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CHEBI:169037 - Armillaric acid

ChEBI IDCHEBI:169037
ChEBI NameArmillaric acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O7
Net Charge0
Average Mass416.470
Monoisotopic Mass416.18350
SMILES[H][C@]12CC(C)(C)C[C@@]1([H])C=C(C(=O)O)[C@]1(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)C[C@]21C
InChIInChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27)/t12-,15+,17-,22-,23+/m1/s1
InChIKeyAOCKXACXCVTXBB-NJHYUGCKSA-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)
Armillaric acid (CHEBI:169037) is a benzoate ester (CHEBI:36054)
Armillaric acid (CHEBI:169037) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(2R,2aS,4aS,7aS,7bR)-2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic acid
Manual XrefsDatabases
111563ChemSpider
Registry NumbersSources
CAS:129251-06-5ChemIDplus