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Showing Compound Grevilline C (FDB011270)

Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2019-11-26 03:04:45 UTC
Primary IDFDB011270
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGrevilline C
DescriptionGrevilline C belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Grevilline C has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make grevilline C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Grevilline C.
CAS Number41744-34-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP2.18ALOGPS
logP2.43ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.39 m³·mol⁻¹ChemAxon
Polarizability33.5 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H12O8
IUPAC name(6E)-4-(3,4-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-5,6-dihydro-2H-pyran-2,5-dione
InChI IdentifierInChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)6-14-16(23)15(17(24)18(25)26-14)9-2-4-11(20)13(22)7-9/h1-7,19-22,24H/b14-6+
InChI KeyTXXYFFLNPXAMTR-MKMNVTDBSA-N
Isomeric SMILESOC1=C(O)C=C(\C=C2\OC(=O)C(O)=C(C2=O)C2=CC(O)=C(O)C=C2)C=C1
Average Molecular Weight356.2831
Monoisotopic Molecular Weight356.05321736
Classification
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dihydropyranone
  • Monocyclic benzene moiety
  • Pyran
  • Enol ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Cyclic ketone
  • Ketone
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Enol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGrevilline C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-0925000000-95a13bd8967527894b1eSpectrum
Predicted GC-MSGrevilline C, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ukc-4089078000-e2cb18230262a6fb5f92Spectrum
Predicted GC-MSGrevilline C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0229000000-1e0f145aa8ff95fc6ffa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aei-0849000000-974e1125184d5e0fac652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0040-3900000000-67e8c8dabb8357be5c8c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0229000000-5691d500fb1b71283c5d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bwa-0968000000-34a6b725d5d5befd82c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01yk-0910000000-88ff7d4d0af5532674d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-131bd73012911c56ccac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0129000000-bf7c6822b01c2ff881ff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f92-1892000000-a3c3239fe0d22d13c7082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-8ad19c4fdfe860f470822021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0259000000-e98ae57babee3a0cb35b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-0982000000-e0a64c51a8e44df654522021-09-23View Spectrum
NMRNot Available
ChemSpider ID29741556
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33250
CRC / DFC (Dictionary of Food Compounds) IDBFM56-U:GMC55-V
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
Processing...
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