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CHEBI:168784 - Armillaripin

ChEBI IDCHEBI:168784
ChEBI NameArmillaripin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O6
Net Charge0
Average Mass414.498
Monoisotopic Mass414.20424
SMILESCOc1cc(C)c(C(=O)OC2CC3(C)C2C(C=O)=CC2(O)CC(C)(C)CC23)c(O)c1
InChIInChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3
InChIKeyBGKXQRPQNIXIMH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Armillaripin (CHEBI:168784) is a benzoate ester (CHEBI:36054)
Armillaripin (CHEBI:168784) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(3-ormyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
Manual XrefsDatabases
19989791ChemSpider
HMDB0030404HMDB