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Showing Compound Eriodictyol 7-glucoside (FDB000689)

Record Information
Version1.0
Creation date2010-04-08 22:04:40 UTC
Update date2020-02-24 19:10:12 UTC
Primary IDFDB000689
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEriodictyol 7-glucoside
DescriptionMiscanthoside belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Miscanthoside is found, on average, in the highest concentration within peppermints (Mentha X piperita). Miscanthoside has also been detected, but not quantified in, several different foods, such as sweet basils (Ocimum basilicum), pomes, green tea, herbal tea, and teas (Camellia sinensis). This could make miscanthoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Miscanthoside.
CAS Number38965-51-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.77 g/LALOGPS
logP0ALOGPS
logP0.26ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.42 m³·mol⁻¹ChemAxon
Polarizability43.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H22O11
IUPAC name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2
InChI KeyRAFHNDRXYHOLSH-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O
Average Molecular Weight450.3928
Monoisotopic Molecular Weight450.116211546
Classification
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Cyclitol or derivatives
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEriodictyol 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001r-8934600000-6893289be5b0b1e94cb3Spectrum
Predicted GC-MSEriodictyol 7-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-4730119000-f865920e8c36e74698d8Spectrum
Predicted GC-MSEriodictyol 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEriodictyol 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090100000-c914f8632dbc2098048c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0udi-0900000000-b103c4ff7b619203cffa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0udi-0900000000-d7cea62c642dd536a3932021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0390000000-f85c45e640cc359116982021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0udi-0900000000-0d1ec6809d8309017d0b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090100000-799ed14cade174adb3fa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0900000000-9552a00a03be21a8646b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0900000000-ef067c0f7246a11322202021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090100000-4fc0097464505e101de92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0690000000-c861e56980b1408e52132021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0900000000-db52f31388fc0748f2242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0690000000-07074b2fac1bccd1b0732021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0390000000-ed3a40b3f9fdc03c83ac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-000i-0690000000-a61617be9139600beaea2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f80-0390600000-29ac9c12106334d3c05b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0590000000-f22b414c662ad6fea0632015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f80-1920000000-0816596fa92b529a53db2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-1260900000-58949676ab7416a7d1a52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1290100000-5cf1cd5b2381286a63ef2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3690000000-045d3e45b1b5551fc00e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0030900000-13aef4fb3454bab1b3c52021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0190700000-7e24e343625580b5fa132021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-0970200000-7a4bfd606821061e16182021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0090500000-fdc2e84276477570f5da2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-3ed40197d5846e8cb2f52021-09-25View Spectrum
NMRNot Available
ChemSpider ID13822698
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13254471
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID225
DrugBank IDNot Available
HMDB IDHMDB29544
CRC / DFC (Dictionary of Food Compounds) IDHBX33-A:BFP25-Z
EAFUS IDNot Available
Dr. Duke IDERIODICTYOL-7-O-GLUCOSIDE|ERIODICTYOL-7-BETA-D-GLUCOPYRANOSIDE|ERIODICTYOL-7-O-BETA-D-GLUCOSIDE
BIGG IDNot Available
KNApSAcK IDC00008291
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).
— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.