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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:7891 - Paeonolide
Main
ChEBI Ontology
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ChEBI Name
Paeonolide
ChEBI ID
CHEBI:7891
Stars
This entity has been manually annotated by a third party.
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Formula
C20H28O12
Net Charge
0
Average Mass
460.430
Monoisotopic Mass
460.15808
InChI
InChI=1S/C20H28O12/c1-
8(21)
10-
4-
3-
9(28-
2)
5-
12(10)
31-
20-
18(27)
16(25)
15(24)
13(32-
20)
7-
30-
19-
17(26)
14(23)
11(22)
6-
29-
19/h3-
5,11,13-
20,22-
27H,6-
7H2,1-
2H3/t11-
,13+,14-
,15+,16-
,17+,18+,19-
,20+/m0/s1
InChIKey
IDZZECHGWAZTIB-NYBIBFQCSA-N
SMILES
COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
ChEBI Ontology
Outgoing
Paeonolide (
CHEBI:7891
)
is a
glycoside (
CHEBI:24400
)
Synonym
Source
Paeonolide
KEGG COMPOUND
Manual Xrefs
Databases
C00002705
KNApSAcK
C10715
KEGG COMPOUND
View more database links
Registry Number
Type
Source
72520-92-4
CAS Registry Number
KEGG COMPOUND
Last Modified
28 July 2014