Austalide I (CHEM024182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:32:48 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024182
Identification
Common NameAustalide I
ClassSmall Molecule
DescriptionMycotoxin from the food storage mould (Aspergillus ustus).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
GLY-leu-tyrHMDB
GLYCYL-L-leucyl-L-tyrosineHMDB
GLYCYL-leucyl-tyrosineHMDB
N-(N-GLYCYL-L-leucyl)-L-tyrosineHMDB
10-Methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetic acidGenerator
Chemical FormulaC27H34O8
Average Molecular Mass486.554 g/mol
Monoisotopic Mass486.225 g/mol
CAS Registry Number96817-08-2
IUPAC Name10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate
Traditional Name10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate
SMILESCOC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C3C1(C)CCC(=O)OC3(C)C)O2
InChI IdentifierInChI=1S/C27H34O8/c1-13-16-12-32-24(30)20(16)22(31-7)15-10-18-26(5)9-8-19(29)34-25(3,4)23(26)17(33-14(2)28)11-27(18,6)35-21(13)15/h17-18,23H,8-12H2,1-7H3
InChI KeyXBPVWACQUMEORV-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
  • Caprolactone
  • Alkyl aryl ether
  • Oxepane
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 Solubility0.0021 g/LALOGPS
logP4.3ALOGPS
logP3.25ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area97.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity125.9 m³·mol⁻¹ChemAxon
Polarizability52.17 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-01xx-2011900000-7e76da0b18af8cd98fb4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0041900000-d6b78baa4d9004b047a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0072900000-3cc83f2495196cc43cb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r03-4690300000-049cdc8a7cdb2a6cd526Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-0001900000-482b7799789f257fd76eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-2011900000-c750d73268dbba64ef0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9212300000-be5f888b49dab1a39ed8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1000900000-ead074036aacbb22b92dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-fbcedc0a649031858791Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9001200000-5521b3f16bbcc416e186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-fc3c7a316a18bd8593a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00p0-0010900000-038abfac2e30d91ba725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05p6-4022900000-4a80e8b118523fed65a4Spectrum
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 IDHMDB0030155
FooDB IDFDB001964
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 ID131750972
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.