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CHEBI:90956 - 2-exo-hydroxy-1,4-cineole

ChEBI IDCHEBI:90956
ChEBI Name2-exo-hydroxy-1,4-cineole
Stars
ASCII Name2-exo-hydroxy-1,4-cineole
DefinitionA cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
Last Modified4 March 2016
SubmitterAnne Morgat
DownloadsMolfile
FormulaC10H18O2
Net Charge0
Average Mass170.252
Monoisotopic Mass170.13068
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)C2
InChIInChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyIFQZADDJTDGGCP-AEJSXWLSSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) - PubMed (11695850)
Homo sapiens (ncbitaxon:9606) - PubMed (11695850)
Roles Classification
Biological Roles:
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
2-exo-hydroxy-1,4-cineole (CHEBI:90956) has role human xenobiotic metabolite (CHEBI:76967)
2-exo-hydroxy-1,4-cineole (CHEBI:90956) has role rat metabolite (CHEBI:86264)
2-exo-hydroxy-1,4-cineole (CHEBI:90956) is a cineole (CHEBI:23243)
IUPAC Name 
(1R,2S,4S)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol
UniProt Name  Source
2-exo-hydroxy-1,4-cineoleUniProt
Registry NumbersSources
Reaxys:5241415Reaxys
Citations