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3-Galloylquinic acid

CAT: 0013-GTR19260868Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260868Size:10 mg
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Description
3-Galloylquinic acid
CAS Number
17365-11-6
Purity
95.0% (HPLC)
Notes
For research use only.

Chemical Information

Theogallin

Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of ()-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a monocarboxylic acid, a tertiary alcohol and a gallate ester. It is functionally related to a (-)-quinic acid and a gallic acid.

CAS Number17365-11-6
PubChem CID442988
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
Molecular FormulaC14H16O10
Molecular Weight344.27
XLogP-1.2
Topological Polar Surface Area185
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity484
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
InChIKey
LDPLFHGGZNSKDS-FTBFGRRBSA-N
Chemical Structure
2D Structure
2D structure of Theogallin
CAS: 17365-11-6
CID: 442988
Formula: C14H16O10
MW: 344.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.27
XLogP3-1.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass344.07434670
Monoisotopic Mass344.07434670
Topological Polar Surface Area185 Ų
Heavy Atom Count24
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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