CHEBI:132815 - 6'-O-acetylpaeoniflorin

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ChEBI Name 6'-O-acetylpaeoniflorin ChEBI ID CHEBI:132815 ChEBI ASCII Name 6'-O-acetylpaeoniflorin Definition A semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. Stars This entity has been manually annotated by the ChEBI Team. Submitter qingping liu 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 C25H30O12 Net Charge 0 Average Mass 522.499 Monoisotopic Mass 522.17373 InChI InChI=1S/C25H30O12/c1-12(26)32-9-14-16(27)17(28)18(29)20(34-14)35-25-8-15-23(25,11-33-19(30)13-6-4-3-5-7-13)21-36-22(25,2)10-24(15,31)37-21/h3-7,14-18,20-21,27-29,31H,8-11H2,1-2H3/t14-,15-,16-,17+,18-,20+,21-,22+,23+,24-,25+/m1/s1 InChIKey RKEWKGLURKYHJJ-YBBFZNMFSA-N SMILES [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=CC=C6)=O Roles Classification Application(s): anti-inflammatory agent Any compound that has anti-inflammatory effects. anti-allergic agent A drug used to treat allergic reactions. View more via ChEBI Ontology ChEBI Ontology Outgoing 6'-O-acetylpaeoniflorin (CHEBI:132815) has functional parent paeoniflorin (CHEBI:7889) 6'-O-acetylpaeoniflorin (CHEBI:132815) has role anti-allergic agent (CHEBI:50857) 6'-O-acetylpaeoniflorin (CHEBI:132815) has role anti-inflammatory agent (CHEBI:67079) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a β-D-glucoside (CHEBI:22798) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a O-acyl carbohydrate (CHEBI:52782) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a acetate ester (CHEBI:47622) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a benzoate ester (CHEBI:36054) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a bridged compound (CHEBI:35990) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a cyclic acetal (CHEBI:59770) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a lactol (CHEBI:38131) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a monoterpene glycoside (CHEBI:72293) 6'-O-acetylpaeoniflorin (CHEBI:132815) is a semisynthetic derivative (CHEBI:72588) IUPAC Name [(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate Synonym Source 6'-acetylpaeoniflorin ChEBI Citation Type Source 26798038 PubMed citation Europe PMC Last Modified 20 January 2017