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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:34:17 UTC
Update Date2021-10-13 06:42:58 UTC
HMDB IDHMDB0034673
Secondary Accession Numbers
  • HMDB34673
Metabolite Identification
Common NameCalamendiol
DescriptionCalamendiol, also known as calameone, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Calamendiol.
Structure
Data?1563862601
Synonyms
ValueSource
CalameoneHMDB
Chemical FormulaC15H26O2
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
IUPAC Name1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol
Traditional Name4-isopropyl-1-methyl-6-methylidene-hexahydro-2H-naphthalene-1,4a-diol
CAS Registry Number30167-28-3
SMILES
CC(C)C1CCC(C)(O)C2CCC(=C)CC12O
InChI Identifier
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3
InChI KeyAHNGXHRYFGQWSL-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
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point170 - 171.5 °CNot Available
Boiling Point342.00 to 343.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility17.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.145 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP10(2.52) g/LALOGPS
logP10(2.4) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.86 m³·mol⁻¹ChemAxon
Polarizability28.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.99631661259
DarkChem[M-H]-154.44431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Calamendiol,1TMS,#1C=C1CCC2C(C)(O[Si](C)(C)C)CCC(C(C)C)C2(O)C11908.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Calamendiol,1TMS,#2C=C1CCC2C(C)(O)CCC(C(C)C)C2(O[Si](C)(C)C)C11903.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Calamendiol,2TMS,#1C=C1CCC2C(C)(O[Si](C)(C)C)CCC(C(C)C)C2(O[Si](C)(C)C)C11924.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Calamendiol,1TBDMS,#1C=C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)CCC(C(C)C)C2(O)C12197.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Calamendiol,1TBDMS,#2C=C1CCC2C(C)(O)CCC(C(C)C)C2(O[Si](C)(C)C(C)(C)C)C12152.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Calamendiol,2TBDMS,#1C=C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)CCC(C(C)C)C2(O[Si](C)(C)C(C)(C)C)C12408.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Calamendiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9740000000-bc035381dbb2f03c541d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calamendiol GC-MS (2 TMS) - 70eV, Positivesplash10-016u-5139000000-22dfff5955ac627429762017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Calamendiol 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 - Calamendiol 10V, Positive-QTOFsplash10-00dr-0090000000-89d8e4df743c6193fcfd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Positive-QTOFsplash10-0fk9-3490000000-9828c7d060b8bcd832802015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Positive-QTOFsplash10-1000-9320000000-0e547755bd3d31a6afa22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 10V, Positive-QTOFsplash10-00dr-0090000000-89d8e4df743c6193fcfd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Positive-QTOFsplash10-0fk9-3490000000-9828c7d060b8bcd832802015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Positive-QTOFsplash10-1000-9320000000-0e547755bd3d31a6afa22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 10V, Negative-QTOFsplash10-000i-0090000000-e8a2fbdf3ad576cf91c62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Negative-QTOFsplash10-00kr-0190000000-4767feab92114f88f0162015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Negative-QTOFsplash10-00gj-4950000000-31619a96a267c405f36e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 10V, Negative-QTOFsplash10-000i-0090000000-e8a2fbdf3ad576cf91c62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Negative-QTOFsplash10-00kr-0190000000-4767feab92114f88f0162015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Negative-QTOFsplash10-00gj-4950000000-31619a96a267c405f36e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 10V, Negative-QTOFsplash10-000i-0090000000-e665f494a7390ebf108d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Negative-QTOFsplash10-000i-0090000000-87243a6b801729eb00972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Negative-QTOFsplash10-0k9i-4890000000-fe58ab3c008ab96230902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 10V, Positive-QTOFsplash10-000i-0390000000-bb15280dc56cea0119532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 20V, Positive-QTOFsplash10-06r6-9500000000-955d28fc009b2538c67f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calamendiol 40V, Positive-QTOFsplash10-0a4l-9100000000-a65ab374114ca58edf692021-09-24Wishart 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 IDFDB015339
KNApSAcK IDC00020064
Chemspider ID21123732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12302239
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117211
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.