Showing Compound Card for Camelliol C (CDB005316)

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Record Information
Version1.0
Created at2020-04-17 19:30:59 UTC
Updated at2020-12-07 19:11:56 UTC
CannabisDB IDCDB005316
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameCamelliol C
DescriptionCamelliol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Camelliol C is an extremely weak basic (essentially neutral) compound (based on its pKa). Camelliol C is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H50O
Average Molecular Weight426.72
Monoisotopic Molecular Weight426.3862
IUPAC Name4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol
Traditional Name4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol
CAS Registry Number220359-76-2
SMILES
CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C
InChI Identifier
InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15-
InChI KeyCIDHBCQEXDUWEB-IVWMLIKNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.99ALOGPS
logP8.83ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity143.3 m³·mol⁻¹ChemAxon
Polarizability54.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCamelliol C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06rl-5975400000-25ccb93a1be637a6a4fbSpectrum
Predicted GC-MSCamelliol C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-4391600000-f49e9593cfb03f5e6e0fSpectrum
Predicted GC-MSCamelliol C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCamelliol C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0322900000-c96003e3dbd7c6970ac12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0961100000-1d7e16c579994b99eb042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v01-5492000000-0c5e01784f454361e3922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-330f4223fdbfd96b37af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-b070e5970d9426507fe82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2954600000-9911b3a65af2a74c61c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0201900000-54e2e93b560ce304586d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2359300000-675cbaaa70d11e91547a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-2951400000-9f2fe5adeff972cced392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5a-5901000000-cf3ac5932a5e601928172021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-8911000000-096305b26ed959fea8782021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033195
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011207
KNApSAcK IDC00045251
Chemspider ID35013558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751388
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available