7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene (CHEM029888)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:29:28 UTC
Update Date2016-11-09 01:18:58 UTC
Accession NumberCHEM029888
Identification
Common Name7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene
ClassSmall Molecule
DescriptionConstituent of the fruits of a Citrus-Poncirus hybrid. 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene is found in citrus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7a-1(10->19)-abeo-7-acetoxyobacun-9(11)-eneGenerator
7Α-1(10->19)-abeo-7-acetoxyobacun-9(11)-eneGenerator
(4Z)-18-(Furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetic acidGenerator
Chemical FormulaC28H32O8
Average Molecular Mass496.549 g/mol
Monoisotopic Mass496.210 g/mol
CAS Registry Number85643-97-6
IUPAC Name(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate
Traditional Name(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate
SMILESCC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1
InChI IdentifierInChI=1S/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6-
InChI KeyVIZDPIMTQWFZEF-VURMDHGXSA-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.016 g/LALOGPS
logP4.16ALOGPS
logP3.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area104.57 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity127.14 m³·mol⁻¹ChemAxon
Polarizability51.04 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w3c-3022900000-80825eae52c841b8d31dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002k-0000900000-2d06e5728c5b1ef09515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-0021900000-7eb66ccc2cf673de4d83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001d-9127200000-cbce69d9b40773bef734Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0000900000-9b6b574592048176d0cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-2000900000-7d269d7578e413a6c8ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9002600000-13686c7e43b4a858f282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-1a381b4ae37add237a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0210900000-c62a46c38b53d8f9d304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0790400000-6ba854eba09e92fbde36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-b13e75a9e37a1aad48b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-323328ab38901ec47a98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-8000900000-e92a79e43bdfc495bad7Spectrum
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 IDHMDB0036033
FooDB IDFDB014852
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131751902
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.