Pristanal (CHEM035286)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:38:05 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035286
Identification
Common NamePristanal
ClassSmall Molecule
DescriptionPristanal 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, pristanal is considered to be an isoprenoid lipid molecule. Pristanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pristanal can be converted into pristanic acid through the action of the enzyme fatty aldehyde dehydrogenase. In cattle, pristanal is involved in the metabolic pathway called the phytanic Acid peroxisomal oxidation pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6,10,14-TetramethylpentadecanalChEBI
(2R)-PristanalHMDB
(2R,6R,10R)-2,6,10,14-TetramethylpentadecanalHMDB
(2S)-PristanalHMDB
(2S,6R,10R)-2,6,10,14-TetramethylpentadecanalHMDB
2(R)-PristanalHMDB
2(S)-PristanalHMDB
2RPR-Al (2R,6R,10R,14)-tetramethylpentadecanalHMDB
2SPR-AlHMDB
Chemical FormulaC19H38O
Average Molecular Mass282.504 g/mol
Monoisotopic Mass282.292 g/mol
CAS Registry Number105373-75-9
IUPAC Name2,6,10,14-tetramethylpentadecanal
Traditional Namepristanal
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C=O
InChI IdentifierInChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3
InChI KeyIZJRIIWUSIGEAJ-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
  • Fatty aldehyde
  • Fatty acyl
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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 Solubility1.7e-05 g/LALOGPS
logP7.79ALOGPS
logP7.06ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)16.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity89.78 m³·mol⁻¹ChemAxon
Polarizability38.06 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, Positivesplash10-067l-6940000000-92eea11a4ee17a868449Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-e6bb3c75007615689c57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ayi-9760000000-b0b1ff6d42edf755a92fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9310000000-97899f565140e079d0ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-3c966a223d603742f355Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-8eda93a79a842a9a37caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9240000000-5e254cf1636165308b96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-b6ba81f0eb58de0f8042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-10382921dc6d5ef46e72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kur-2590000000-2f74d39f42cf441c367eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3290000000-c34f796fefe80e714371Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mr-9610000000-7a9564f8dcd28f76b828Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9000000000-69d4c995218aa5f3e55bSpectrum
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 IDHMDB0001958
FooDB IDFDB022765
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID2364547
BioCyc IDNot Available
METLIN ID6402
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13628282
ChEBI ID49189
PubChem Compound ID14671060
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Jung, Michael E.; Liu, Ching Yang. Efficient synthesis of a head-to-head isoprenoid geochemical biomarker from phytol. Journal of Organic Chemistry (1986), 51(26), 5446-7.