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CHEBI:132815 - 6'-O-acetylpaeoniflorin

ChEBI IDCHEBI:132815
ChEBI Name6'-O-acetylpaeoniflorin
Stars
ASCII Name6'-O-acetylpaeoniflorin
DefinitionA semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin.
Last Modified20 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC25H30O12
Net Charge0
Average Mass522.503
Monoisotopic Mass522.17373
SMILES[H][C@]12O[C@]3(O)C[C@](C)(O1)[C@@]1(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C[C@]3([H])[C@@]21COC(=O)c1ccccc1
InChIInChI=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
InChIKeyRKEWKGLURKYHJJ-YBBFZNMFSA-N
Roles Classification
Applications:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
anti-allergic agent  A drug used to treat allergic reactions.
ChEBI Ontology
Outgoing Relation(s)
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 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)
6'-O-acetylpaeoniflorin (CHEBI:132815) is a β-D-glucoside (CHEBI:22798)
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'-acetylpaeoniflorinChEBI
Citations