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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:58985 - bihapten 1
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ChEBI Ontology
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ChEBI Name
bihapten 1
ChEBI ID
CHEBI:58985
Definition
A butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C20H28O4
Net Charge
0
Average Mass
332.43390
Monoisotopic Mass
332.19876
InChI
InChI=1S/C20H28O4/c1-
15-
14-
17(24-
20(15)
23)
12-
8-
6-
4-
2-
3-
5-
7-
10-
16-
11-
9-
13-
18(21)
19(16)
22/h9,11,13,17,21-
22H,1-
8,10,12,14H2
InChIKey
SKCQGHHJJUEPFL-UHFFFAOYSA-N
SMILES
Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O
ChEBI Ontology
Outgoing
bihapten 1 (
CHEBI:58985
)
is a
butan-4-olide (
CHEBI:22950
)
bihapten 1 (
CHEBI:58985
)
is a
catechols (
CHEBI:33566
)
IUPAC Name
5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylideneoxolan-2-one
Synonym
Source
5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylidenedihydrofuran-2(3
H
)-one
IUPAC
Registry Numbers
Types
Sources
5585807
Beilstein Registry Number
Beilstein
5585807
Reaxys Registry Number
Reaxys
Citation
Type
Source
3806592
PubMed citation
Europe PMC
Last Modified
22 December 2015