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CHEBI:169640 - Arnamiol

ChEBI IDCHEBI:169640
ChEBI NameArnamiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31ClO6
Net Charge0
Average Mass450.959
Monoisotopic Mass450.18092
SMILESCOc1cc(O)c(C(=O)OC2CC3(C)C2=C(CO)C(O)C2CC(C)(C)CC23)c(C)c1Cl
InChIInChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3
InChIKeyOMAGQTXDHXASNM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Armillaria mellea (ncbitaxon:47429) - DOI (10.1021/np50043a013)
ChEBI Ontology
Outgoing Relation(s)
Arnamiol (CHEBI:169640) is a benzoate ester (CHEBI:36054)
Arnamiol (CHEBI:169640) is a sesquiterpenoid (CHEBI:26658)
IUPAC Names 
[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
[(2R,4S,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Manual XrefsDatabases
HMDB0035062HMDB
28576292ChemSpider