CHEBI:169037 - Armillaric acid

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ChEBI Name Armillaric acid
ChEBI ID CHEBI:169037
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C23H28O7
Net Charge 0
Average Mass 416.470
Monoisotopic Mass 416.18350
InChI InChI=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
InChIKey AOCKXACXCVTXBB-NJHYUGCKSA-N
SMILES O[C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C(O)=O)[H])[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
111563 ChemSpider
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Registry Number Type Source
129251-06-5 CAS Registry Number ChemIDplus