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CHEBI:71547 - dihydroagarofuran

ChEBI IDCHEBI:71547
ChEBI Namedihydroagarofuran
Stars
DefinitionA eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer).
Last Modified8 January 2013
Submitternamrata
DownloadsMolfile
FormulaC15H26O
Net Charge0
Average Mass222.372
Monoisotopic Mass222.19837
SMILES[H][C@@]12CC[C@]3(C)CCC[C@@H](C)[C@]3(C1)OC2(C)C
InChIInChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1
InChIKeyHVAVUZLEYSAYGE-UXOAXIEHSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
dihydroagarofuran (CHEBI:71547) has role metabolite (CHEBI:25212)
dihydroagarofuran (CHEBI:71547) is a bridged compound (CHEBI:35990)
dihydroagarofuran (CHEBI:71547) is a cyclic ether (CHEBI:37407)
dihydroagarofuran (CHEBI:71547) is a eudesmane sesquiterpenoid (CHEBI:62508)
dihydroagarofuran (CHEBI:71547) is a organic heterotricyclic compound (CHEBI:26979)
Incoming Relation(s)
dihydroagarofuran sesquiterpenoid (CHEBI:71548) has parent hydride dihydroagarofuran (CHEBI:71547)
IUPAC Name 
(3R,5aS,9R,9aS)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine
Synonym  Source
dihydro-β-agarofuranChEBI
Registry NumbersSources
Reaxys:1423249Reaxys
Citations