Grevilline A (CHEM023264)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:56:11 UTC
Update Date2016-11-09 01:17:40 UTC
Accession NumberCHEM023264
Identification
Common NameGrevilline A
ClassSmall Molecule
DescriptionGrevilline A is found in mushrooms. Grevilline A is a pigment from Suillus grevillei (larch bolete
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenylmethylene)]-2H-pyran-2,5(6H)-dione, 9ciHMDB
Chemical FormulaC18H12O6
Average Molecular Mass324.284 g/mol
Monoisotopic Mass324.063 g/mol
CAS Registry Number41744-32-5
IUPAC Name(6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]-5,6-dihydro-2H-pyran-2,5-dione
Traditional Name(6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]pyran-2,5-dione
SMILESOC1=CC=C(\C=C2\OC(=O)C(O)=C(C2=O)C2=CC=C(O)C=C2)C=C1
InChI IdentifierInChI=1S/C18H12O6/c19-12-5-1-10(2-6-12)9-14-16(21)15(17(22)18(23)24-14)11-3-7-13(20)8-4-11/h1-9,19-20,22H/b14-9+
InChI KeyPZEIKFYZAURRNF-NTEUORMPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dihydropyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Oxacycle
  • Enol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.083 g/LALOGPS
logP2.66ALOGPS
logP3.04ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.91ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.43 m³·mol⁻¹ChemAxon
Polarizability31.7 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-0961000000-6711da0f447ed2372c89Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-046r-4191740000-d5462a1b41da8c8ca361Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0119000000-8b5a3bf350e8155399faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0898000000-a20f647078756bb1824eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07wj-3910000000-3d0abc570c9cca19c496Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0389000000-2032691f1d92d20e4de1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0101-0896000000-567bc4492a825cfd2169Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07cs-0910000000-5c072932be6138411bdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-3ccf9c8a3e8c981e7a46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0619000000-404cd9908796b6998988Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0930000000-25bc7fa4ec9dfc7a706dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-1e58a8f96c64172c0c0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0319000000-4225b84cc3927785012aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-0950000000-a6abdf6e40a33c496b6cSpectrum
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 IDHMDB0029535
FooDB IDFDB000676
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29743092
ChEBI IDNot Available
PubChem Compound IDNot Available
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.