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Gastrodin Impurity 14

CAT: 1407-AB1667Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB1667Size:20 mg
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CAS Number
15397-25-8
Purity
98% (HPLC)
Molecular Formula
C13H16O8
Molecular Weight
300.26

Chemical Information

4-(beta-D-glucopyranosyloxy)benzoic acid

4-(beta-D-glucosyloxy)benzoic acid is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate.

CAS Number15397-25-8
PubChem CID440186
IUPAC Name4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Molecular FormulaC13H16O8
Molecular Weight300.26
XLogP-0.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity354
SMILES
C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
XSSDYIMYZONMBL-BZNQNGANSA-N
Chemical Structure
2D Structure
2D structure of 4-(beta-D-glucopyranosyloxy)benzoic acid
CAS: 15397-25-8
CID: 440186
Formula: C13H16O8
MW: 300.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.26
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass300.08451746
Monoisotopic Mass300.08451746
Topological Polar Surface Area137 Ų
Heavy Atom Count21
Formal Charge0
Complexity354
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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