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CHEBI:171676 - Armillarin

ChEBI IDCHEBI:171676
ChEBI NameArmillarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O6
Net Charge0
Average Mass414.498
Monoisotopic Mass414.20424
SMILES[H][C@]12CC(C)(C)C[C@@]1([H])C=C(C=O)[C@]1(O)[C@H](OC(=O)c3c(C)cc(OC)cc3O)C[C@]21C
InChIInChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1
InChIKeyISKWRTCZWOXOOF-GNMVUSIZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Armillarin (CHEBI:171676) is a benzoate ester (CHEBI:36054)
Armillarin (CHEBI:171676) 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] 2-hydroxy-4-methoxy-6-methylbenzoate
Manual XrefsDatabases
118323ChemSpider
Registry NumbersSources
CAS:83329-14-0ChemIDplus