EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:175202 - Armillaritin

ChEBI IDCHEBI:175202
ChEBI NameArmillaritin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O7
Net Charge0
Average Mass416.470
Monoisotopic Mass416.18350
SMILES[H][C@]12CC(C)(C)C[C@@]1(O)C=C(C=O)[C@]1(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)C[C@]21C
InChIInChI=1S/C23H28O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,10,16-17,25-26,28-29H,8-9,11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1
InChIKeyCXDPJDYGYSRNDR-MTJRIOAFSA-N
ChEBI Ontology
Outgoing Relation(s)
Armillaritin (CHEBI:175202) is a benzoate ester (CHEBI:36054)
Armillaritin (CHEBI:175202) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aR,7aR,7bR)-3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
116495ChemSpider
Registry NumbersSources
CAS:135247-96-0ChemIDplus