(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide (CHEM029024)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:52:15 UTC
Update Date2016-11-09 01:18:48 UTC
Accession NumberCHEM029024
Identification
Common Name(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
ClassSmall Molecule
Description(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide is found in citrus. (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide is a constituent of the fruits of a Citrus-Poncirus hybrid
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(7a,10b)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olideGenerator
(7Α,10β)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olideGenerator
6-(Furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetic acidHMDB
Chemical FormulaC28H34O9
Average Molecular Mass514.564 g/mol
Monoisotopic Mass514.220 g/mol
CAS Registry Number85643-98-7
IUPAC Name6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate
Traditional Name6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate
SMILESCC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1
InChI IdentifierInChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3
InChI KeyMZPMDBUZYDUIEJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNot Available
Direct ParentNaphthopyrans
Alternative Parents
Substituents
  • Naphthopyran
  • Naphthalene
  • Tricarboxylic acid or derivatives
  • 1,4-dioxepane
  • Delta valerolactone
  • Dioxepane
  • Delta_valerolactone
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Lactone
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.056 g/LALOGPS
logP3.75ALOGPS
logP2.34ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.8 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity124.66 m³·mol⁻¹ChemAxon
Polarizability52.61 ųChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-5022900000-b7fbc5ec1de4743526a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000940000-095fd2cacbe09eb9a2d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avj-0012900000-31a48495c4df20cafaf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052k-9231300000-09b4d5e178e10a65475dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-1000920000-b58e7b0d0480721d62baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07ov-4000910000-12013784125326396c7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9000500000-dd3ca423c5f59644ecaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-5000090000-5b6cfacf4ef1371ce826Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2000490000-67f907215507017fdb63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2001690000-bffd4e46c6f780fb5625Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000490000-96a9211ee9724d0ff921Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0010910000-e74298db5d1b03dd1ceeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vi-1110920000-9857514aef64244226f8Spectrum
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 IDHMDB0035079
FooDB IDFDB013703
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013839
ChEBI ID188275
PubChem Compound ID131751661
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.