Annuionone B (CHEM026904)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:52 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026904
Identification
Common NameAnnuionone B
ClassSmall Molecule
DescriptionAnnuionone B is found in fats and oils. Annuionone B is a constituent of Helianthus annuus (sunflower)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(-)-Annuionone bHMDB
Annuionone bMeSH
Chemical FormulaC13H18O3
Average Molecular Mass222.280 g/mol
Monoisotopic Mass222.126 g/mol
CAS Registry Number211183-73-2
IUPAC Name1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one
Traditional Name1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)\C=C\C1C2(C)COC1(C)CC(=O)C2
InChI IdentifierInChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+
InChI KeyLYMNQFZEIGCRGT-SNAWJCMRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Acryloyl-group
  • Enone
  • Tetrahydrofuran
  • Alpha,beta-unsaturated ketone
  • Cyclic ketone
  • Ketone
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP1.44ALOGPS
logP1.27ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)18.31ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.67 m³·mol⁻¹ChemAxon
Polarizability24.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05rr-2910000000-e95b1221dca0d07960fdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0290000000-5e5b2084fa8eedde2b53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1390000000-9119f883b1e901b7d35cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0iki-4900000000-20872fededd99124e865Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-466e02366f5d06774cdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1590000000-a3848f9f48b7dccdc129Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dv-1900000000-9db1337d694db20af23fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-a6828934a3d2ae50a370Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0390000000-170975ab1ff04c2a368aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3900000000-afe1babaca02a946349cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-abbcd41d5c09eb61c557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bu-3950000000-b5f1705a3f405f072736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-3920000000-291b2c6947db0e3a8d00Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032121
FooDB IDFDB008843
Phenol Explorer IDNot Available
KNApSAcK IDC00035807
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013451
ChEBI ID143059
PubChem Compound ID101417753
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.