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 ParentsNot Available
SubstituentsNot Available
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
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