Record Information
Version1.0
Creation date2010-04-08 22:11:47 UTC
Update date2019-11-26 03:11:28 UTC
Primary IDFDB015339
Secondary Accession Numbers
  • FDB013199
Chemical Information
FooDB NameIsocalamendiol
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.
CAS Number30167-28-3
Structure
Thumb
Synonyms
SynonymSource
CalameoneHMDB
Isocalamendioldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.52ALOGPS
logP2.4ChemAxon
logS-2.6ALOGPS
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
Chemical FormulaC15H26O2
IUPAC name1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol
InChI IdentifierInChI=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
Isomeric SMILESCC(C)C1CCC(C)(O)C2CCC(=C)CC12O
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointMp 72.5-73.5°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCalamendiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9740000000-bc035381dbb2f03c541dSpectrum
Predicted GC-MSCalamendiol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-016u-5139000000-22dfff5955ac62742976Spectrum
Predicted GC-MSCalamendiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0090000000-89d8e4df743c6193fcfd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-3490000000-9828c7d060b8bcd832802015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9320000000-0e547755bd3d31a6afa22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0090000000-89d8e4df743c6193fcfd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-3490000000-9828c7d060b8bcd832802015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9320000000-0e547755bd3d31a6afa22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e8a2fbdf3ad576cf91c62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0190000000-4767feab92114f88f0162015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gj-4950000000-31619a96a267c405f36e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e8a2fbdf3ad576cf91c62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0190000000-4767feab92114f88f0162015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gj-4950000000-31619a96a267c405f36e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e665f494a7390ebf108d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-87243a6b801729eb00972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-4890000000-fe58ab3c008ab96230902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0390000000-bb15280dc56cea0119532021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-9500000000-955d28fc009b2538c67f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-a65ab374114ca58edf692021-09-24View Spectrum
NMRNot Available
ChemSpider ID21123732
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34673
CRC / DFC (Dictionary of Food Compounds) IDJZQ04-R:JZQ02-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00020064
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference