Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:20:41 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034497
Secondary Accession Numbers
  • HMDB34497
Metabolite Identification
Common Namemeso-Pristane
Descriptionmeso-Pristane, also known as norphytan or bute hydrocarbon, 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. Based on a literature review a significant number of articles have been published on meso-Pristane.
Structure
Data?1563862571
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 Weight268.5209
Monoisotopic Molecular Weight268.31300128
IUPAC Name2,6,10,14-tetramethylpentadecane
Traditional Namepristane
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point296.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.3e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+169.67431661259
DarkChem[M-H]-167.22231661259
DeepCCS[M+H]+176.95730932474
DeepCCS[M-H]-174.59930932474
DeepCCS[M-2H]-208.59130932474
DeepCCS[M+Na]+183.82530932474
AllCCS[M+H]+181.832859911
AllCCS[M+H-H2O]+178.932859911
AllCCS[M+NH4]+184.532859911
AllCCS[M+Na]+185.332859911
AllCCS[M-H]-179.532859911
AllCCS[M+Na-2H]-181.332859911
AllCCS[M+HCOO]-183.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
meso-PristaneCC(C)CCCC(C)CCCC(C)CCCC(C)C1602.2Standard polar33892256
meso-PristaneCC(C)CCCC(C)CCCC(C)CCCC(C)C1712.8Standard non polar33892256
meso-PristaneCC(C)CCCC(C)CCCC(C)CCCC(C)C1692.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - meso-Pristane GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7940000000-f161d3b0cac0d0b3fff62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - meso-Pristane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 10V, Positive-QTOFsplash10-014i-0190000000-7a9f9e9a380d19a658072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 20V, Positive-QTOFsplash10-066r-8980000000-86d1e1cb97038e74343d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 40V, Positive-QTOFsplash10-0a4i-9310000000-dbfea1acb3fba5ed0e3e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 10V, Negative-QTOFsplash10-014i-0090000000-cd4c4ac8314c5c9a06c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 20V, Negative-QTOFsplash10-014i-0090000000-75e05cb65779d8dd35572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 40V, Negative-QTOFsplash10-0py1-4970000000-2c56e2fb8aeaa6a4824a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 10V, Negative-QTOFsplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 20V, Negative-QTOFsplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 40V, Negative-QTOFsplash10-014i-0390000000-4035884e6cc3e20e5e3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 10V, Positive-QTOFsplash10-014i-2190000000-eeee02574e811661d5322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 20V, Positive-QTOFsplash10-0079-9310000000-c97040fc74e257025d722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - meso-Pristane 40V, Positive-QTOFsplash10-0abc-9000000000-a0e933c8a0587a50dca22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012991
KNApSAcK IDC00053576
Chemspider ID15182
KEGG Compound IDNot Available
BioCyc IDCPD-15252
BiGG IDNot Available
Wikipedia LinkPristane
METLIN IDNot Available
PubChem Compound15979
PDB IDNot Available
ChEBI ID53181
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1165951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. [PubMed:12870943 ]
  2. 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. [PubMed:18859 ]
  3. 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. [PubMed:18486137 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. 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. [PubMed:16902246 ]
  6. 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. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.