Austalide G (CHEM024181)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:32:46 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024181
Identification
Common NameAustalide G
ClassSmall Molecule
DescriptionAustalide G is a mycotoxin produced by Aspergillus ustu
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acidHMDB
Chemical FormulaC28H38O9
Average Molecular Mass518.596 g/mol
Monoisotopic Mass518.252 g/mol
CAS Registry Number96817-09-3
IUPAC Namemethyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate
Traditional Namemethyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate
SMILESCOC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC
InChI IdentifierInChI=1S/C28H38O9/c1-14-17-13-35-25(31)21(17)23(34-8)16-11-19-27(5,10-9-20(30)33-7)24(26(3,4)32)18(36-15(2)29)12-28(19,6)37-22(14)16/h18-19,24,32H,9-13H2,1-8H3
InChI KeyZOYRWINBLNBGCP-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Tricarboxylic acid or derivatives
  • Anisole
  • Alkyl aryl ether
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Methyl ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • 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 Solubility0.0034 g/LALOGPS
logP3.61ALOGPS
logP2.73ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.76ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area117.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity134.16 m³·mol⁻¹ChemAxon
Polarizability55.71 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9001420000-fbe5922b81ef1965ba3cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0059-5200090000-becdcdf40b8c58182b65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pvi-0031950000-d93f1a78fa8a51e0c608Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0042910000-9f0fa514a0b0a80067ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-2673900000-8cc5162c60e5a498d40cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1000940000-369cdc02de1eb51380cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2000910000-5cb8b5c7a17b9b0ff424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-6330900000-050bd5aa714b11c75e2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n0-3000940000-1958dfe87780d3c2d87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9001400000-445ff7045a478eda9ff2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-8002900000-e9d3457e6bc0fe4edfa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ar0-0005940000-3532a108e0b4e0c43ebfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0019730000-7adf081aa7798849aee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9003200000-a0e9477ff42661036046Spectrum
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 IDHMDB0030154
FooDB IDFDB001963
Phenol Explorer IDNot Available
KNApSAcK IDC00054599
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013148
ChEBI IDNot Available
PubChem Compound ID131750971
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.