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Chemical structure of Theogallin

GC61331

Theogallin

Also known as (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

Theogallin (3-Galloylquinic acid) is an active ingredient in decaffeinated green tea extract

ChemicalCAS17365-11-6MW344.27FormulaC14H16O10
CAS number
17365-11-6
Molecular weight
344.27
Formula
C14H16O10
InChIKey
LDPLFHGGZNSKDS-FTBFGRRBSA-N
Catalogue number
GC61331
Brand
GLPBIO
Computed properties PubChem CID 442988 · XLogP -1.2 · TPSA 185 Ų · H-bond donors 7
XLogP
-1.2
TPSA
185 Ų
H-bond donors
7
H-bond acceptors
10
Rotatable bonds
4
Heavy atoms
24

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

Computed descriptors from PubChem (CID 442988), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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