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CHEBI:169249 - Armillane

ChEBI IDCHEBI:169249
ChEBI NameArmillane
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O7
Net Charge0
Average Mass420.502
Monoisotopic Mass420.21480
SMILESCc1cc(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)c(O)cc1O
InChIInChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3
InChIKeyXAJFXYLALLZDAD-UHFFFAOYSA-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)
Armillane (CHEBI:169249) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate
Manual XrefsDatabases
35014018ChemSpider
HMDB0035779HMDB