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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:3206 - buddledin A
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ChEBI Ontology
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ChEBI Name
buddledin A
ChEBI ID
CHEBI:3206
Definition
A sesquiterpenoid based on a humulane skeleton.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C17H24O3
Net Charge
0
Average Mass
276.37070
Monoisotopic Mass
276.17254
InChI
InChI=1S/C17H24O3/c1-
10-
7-
6-
8-
11(2)
15(19)
16(20-
12(3)
18)
14-
13(10)
9-
17(14,4)
5/h8,13-
14,16H,1,6-
7,9H2,2-
5H3/b11-
8+/t13-
,14+,16-
/m1/s1
InChIKey
SXWKLEULMBLXJM-PCRFWOPQSA-N
SMILES
[H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C
ChEBI Ontology
Outgoing
buddledin A (
CHEBI:3206
)
has parent hydride
humulane (
CHEBI:36523
)
buddledin A (
CHEBI:3206
)
is a
acetate ester (
CHEBI:47622
)
buddledin A (
CHEBI:3206
)
is a
carbobicyclic compound (
CHEBI:36785
)
buddledin A (
CHEBI:3206
)
is a
sesquiterpenoid (
CHEBI:26658
)
IUPAC Name
(1
R
,2
R
,4
E
,9
S
)-
4,11,11-
trimethyl-
8-
methylidene-
3-
oxobicyclo[7.2.0]undec-
4-
en-
2-
yl acetate
Manual Xrefs
Databases
C00003105
KNApSAcK
C09623
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
2056590
Reaxys Registry Number
Reaxys
62346-20-7
CAS Registry Number
KEGG COMPOUND
62346-20-7
CAS Registry Number
ChemIDplus
Last Modified
28 July 2014