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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:55:26 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036751
Secondary Accession Numbers
  • HMDB36751
Metabolite Identification
Common Nameent-8(14),15-Pimaradiene
Descriptionent-8(14),15-Pimaradiene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on ent-8(14),15-Pimaradiene.
Structure
Data?1563862921
SynonymsNot Available
Chemical FormulaC20H32
Average Molecular Weight272.4681
Monoisotopic Molecular Weight272.250401024
IUPAC Name7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene
Traditional Name7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
CAS Registry NumberNot Available
SMILES
CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12
InChI Identifier
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3
InChI KeyXDSYKASBVOZOAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Pimarane diterpenoid
  • Diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.3e-05 g/LALOGPS
logP5.81ALOGPS
logP5.88ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.62 m³·mol⁻¹ChemAxon
Polarizability34.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.74531661259
DarkChem[M-H]-161.431661259
DeepCCS[M-2H]-208.33630932474
DeepCCS[M+Na]+183.90130932474
AllCCS[M+H]+170.732859911
AllCCS[M+H-H2O]+167.532859911
AllCCS[M+NH4]+173.732859911
AllCCS[M+Na]+174.632859911
AllCCS[M-H]-180.432859911
AllCCS[M+Na-2H]-180.832859911
AllCCS[M+HCOO]-181.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ent-8(14),15-PimaradieneCC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC122311.1Standard polar33892256
ent-8(14),15-PimaradieneCC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC121947.0Standard non polar33892256
ent-8(14),15-PimaradieneCC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC121957.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - ent-8(14),15-Pimaradiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-0790000000-288c39a47ba6628cddce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - ent-8(14),15-Pimaradiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - ent-8(14),15-Pimaradiene 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 - ent-8(14),15-Pimaradiene 10V, Positive-QTOFsplash10-00di-1190000000-a4730c8b32222c819c052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Positive-QTOFsplash10-0zmi-5390000000-e345de066d08449a39462016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Positive-QTOFsplash10-0udi-9470000000-4f85277e4e0587e4d5e52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Negative-QTOFsplash10-00di-0090000000-8c348994acbdfbfe21cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Negative-QTOFsplash10-00di-0090000000-e5e885c3bf1310f7c4d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Negative-QTOFsplash10-0a4i-2190000000-1e097d3d03466bd8c1f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Positive-QTOFsplash10-00di-0190000000-db791c475be0492f2d952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Positive-QTOFsplash10-00di-1980000000-b2352acc58fa5a7f7c7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Positive-QTOFsplash10-00c4-7910000000-4d6b9f81740c41abf7192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Negative-QTOFsplash10-00di-0090000000-4c81b77566a3712a29802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Negative-QTOFsplash10-00di-0090000000-4c81b77566a3712a29802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Negative-QTOFsplash10-00di-0090000000-baecd7c5cac4f591eaa42021-09-24Wishart 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 IDFDB015689
KNApSAcK IDNot Available
Chemspider ID452988
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519326
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.