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Cannabiscitrin

CAT: 0926-AAA52014-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA52014-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
520-14-9
Smiles
CC1=CSC (=C1N) C#N.Cl
Molecular Formula
C21H20O13
Molecular Weight
480.4 g/mol
Controlled
No

Chemical Information

Myricetin 3'-glucoside

Myricetin 3'-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a pentahydroxyflavone, a member of flavonols, a monosaccharide derivative and a myricetin O-glucoside. It is functionally related to a beta-D-glucose.

CAS Number520-14-9
PubChem CID5486615
IUPAC Name2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-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=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
InChI
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
InChIKey
ZJYAVUPWMNHHEU-GFOOFYSOSA-N
Chemical Structure
2D Structure
2D structure of Myricetin 3'-glucoside
CAS: 520-14-9
CID: 5486615
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

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CatalogName
379763Cannabiscitrin

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