Austalide D (CHEM025134)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:09:45 UTC
Update Date2016-11-09 01:18:01 UTC
Accession NumberCHEM025134
Identification
Common NameAustalide D
ClassSmall Molecule
DescriptionMetabolite of Aspergillus ustus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-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-18-yl acetic acidGenerator
Chemical FormulaC28H36O10
Average Molecular Mass532.579 g/mol
Monoisotopic Mass532.231 g/mol
CAS Registry Number81543-04-6
IUPAC Name2-hydroxy-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-18-yl acetate
Traditional Name2-hydroxy-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-18-yl acetate
SMILESCOC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(O)C34OC(CC(OC(C)=O)C13C)(OC)OC4(C)C)O2
InChI IdentifierInChI=1S/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)10-18(30)28-24(3,4)37-27(33-8,38-28)11-19(26(17,28)6)35-14(2)29/h17-19,30H,9-12H2,1-8H3
InChI KeyWDGSJYYXVXQQHP-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
  • Anisole
  • Alkyl aryl ether
  • Carboxylic acid orthoester
  • Ortho ester
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Oxane
  • Benzenoid
  • Meta-dioxolane
  • Cyclic alcohol
  • Orthocarboxylic acid derivative
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic oxygen 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 Solubility0.048 g/LALOGPS
logP2.65ALOGPS
logP2.03ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.76ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area118.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.91 m³·mol⁻¹ChemAxon
Polarizability55.39 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00rl-2090440000-e807368860cc55a64a24Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000f-4022090000-73bdbe7d12a6b320c899Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Austalide D,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-1073590000-77ab27516885260fecbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1184940000-3a70ad70e2f79aecb171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07bf-9773510000-99f1a6cd28437386164aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-1000890000-6db27771c2012b703a28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2010930000-549a134365f326d097deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dm-3310910000-d4e841cafeb6a59559c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-e91a85e48350567a845aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0020490000-52e8cffc8de7b23e9765Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-060u-2120980000-527e4aea859c7027ad36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000190000-13c60a5517975411467cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kai-4000290000-d366ba79f84c4abefec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-7100490000-add4486217fa6b776cb1Spectrum
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 IDHMDB0031140
FooDB IDFDB003152
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26503415
ChEBI IDNot Available
PubChem Compound ID13942818
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.