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CHEBI:185923 - armillaridin

ChEBI IDCHEBI:185923
ChEBI Namearmillaridin
Stars
Last Modified20 April 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H29ClO6
Net Charge0
Average Mass448.943
Monoisotopic Mass448.16527
SMILES[H][C@]12CC(C)(C)C[C@@]1([H])C=C(C=O)[C@]1(O)[C@H](OC(=O)c3c(O)cc(OC)c(Cl)c3C)C[C@]21C
InChIInChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1
InChIKeyQETHRCCHQRWBIJ-OXKPQTCESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
armillaridin (CHEBI:185923) is a benzoate ester (CHEBI:36054)
armillaridin (CHEBI:185923) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-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
26345562ChemSpider
FDB013770FooDB
C00021454KNApSAcK
CPD-20179MetaCyc
HMDB0035134HMDB
Registry NumbersSources
CAS:96684-80-9ChemIDplus
Citations