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Record Information
Version2.0
Created at2024-09-09 23:31:29 UTC
Updated at2024-09-09 23:31:29 UTC
NP-MRD IDNP0334404
Secondary Accession NumbersNone
Natural Product Identification
Common NameCatechin 3'-glucuronide
DescriptionNULL
Structure
Thumb
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylateGenerator
(+)-Catechin 3'-O-beta-D-glucuronopyranosideHMDB
(+)-Catechin 3'-O-glucuronideHMDB
(+)-Catechin 3'-O-β-D-glucuronopyranosideHMDB
(+)-Catechin 3'-glucuronideHMDB
(+)-Catechin 3’-O-glucuronideHMDB
(+)-Catechin 3’-O-β-D-glucuronopyranosideHMDB
(+)-Catechin 3’-glucuronideHMDB
(+)-Catechin glucuronideHMDB
(+)-Catechin monoglucuronideHMDB
Catechin 3'-O-beta-D-glucuronopyranosideHMDB
Catechin 3'-O-glucuronideHMDB
Catechin 3'-O-β-D-glucuronopyranosideHMDB
Catechin 3'-glucuronideHMDB
Catechin 3’-O-glucuronideHMDB
Catechin 3’-O-β-D-glucuronopyranosideHMDB
Catechin 3’-glucuronideHMDB
Catechin glucuronideHMDB
Catechin monoglucuronideHMDB
Chemical FormulaC21H22O12
Average Mass466.3950 Da
Monoisotopic Mass466.11113 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1
InChI Identifier
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17+,18+,19-,21+/m0/s1
InChI KeyBUONZQIZWIITTB-FSDQAXRCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-3p-o-glucuronide
  • Catechin
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.08ALOGPS
logP-0.15ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.01 m³·mol⁻¹ChemAxon
Polarizability43.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available