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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:90956 - 2-
exo
-hydroxy-1,4-cineole
Main
ChEBI Ontology
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ChEBI Name
2-
exo
-hydroxy-1,4-cineole
ChEBI ID
CHEBI:90956
ChEBI ASCII Name
2-exo-hydroxy-1,4-cineole
Definition
A cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented
exo
(
S
configuration).
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Anne Morgat
Supplier Information
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Molfile
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Molfile
Formula
C10H18O2
Net Charge
0
Average Mass
170.249
Monoisotopic Mass
170.13068
InChI
InChI=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
InChIKey
IFQZADDJTDGGCP-AEJSXWLSSA-N
SMILES
[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C
Metabolite of Species
Details
Rattus norvegicus
(NCBI:txid10116)
See:
PubMed
Homo sapiens
(NCBI:txid9606)
See:
PubMed
Roles Classification
Biological Role
(s):
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
rat metabolite
Any mammalian metabolite produced during a metabolic reaction in rat (
Rattus norvegicus
).
volatile oil component
Any plant metabolite that is found naturally as a component of a volatile oil.
(via
cineole
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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
(1
R
,2
S
,4
S
)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol
Synonym
Source
2-
exo
-hydroxy-1,4-cineole
UniProt
Registry Number
Type
Source
5241415
Reaxys Registry Number
Reaxys
Citation
Type
Source
11695850
PubMed citation
SUBMITTER
Last Modified
04 March 2016