Theogallin
CAS Registry Number®
17365-11-6
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CAS Name
TheogallinMolecular Formula
C14H16O10Molecular Mass
344.27Cite this Page
Theogallin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=17365-11-6 (retrieved ) (CAS RN: 17365-11-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
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
InChIKey=LDPLFHGGZNSKDS-FTBFGRRBSA-N
SMILES
O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O
Canonical SMILES
O=C(O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1
Other Names for this Substance
- Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester
- Theogallin
- Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-2,3,5-trihydroxycyclohexyl ester, [1R-(1α,2β,3β,5β)]-
- 3-Galloylquinic acid
- Quinic acid, 3-gallate
