Pristane (CHEM028522)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:31:06 UTC
Update Date2016-11-09 01:18:42 UTC
Accession NumberCHEM028522
Identification
Common NamePristane
ClassSmall Molecule
DescriptionA norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bute hydrocarbonChEBI
NorphytanChEBI
NorphytaneChEBI
PristanChEBI
2,6,10,14-TetramethylpentadecaneHMDB
meso-FormHMDB
2,6,10,14-Tetramethyl-pentadecaneMeSH, HMDB
TetramethylpentadecaneMeSH, HMDB
Chemical FormulaC19H40
Average Molecular Mass268.521 g/mol
Monoisotopic Mass268.313 g/mol
CAS Registry Number1921-70-6
IUPAC Name2,6,10,14-tetramethylpentadecane
Traditional Namepristane
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI IdentifierInChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3
InChI KeyXOJVVFBFDXDTEG-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Branched alkane
  • Acyclic alkane
  • Saturated hydrocarbon
  • Alkane
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.6e-06 g/LALOGPS
logP8.74ALOGPS
logP8.28ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity89.01 m³·mol⁻¹ChemAxon
Polarizability38.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7940000000-f161d3b0cac0d0b3fff6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-7a9f9e9a380d19a65807Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-8980000000-86d1e1cb97038e74343dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9310000000-dbfea1acb3fba5ed0e3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-cd4c4ac8314c5c9a06c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-75e05cb65779d8dd3557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0py1-4970000000-2c56e2fb8aeaa6a4824aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0390000000-4035884e6cc3e20e5e3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2190000000-eeee02574e811661d532Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9310000000-c97040fc74e257025d72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-a0e933c8a0587a50dca2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034497
FooDB IDFDB012991
Phenol Explorer IDNot Available
KNApSAcK IDC00053576
BiGG IDNot Available
BioCyc IDCPD-15252
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPristane
Chemspider ID15182
ChEBI ID53181
PubChem Compound ID15979
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21725847
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22076633
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22160928
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22391806
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22422888
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22678902
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22702720
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22917079
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22933628
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23249408
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23342358
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23450347
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=9574571
14. Lanza S, Bruno G, Nicolo F, Callipari G, Tresoldi G: Trinuclear heterobimetallic complexes with binucleating dithioxamides: stereoselective synthesis and solution behavior involving Pd-N bond rupture. Inorg Chem. 2003 Jul 28;42(15):4545-52.
15. Watanabe K, Klostermeyer H: [Formation of dehydroalanine, lanthionine and lysinoalanine during heat treatment of beta-lactoglobuline A (author's transl)]. Z Lebensm Unters Forsch. 1977 Jun 30;164(2):77-9.
16. Wang C, Armstrong DW, Chang CD: Rapid baseline separation of enantiomers and a mesoform of all-trans-astaxanthin, 13-cis-astaxanthin, adonirubin, and adonixanthin in standards and commercial supplements. J Chromatogr A. 2008 Jun 20;1194(2):172-7. doi: 10.1016/j.chroma.2008.04.063. Epub 2008 May 1.
17. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
18. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
19. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
20. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
21. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
22. The lipid handbook with CD-ROM