11   17                                                       
CONECT   16    4                                                            
CONECT   17   15   20   21                                                  
CONECT   18   14   22                                                       
CONECT   19   14                                                            
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22    1    2   18                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
3D,7D,11D-Phytanate	Generator
((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoate	HMDB
((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoic acid	HMDB
3,7,11,15-Tetramethyl-D,D,D-hexadecanoate	HMDB
3,7,11,15-Tetramethyl-D,D,D-hexadecanoic acid	HMDB
3,7,11,15-Tetramethyl-[3R-(3R,7R,11R*)]-hexadecanoate	HMDB
3,7,11,15-Tetramethyl-[3R-(3R,7R,11R*)]-hexadecanoic acid	HMDB
D,D,D-Phytanate	HMDB
D,D,D-Phytanic acid	HMDB
(3R,7R,11R)-1-Phytanoate	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Mass

312.5304 Da

Monoisotopic Mass

312.30283 Da

IUPAC Name

(3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

Traditional Name

phytanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(O)=O

InChI Identifier

InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1

InChI Key

RLCKHJSFHOZMDR-GUDVDZBRSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.28	ALOGPS
logP	7.4	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	40.96 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

HMDB0000417

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013514

KNApSAcK ID

Not Available

Chemspider ID

8556273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5406

PubChem Compound

10380830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3R,7R,11R)-1-Phytanoic acid (NP0086523)

MOL for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

3D MOL for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

3D SDF for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

3D-SDF for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

PDB for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

3D PDB for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

SMILES for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

INCHI for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

Structure for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)

3D Structure for NP0086523 ((3R,7R,11R)-1-Phytanoic acid)