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(Q76304616)
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English
4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
megastigmane
1 reference
based on heuristic
inferred from SMILES
mass
190.135765196
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₃H₁₈O
0 references
canonical SMILES
O=C(C=CC1=C(C=CCC1(C)C)C)C
0 references
isomeric SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=O)C
0 references
found in taxon
Nicotiana tabacum
2 references
stated in
A Chemical Study of Burley Tobacco Flavour (Nicotiana tabacum L.). I. Volatile to medium-volatile constituents (b.p. ≦ 84°/0.001 Torr
stated in
Comparison of different extraction methods: steam distillation, simultaneous distillation and extraction and headspace co-distillation, used for the analysis of the volatile components in aged flue-cured tobacco leaves
Identifiers
InChI
InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
0 references
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
0 references
CAS Registry Number
1203-08-3
0 references
PubChem CID
5352711
1 reference
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
ChEBI ID
168826
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
SureChEMBL ID
SCHEMBL4202840
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
SCHEMBL4202838
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
UniChem compound ID
31998147
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID60880769
1 reference
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
DSSTOX compound identifier
DTXCID801022128
0 references
Human Metabolome Database ID
HMDB0059904
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
KNApSAcK ID
C00059410
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
UNII
3QF34T7DB3
1 reference
matched by identifier from
InChIKey
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
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