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CHEBI:204075 - 12-Acetoxy-13-epi-neoverrucosan-5-one

ChEBI IDCHEBI:204075
ChEBI Name12-Acetoxy-13-epi-neoverrucosan-5-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H25BrO5
Net Charge0
Average Mass437.330
Monoisotopic Mass436.08854
SMILESCC(=O)OCC(=O)[C@]1(C)CC[C@H]2[C@@H]1c1cc(C)c(Br)c(O)c1C(=O)C2(C)C
InChIInChI=1S/C21H25BrO5/c1-10-8-12-15(18(25)17(10)22)19(26)20(3,4)13-6-7-21(5,16(12)13)14(24)9-27-11(2)23/h8,13,16,25H,6-7,9H2,1-5H3/t13-,16-,21-/m0/s1
InChIKeyHEZKMHDIQHFUBS-PCMMCCAGSA-N
Species of MetaboliteComponentSourceComments
Hamigera (ncbitaxon:39196) - PubMed (23925673)
ChEBI Ontology
Outgoing Relation(s)
12-Acetoxy-13-epi-neoverrucosan-5-one (CHEBI:204075) is a tetralins (CHEBI:36786)
IUPAC Name 
[2-[(1R,3aS,9bR)-7-bromo-6-hydroxy-1,4,4,8-tetramethyl-5-oxo-2,3,3a,9b-tetrahydrocyclopenta[a]naphthalen-1-yl]-2-oxoethyl] acetate
Manual XrefsDatabases
78439674ChemSpider