CHEBI:9522 - theogallin

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ChEBI Name theogallin ChEBI ID CHEBI:9522 Definition 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). Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C14H16O10 Net Charge 0 Average Mass 344.27084 Monoisotopic Mass 344.07435 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 SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing theogallin (CHEBI:9522) has functional parent (−)-quinic acid (CHEBI:17521) theogallin (CHEBI:9522) has functional parent gallic acid (CHEBI:30778) theogallin (CHEBI:9522) is a gallate ester (CHEBI:37576) theogallin (CHEBI:9522) is a monocarboxylic acid (CHEBI:25384) theogallin (CHEBI:9522) is a tertiary alcohol (CHEBI:26878) IUPAC Name (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid Synonym Source Theogallin KEGG COMPOUND Manual Xrefs Databases C00002676 KNApSAcK C10834 KEGG COMPOUND View more database links Registry Numbers Types Sources 17365-11-6 CAS Registry Number KEGG COMPOUND 2226689 Beilstein Registry Number Beilstein 3169213 Reaxys Registry Number Reaxys Citations Types Sources 17725856 PubMed citation Europe PMC 17910815 PubMed citation Europe PMC Last Modified 28 July 2014