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CHEBI:227550 - 4-O-methylarmillaridin

ChEBI IDCHEBI:227550
ChEBI Name4-O-methylarmillaridin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31ClO6
Net Charge0
Average Mass462.970
Monoisotopic Mass462.18092
SMILESCOc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23OC)c(C)c1Cl
InChIInChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16+,19-,24-,25+/m1/s1
InChIKeyOFHJKWNSOIQOPB-JJYCJAGASA-N
Species of MetaboliteComponentSourceComments
Armillariaspecies (ncbitaxon:1906949) - PubMed (21376582)
ChEBI Ontology
Outgoing Relation(s)
4-O-methylarmillaridin (CHEBI:227550) is a benzoate ester (CHEBI:36054)
4-O-methylarmillaridin (CHEBI:227550) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Manual XrefsDatabases
26343828ChemSpider