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Quercetagitrin

CAT: 0127-BUP04868-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04868-05Size:50 mg
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CAS Number
548-75-4
Synonyms
Quercetagetin-7-O-glucoside
Purity
=98%
Smiles
OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Quercetagitrin

Quercetagitrin is a glycoside and a member of flavonoids.

CAS Number548-75-4
PubChem CID5320826
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC21H20O13
Molecular Weight480.4
XLogP0
Topological Polar Surface Area227
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity789
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1
InChIKey
IDTDRZPBDLMCLB-HSOQPIRZSA-N
Chemical Structure
2D Structure
2D structure of Quercetagitrin
CAS: 548-75-4
CID: 5320826
Formula: C21H20O13
MW: 480.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
XLogP30
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass480.09039069
Monoisotopic Mass480.09039069
Topological Polar Surface Area227 Ų
Heavy Atom Count34
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
BUP08749-01Quercetagetin
BUP23178Quercetagetin 3-methyl ether 7-glucoside

Alternative Products

CatalogName
HY-N4150-01Quercetagitrin
HY-N4150R-01Quercetagitrin (Standard)

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