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Showing Compound Austalide A (FDB001295)

Record Information
Version1.0
Creation date2010-04-08 22:04:54 UTC
Update date2018-05-28 22:10:07 UTC
Primary IDFDB001295
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAustalide A
DescriptionAustalide A belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Austalide A.
CAS Number81543-01-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
13,20-Dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetic acidHMDB
Austalide Adb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP3.74ALOGPS
logP4.01ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area98.75 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.55 m³·mol⁻¹ChemAxon
Polarizability54.37 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H36O9
IUPAC name13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate
InChI IdentifierInChI=1S/C28H36O9/c1-14-17-13-33-23(30)20(17)22(31-7)16-11-18-25(5)9-10-27(32-8)36-24(3,4)28(25,37-27)19(34-15(2)29)12-26(18,6)35-21(14)16/h18-19H,9-13H2,1-8H3
InChI KeyJVCNHGXAVMINTN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CCC13C)(OC)OC4(C)C)O2
Average Molecular Weight516.58
Monoisotopic Molecular Weight516.23593275
Classification
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Isobenzofuranone
  • Phthalide
  • Isocoumaran
  • Anisole
  • Alkyl aryl ether
  • Carboxylic acid orthoester
  • Ortho ester
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Oxane
  • Benzenoid
  • Meta-dioxolane
  • Lactone
  • Carboxylic acid ester
  • Orthocarboxylic acid derivative
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.10%; H 7.02%; O 27.87%DFC
Melting PointMp 212-214°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]24D -84.4 (c, 1 in CHCl3)DFC
Spectroscopic UV Data222 (e 35400) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAustalide A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-5641950000-9aa29b19895162dad293Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-1083970000-19abf23d1e1cbfea76a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1193810000-67de94d240cb3bfdabb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu3-4970100000-53f649c6bccbdba3e5cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-3000980000-c8a04fac1ce77cffeb792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2010910000-a85580d6a44c5a3d32a72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9311600000-d06966aae1215f2268232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000190000-765ff8ad8d491892cbe42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-4000690000-6fcaf93bcc9d0f692d1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000210000-71beb318c7967055dd002021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-dce5d0e15a41e88e5c8a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0010970000-88e1f6449f991d485a3d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-2050920000-bb6fdacfb6db6f51f6e92021-09-24View Spectrum
NMRNot Available
ChemSpider ID4417634
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5250519
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30005
CRC / DFC (Dictionary of Food Compounds) IDBZG23-O:BZG24-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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