Back to Compounds

Showing Compound Epitheaflavic acid (FDB020400)

Record Information
Version1.0
Creation date2010-04-08 22:15:00 UTC
Update date2019-11-26 03:18:52 UTC
Primary IDFDB020400
Secondary Accession Numbers
  • FDB020399
Chemical Information
FooDB NameEpitheaflavic acid
DescriptionTheaflavic acid, also known as theaflavate, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Theaflavic acid has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaflavic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavic acid.
CAS Number30407-93-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP1.48ALOGPS
logP1.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.05 m³·mol⁻¹ChemAxon
Polarizability40.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H16O10
IUPAC name3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid
InChI IdentifierInChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
InChI KeySDSXQESYQIRNNR-UHFFFAOYSA-N
Isomeric SMILESOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
Average Molecular Weight428.3457
Monoisotopic Molecular Weight428.074346732
Classification
Description Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Tropolone
  • Tropone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Cyclic ketone
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-MSTheaflavic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-0249600000-a7d136c880a94b1d7406Spectrum
Predicted GC-MSTheaflavic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-3400069000-767bc9d4a35a30f1177cSpectrum
Predicted GC-MSTheaflavic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0313900000-505618cfe8d22c2a289e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0924300000-5296c6e091fb34dcebbd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-2952000000-ac24fa265ac61264f52d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0103900000-f2f85d22ce5ef4c061052015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-0569500000-55e01493b854e287479c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2911000000-6e1855150411dab73e042015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0002900000-d560de3cbbb2053249952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0109200000-53599441ba1ca39869672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1090-0698000000-097d23944f80f0cb96612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0000900000-b387609bf15f7f5a6ab12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0142900000-339b1ff8cd67f1b95f532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0293100000-92afdaafeb77eb2ad1be2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4832726
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6178836
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID141
DrugBank IDNot Available
HMDB IDHMDB40609
CRC / DFC (Dictionary of Food Compounds) IDMSF83-V:MSF84-W
EAFUS IDNot Available
Dr. Duke IDEPITHEAFLAVIC-ACID
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).