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Showing Compound Acolamone (FDB013625)

Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-26 03:08:44 UTC
Primary IDFDB013625
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcolamone
DescriptionAcolamone belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on Acolamone.
CAS Number39012-14-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4(15)-Eudesmen-6-oneHMDB
4(15)-Selinen-6-oneHMDB
[2S-(2alpha,4Aalpha,8abeta)]-octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenoneHMDB
[2S-(2alpha,4aalpha,8abeta)]-Octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenonemanual
Acolamonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0089 g/LALOGPS
logP3.62ALOGPS
logP4.26ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18.45ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.3 m³·mol⁻¹ChemAxon
Polarizability26.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-one
InChI IdentifierInChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
InChI KeyTYQALBNCJWAILN-GZBFAFLISA-N
Isomeric SMILES[H][C@]12C(=C)CCC[C@]1(C)CC[C@@H](C(C)C)C2=O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Classification
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.76%; H 10.98%; O 7.26%DFC
Melting PointNot Available
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-MSAcolamone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-2910000000-7a25b792071a1c3e3d09Spectrum
Predicted GC-MSAcolamone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-f443f29e8b1e47b68d442016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-7930000000-89197071aca05df3859a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-e1fc4da6efd932f7dac92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-c6cbcb15510142efa52d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-db63bc7c0927bc7f95972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h00-3930000000-e648b01d146e464e01342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-0980000000-6c2036029b11d76a0f8e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0290000000-ca31a87ce8197f570d662021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-4940000000-2cdc2c67066970dc38262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-05e39fe39984f176f4c32021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777070
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID71587142
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35020
CRC / DFC (Dictionary of Food Compounds) IDJLF39-I:JFP78-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00012806
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