Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2018-05-29 01:24:29 UTC
Primary IDFDB016053
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcoragermacrone
DescriptionConstituent of Acorus calamus (sweet flag). Acoragermacrone is found in herbs and spices and root vegetables.
CAS Number50281-45-3
Structure
Thumb
Synonyms
SynonymSource
1(10),4-Germacradien-6-oneHMDB
BacchascandoneHMDB
Acoragermacronedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP4.92ALOGPS
logP4.66ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.15 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24O
IUPAC name(2Z,6Z)-3,7-dimethyl-10-(propan-2-yl)cyclodeca-2,6-dien-1-one
InChI IdentifierInChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10-
InChI KeyRESNWHKKMVJDFA-HVZNDUSUSA-N
Isomeric SMILESCC(C)C1CC\C(C)=C/CC\C(C)=C/C1=O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Classification
Description belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGermacrane sesquiterpenoids
Alternative Parents
Substituents
  • Germacrane sesquiterpenoid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
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 PointBp0.01 130°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]24D +28.5 (c, 0.95 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-8790000000-71ef8018d2e4198b8cc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-581f1366872eb18db884View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fi0-3950000000-bf7a7196db27e0892fecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pw9-9510000000-99da18b6ce8f3fb360b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-d4e0cfc3c19babec8cdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-1ddee3d78344870ca372View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-4920000000-858a37e31c76d7a921cfView in MoNA
ChemSpider ID21415261
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24976912
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37069
CRC / DFC (Dictionary of Food Compounds) IDHQD72-Q:KMJ87-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011709
HET 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