Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:21 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059858
Secondary Accession Numbers
  • HMDB59858
Metabolite Identification
Common Namebeta-Calacorene
Descriptionbeta-Calacorene, also known as β-calacorene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. beta-Calacorene is possibly neutral.
Structure
Data?1563865983
Synonyms
ValueSource
b-CalacoreneGenerator
Β-calacoreneGenerator
Chemical FormulaC15H20
Average Molecular Weight200.3193
Monoisotopic Molecular Weight200.15650064
IUPAC Name6-methyl-1-methylidene-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
Traditional Name4-isopropyl-6-methyl-1-methylidene-3,4-dihydro-2H-naphthalene
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(=C)C2=C1C=C(C)C=C2
InChI Identifier
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3
InChI KeyKFYISTOZYAKAPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Tetralin
  • Benzenoid
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.0011 g/LALOGPS
logP5.45ALOGPS
logP5.04ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.61 m³·mol⁻¹ChemAxon
Polarizability25.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.10631661259
DarkChem[M-H]-144.23131661259
DeepCCS[M+H]+152.51530932474
DeepCCS[M-H]-150.15730932474
DeepCCS[M-2H]-184.46930932474
DeepCCS[M+Na]+159.86830932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-152.532859911
AllCCS[M+Na-2H]-152.832859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21879.1Standard polar33892256
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21533.3Standard non polar33892256
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21541.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Calacorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-e5e923da30261914504f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Calacorene 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 - beta-Calacorene 10V, Positive-QTOFsplash10-0udi-0290000000-7e028e68114d38c5cc652016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOFsplash10-0zfs-4930000000-8af0aae2873937816bc62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOFsplash10-0ldi-9800000000-876f72271cdd7f9583c32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOFsplash10-0002-0900000000-057f96dcdedbd3737b802016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOFsplash10-0002-0900000000-1152565337871ce432882016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOFsplash10-053r-0900000000-f9398d26f519df99b7722016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Positive-QTOFsplash10-0udi-0190000000-a4a1379fd294171412a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOFsplash10-0pbc-2920000000-39bcad1532240bc861f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOFsplash10-00kf-9700000000-a2caf6ae093498fd209d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOFsplash10-0002-0900000000-5c0a6b3540bed84d13e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOFsplash10-0002-0900000000-323ced5686d67551624c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOFsplash10-0a4i-0900000000-9e3b295a8c31913468fe2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529621
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.