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CHEBI:2620 - amaralin

ChEBI IDCHEBI:2620
ChEBI Nameamaralin
Stars
DefinitionAn azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6.
Last Modified9 February 2015
DownloadsMolfile
FormulaC15H20O4
Net Charge0
Average Mass264.321
Monoisotopic Mass264.13616
SMILES[H][C@]12[C@H](C)C[C@]3([H])OC(=O)C(=C)[C@@]3([H])C[C@]1(C)[C@@H](O)[C@@H]1O[C@@H]12
InChIInChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
InChIKeyXPNBRTWIMIGGMT-MIPSWGQUSA-N
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)
amaralin (CHEBI:2620) has role plant metabolite (CHEBI:76924)
amaralin (CHEBI:2620) is a azulenofuran (CHEBI:39433)
amaralin (CHEBI:2620) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidenedecahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one
Synonym  Source
AmaralinKEGG COMPOUND
Manual XrefsDatabases
C09291KEGG COMPOUND
C00003209KNApSAcK
Registry NumbersSources
Reaxys:1349112Reaxys
CAS:6831-10-3KEGG COMPOUND
CAS:6831-10-3ChemIDplus