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CHEBI:70396 - hyperaspidinol A

ChEBI IDCHEBI:70396
ChEBI Namehyperaspidinol A
Stars
DefinitionAn organic heterotricyclic compound found in Hypericum chinense.
Last Modified22 June 2015
DownloadsMolfile
FormulaC32H32O9
Net Charge0
Average Mass560.599
Monoisotopic Mass560.20463
SMILES[H][C@@]12Cc3c(OC)c(C)c(O)c(C(=O)CC(C)C)c3OC1(c1ccc3c(c1)OCO3)O[C@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C32H32O9/c1-16(2)9-22(33)28-29(34)17(3)30(35-4)21-11-20-13-25(18-5-7-23-26(10-18)38-14-36-23)40-32(20,41-31(21)28)19-6-8-24-27(12-19)39-15-37-24/h5-8,10,12,16,20,25,34H,9,11,13-15H2,1-4H3/t20-,25-,32?/m0/s1
InChIKeyYDLZATQDFWVOBH-XCOQECSBSA-N
Species of MetaboliteComponentSourceComments
Hypericum chinense (IPNI:433315-1) leaf (BTO:0000713) PubMed (21043475) 95% EtOH extract of dried, chopped leaves
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.
ChEBI Ontology
Outgoing Relation(s)
hyperaspidinol A (CHEBI:70396) has role plant metabolite (CHEBI:76924)
hyperaspidinol A (CHEBI:70396) is a aromatic ketone (CHEBI:76224)
hyperaspidinol A (CHEBI:70396) is a benzodioxoles (CHEBI:38298)
hyperaspidinol A (CHEBI:70396) is a monomethoxybenzene (CHEBI:25235)
hyperaspidinol A (CHEBI:70396) is a organic heterotricyclic compound (CHEBI:26979)
hyperaspidinol A (CHEBI:70396) is a phenols (CHEBI:33853)
IUPAC Name 
1-[(2S,3aS)-2,9a-bis(2H-1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,9a-tetrahydro-4H-furo[2,3-b][1]benzopyran-8-yl]-3-methylbutan-1-one
Registry NumbersSources
Reaxys:21068378Reaxys
Citations