| Common Name |
Quercetin 3,7,4-O-triglucoside
| Description |
Quercetin 3,7,4-O-triglucoside is a constituent of Allium cepa (red onion). Also obtained from Vitis hybrid cell clitures [CCD].Quercetin 3,7,4-O-triglucoside belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29262 (Quercetin 3,7,4'-O-triglucoside)
| Synonyms |
| Value |
Source |
Quercetin 3,4',7-triglucosideHMDB
| Chemical Formlia |
C33H40O22
| Average Molecliar Weight |
788.6575
| Monoisotopic Molecliar Weight |
788.201122964
| IUPAC Name |
5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
| Traditional Name |
5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one
| CAS Registry Number |
133563-23-2
| SMILES |
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2
| InChI Key |
JWSWVKOHVSHWQA-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Flavonoids
| Sub Class |
Flavonoid glycosides
| Direct Parent |
Flavonoid-7-O-glycosides
| Alternative Parents |
Flavonoid-3-O-glycosides
Flavones
5-hydroxyflavonoids
3-hydroxyflavonoids
Phenolic glycosides
Alkyl glycosides
O-glycosyl compounds
Chromones
Phenol ethers
Pyranones and derivatives
Phenols and derivatives
Oxanes
Monosaccharides
Vinylogous acids
Heteroaromatic compounds
Secondary alcohols
1,2-diols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
Fatty acyl glycoside
5-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenol ether
Pyranone
Phenol
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
1,2-diol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility11.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-4.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area364.9 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity173.56 m3·mol-1ChemAxon
Polarizability74.36 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
333
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000173
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29262
| Metagene Link |
HMDB29262
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Lp-PLA2 -IN-1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25564731
