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CHEBI:132788 - paeoniflorigenone

ChEBI IDCHEBI:132788
ChEBI Namepaeoniflorigenone
Stars
DefinitionA terpenoid with formula C17H18O6, isolated from several species of Paeoniae.
Secondary ChEBI IDCHEBI:69582
Last Modified17 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC17H18O6
Net Charge0
Average Mass318.325
Monoisotopic Mass318.11034
SMILES[H][C@@]12O[C@]3(O)C[C@@]([H])(C(=O)C[C@]3(C)O1)[C@H]2COC(=O)c1ccccc1
InChIInChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1
InChIKeyBANPEMKDTXIFRE-LQPBRMSDSA-N
Species of MetaboliteComponentSourceComments
Paeonia rockii subsp. rockii (ncbitaxon:459179) root (BTO:0001188) PubMed (21954959) Isolated from chloroform soluble extract of air-dried and powdered roots
Paeonia lactiflora (ncbitaxon:35924) root (BTO:0001188) PubMed (19772486)
Paeonia clusii (ncbitaxon:40705) root (BTO:0001188) PubMed (12064719)
Paeonia suffruticosa (ncbitaxon:45171) bark (BTO:0001301) PubMed (17260795)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
neuromuscular agent  A drug used for its actions on skeletal muscle.
ChEBI Ontology
Outgoing Relation(s)
paeoniflorigenone (CHEBI:132788) has role neuromuscular agent (CHEBI:51372)
paeoniflorigenone (CHEBI:132788) has role plant metabolite (CHEBI:76924)
paeoniflorigenone (CHEBI:132788) is a alicyclic ketone (CHEBI:36132)
paeoniflorigenone (CHEBI:132788) is a benzoate ester (CHEBI:36054)
paeoniflorigenone (CHEBI:132788) is a bridged compound (CHEBI:35990)
paeoniflorigenone (CHEBI:132788) is a cyclic acetal (CHEBI:59770)
paeoniflorigenone (CHEBI:132788) is a lactol (CHEBI:38131)
paeoniflorigenone (CHEBI:132788) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
[(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate
Synonym  Source
(+)-PaeoniflorigenoneKNApSAcK
Manual XrefsDatabases
C00010954KNApSAcK
C17453KEGG COMPOUND
Registry NumbersSources
Reaxys:7042298Reaxys
CAS:80454-42-8ChemIDplus
Citations