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Glycitin

CAT: 0024-sc-203420ASize: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203420ASize:25 mg
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CAS Number
40246-10-4

Chemical Information

Glycitin

Glycitin is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a 7-hydroxyisoflavones 7-O-beta-D-glucoside, a hydroxyisoflavone, a methoxyisoflavone and a monosaccharide derivative.

CAS Number40246-10-4
PubChem CID187808
IUPAC Name3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC22H22O10
Molecular Weight446.4
XLogP0.6
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity690
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKey
OZBAVEKZGSOMOJ-MIUGBVLSSA-N
Chemical Structure
2D Structure
2D structure of Glycitin
CAS: 40246-10-4
CID: 187808
Formula: C22H22O10
MW: 446.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP30.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass446.12129689
Monoisotopic Mass446.12129689
Topological Polar Surface Area155 Ų
Heavy Atom Count32
Formal Charge0
Complexity690
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
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