NP-MRD: Showing NP-Card for Pristanic acid (NP0086522)

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Record Information

Version

2.0

Created at

2022-05-11 16:23:13 UTC

Updated at

2022-05-11 16:23:13 UTC

NP-MRD ID

NP0086522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pristanic acid

Description

Pristanic acid, also known as acide pristanique or pristaninsaeure, 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. Pristanic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In humans, pristanic acid is involved in oxidation of branched-chain fatty acids. Outside of the human body, Pristanic acid has been detected, but not quantified in, fats and oils and milk and milk products. This could make pristanic acid a potential biomarker for the consumption of these foods. At physiological concentrations pristanic acid is a natural ligand for PPARalpha. Pristanic acid, with regard to humans, has been found to be associated with several diseases such as rhizomelic chondrodysplasia punctata, adrenoleukodystrophy, neonatal, and alpha-methylacyl-coa racemase deficiency; pristanic acid has also been linked to the inborn metabolic disorder peroxisomal biogenesis defect. Together with phytanic acid, pristanic acid accumulates in several inherited disorders such as Zellweger syndrome. Pristanic acid is found in Homo sapiens. Pristanic acid was first documented in 1994 (PMID: 7957386). It is present at micromolar concentrations in the plasma of healthy individuals (PMID: 11861706) (PMID: 9819701) (PMID: 12917210) (PMID: 11060359).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 58  0  0  0  0  0  0  0  0999 V2000
   -3.9879   -1.5606   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -1.2769   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1953   -0.5072   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -0.4003    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.1534    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.3998    2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.8918    1.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222    1.6079    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    0.6327    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -0.1854    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -0.4870    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.6209   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7980    1.5702   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.0222   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.9459   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.2487   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -0.5852   -1.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7163   -1.1955   -2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844    0.1981   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    0.2476   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.8878    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -2.4012   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.6802   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -1.8314   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -2.2138   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354   -0.7286   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -0.7332   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178    0.5630   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.2593    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.5872    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -1.4127    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -2.0922    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.0596    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.2337    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.5488    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    2.0425    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.4294    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.8843    3.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.2114    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    1.6677    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.1955    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    0.2216    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.2055   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.1248    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    1.2329    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.6022   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    1.1706   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.8009   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.6789   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.7462   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    1.6949   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.5053   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.0575   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.3778   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -1.4523   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -1.9194   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -1.6398   -2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.3718   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    0.4279    1.5954 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 21  1  0
 19 20  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END


  Mrv1652305231920232D          

 21 20  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
    6.7105    5.5243    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
    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
    9.5684    5.5243    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
   10.9974    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
   12.4263    5.5243    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
   13.8552    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
   15.2842    5.5243    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   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
  2  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
  7  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
 12 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)

> <INCHI_KEY>
PAHGJZDQXIOYTH-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.511

> <EXACT_MASS>
298.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.822272987812994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14-tetramethylpentadecanoic acid

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.2160576800000005

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793865317857

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.70289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pristanic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         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      12.526  10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   8.002   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      17.861  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.002   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      23.196  10.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   8.002   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      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.531  10.312   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
2,6,10,14-Tetramethyl-pentadecansaeure	ChEBI
2,6,10,14-Tetramethylpentadecylic acid	ChEBI
Acide pristanique	ChEBI
Acido pristanico	ChEBI
Pristaninsaeure	ChEBI
2,6,10,14-Tetramethylpentadecylate	Generator
Pristanate	Generator
(2S)-Pristanic acid	HMDB
(2S,6R,10R)-2,6,10,14-Tetramethylpentadecanoate	HMDB
(2S,6R,10R)-2,6,10,14-Tetramethylpentadecanoic acid	HMDB
(2S,6R,10R)-Pristanic acid	HMDB
2,6,10,14-Tetramethylpentadecanoate	HMDB
2,6,10,14-Tetramethylpentadecanoic acid	HMDB
Pristanate:(2S,6R,10R)-pristanate	HMDB

Chemical Formula

C₁₉H₃₈O₂

Average Mass

298.5110 Da

Monoisotopic Mass

298.28718 Da

IUPAC Name

2,6,10,14-tetramethylpentadecanoic acid

Traditional Name

pristanic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O

InChI Identifier

InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)

InChI Key

PAHGJZDQXIOYTH-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
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
Homo sapiens	LOTUS Database	35616633
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

long-chain fatty acid (CHEBI:51340 )
branched-chain saturated fatty acid (CHEBI:51340 )
methyl-branched fatty acid (CHEBI:51340 )
Acyclic diterpenoids (LMPR0104010022 )

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	6.9	ALOGPS
logP	7.22	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	5	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	13	ChemAxon
Refractivity	90.7 m³·mol⁻¹	ChemAxon
Polarizability	38.82 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

HMDB0000795

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012993

KNApSAcK ID

Not Available

Chemspider ID

110458

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

51340

Good Scents ID

Not Available

References

General References

McLean BN, Allen J, Ferdinandusse S, Wanders RJ: A new defect of peroxisomal function involving pristanic acid: a case report. J Neurol Neurosurg Psychiatry. 2002 Mar;72(3):396-9. doi: 10.1136/jnnp.72.3.396. [PubMed:11861706 ]
Verhoeven NM, Wanders RJ, Poll-The BT, Saudubray JM, Jakobs C: The metabolism of phytanic acid and pristanic acid in man: a review. J Inherit Metab Dis. 1998 Oct;21(7):697-728. doi: 10.1023/a:1005476631419. [PubMed:9819701 ]
Wanders RJ, Barth PG, Schutgens RB, Tager JM: Clinical and biochemical characteristics of peroxisomal disorders: an update. Eur J Pediatr. 1994;153(7 Suppl 1):S44-8. doi: 10.1007/BF02138777. [PubMed:7957386 ]
Mobley JA, Leav I, Zielie P, Wotkowitz C, Evans J, Lam YW, L'Esperance BS, Jiang Z, Ho SM: Branched fatty acids in dairy and beef products markedly enhance alpha-methylacyl-CoA racemase expression in prostate cancer cells in vitro. Cancer Epidemiol Biomarkers Prev. 2003 Aug;12(8):775-83. [PubMed:12917210 ]
Ferdinandusse S, Denis S, IJlst L, Dacremont G, Waterham HR, Wanders RJ: Subcellular localization and physiological role of alpha-methylacyl-CoA racemase. J Lipid Res. 2000 Nov;41(11):1890-6. [PubMed:11060359 ]

Showing NP-Card for Pristanic acid (NP0086522)

MOL for NP0086522 (Pristanic acid)

3D MOL for NP0086522 (Pristanic acid)

3D SDF for NP0086522 (Pristanic acid)

3D-SDF for NP0086522 (Pristanic acid)

PDB for NP0086522 (Pristanic acid)

3D PDB for NP0086522 (Pristanic acid)

SMILES for NP0086522 (Pristanic acid)

INCHI for NP0086522 (Pristanic acid)

Structure for NP0086522 (Pristanic acid)

3D Structure for NP0086522 (Pristanic acid)