Back to Compounds

Showing Compound Myricetin 3-galactoside (FDB012723)

Record Information
Version1.0
Creation date2010-04-08 22:10:19 UTC
Update date2019-11-26 03:07:27 UTC
Primary IDFDB012723
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMyricetin 3-galactoside
DescriptionMyricetin 3-galactoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-galactoside has been detected, but not quantified in, several different foods, such as black tea, herbal tea, green tea, eggplants (Solanum melongena), and teas (Camellia sinensis). This could make myricetin 3-galactoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Myricetin 3-galactoside.
CAS Number15648-86-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.31 g/LALOGPS
logP0.49ALOGPS
logP-0.45ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area226.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.26 m³·mol⁻¹ChemAxon
Polarizability44.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H20O13
IUPAC name5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
InChI KeyFOHXFLPXBUAOJM-MGMURXEASA-N
Isomeric SMILESOC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight480.3757
Monoisotopic Molecular Weight480.090390726
Classification
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzenetriol
  • Pyrogallol derivative
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Oxane
  • Monocyclic benzene moiety
  • Pyran
  • Monosaccharide
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-MSMyricetin 3-galactoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ik9-7903800000-ce0fa31e5db2936cf9c0Spectrum
Predicted GC-MSMyricetin 3-galactoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-9310017000-6f1a7da9e8d4be372d7fSpectrum
Predicted GC-MSMyricetin 3-galactoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0009000000-14e44e007d92a9c6e5112017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0009000000-9e9deea556536bd35c0e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-014i-0029400000-98e2ee5718ad2ad2a3272017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014i-0009000000-690dc87f4d5a02d480482017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014i-0009000000-b45b15f5bfc6ef2775b12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000x-0609400000-f26decec9de101a023632017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000x-0609400000-051837da25c5fea72d322017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0009810000-b7cdc6bf05acb13fcdb62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0009810000-94df02b9c5823c04d1202017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0219000000-6ce35cfa022fae8003f02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0ik9-0244950000-6522087cb37d9f4b07772017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-41210856c10e18f192d22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-bf04b4343593432271682021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-2229000000-48be2fb669d12dc14ebe2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0002900000-e49debd65b5b4031c0942021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009400000-d2fd5c5c4afa03739d9e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-01b9-0195000000-11c0fd88b4cc3afc6a5f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0109600000-53ccb46525c72e3801752016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0109100000-4de2686c4f511b177e6d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2927000000-5272046eca620550e34e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1306900000-1c4e69acf7ab411aaf2d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1429200000-52abbd45f20f41ec13de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-6954000000-e890b34f0058d0b985ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009200000-3912be94ff194b41c8e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0160-0009900000-6c30136a0de4443fdcf32021-09-22View Spectrum
NMRNot Available
ChemSpider ID4590515
ChEMBL IDCHEMBL462244
KEGG Compound IDNot Available
Pubchem Compound ID5491408
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID312
DrugBank IDNot Available
HMDB IDHMDB34358
CRC / DFC (Dictionary of Food Compounds) IDHKC26-K:HKC23-H
EAFUS IDNot Available
Dr. Duke IDMYRICETIN-3-GALACTOSIDE
BIGG IDNot Available
KNApSAcK IDC00005728
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— 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.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.