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Beta-Glucogallin

CAT: 1596-AR-G01070-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01070-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13405-60-2
Synonyms
(2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl3,4,5-trihydroxybenzoate; ?-Glucogallin; [[ (2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) oxan-2-yl]3,4,5-trihydroxybenzoate; 1-Galloyl-?-D-glucose; 1- (3,4,5-Trihydroxybenzoate) ?-D-Glucopyranose;1-Gallate-?-D-glucopyranose; 1-Gallate-?-D-glucose; 1 (?) -O-Galloylglucose; 1-Galloyl-?-glucose; 1-Galloylglucose; 1-O-Galloyl-?-D-glucopyranose; 1-O-Galloyl-?-D-glucose; D-Glucose 1- (3,4,5-trihydroxybenzoate) ; Gallotannin 1; ?-D-Glucogallin
Molecular Formula
C13H16O10
Molecular Weight
332.27
API Name
Gallic Acid

Chemical Information

1-O-Galloyl-beta-D-glucose

1-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a galloyl beta-D-glucose and a gallate ester.

CAS Number13405-60-2
PubChem CID124021
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC13H16O10
Molecular Weight332.26
XLogP-1.4
Topological Polar Surface Area177
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity406
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
InChIKey
GDVRUDXLQBVIKP-HQHREHCSSA-N
Chemical Structure
2D Structure
2D structure of 1-O-Galloyl-beta-D-glucose
CAS: 13405-60-2
CID: 124021
Formula: C13H16O10
MW: 332.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.26
XLogP3-1.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass332.07434670
Monoisotopic Mass332.07434670
Topological Polar Surface Area177 Ų
Heavy Atom Count23
Formal Charge0
Complexity406
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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