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,
InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:81274 - Lappaol B
Main
ChEBI Ontology
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ChEBI Name
Lappaol B
ChEBI ID
CHEBI:81274
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Molfile
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Formula
C31H34O9
Net Charge
0
Average Mass
550.59630
Monoisotopic Mass
550.22028
InChI
InChI=1S/C31H34O9/c1-
35-
25-
8-
5-
17(12-
27(25)
37-
3)
9-
20-
16-
39-
31(34)
21(20)
10-
18-
11-
22-
23(15-
32)
29(40-
30(22)
28(13-
18)
38-
4)
19-
6-
7-
24(33)
26(14-
19)
36-
2/h5-
8,11-
14,20-
21,23,29,32-
33H,9-
10,15-
16H2,1-
4H3/t20-
,21+,23-
,29+/m0/s1
InChIKey
KNSPNZVXPUCWMJ-WHNHDLKRSA-N
SMILES
COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1
ChEBI Ontology
Outgoing
Lappaol B (
CHEBI:81274
)
is a
benzofurans (
CHEBI:35259
)
Manual Xref
Database
C17685
KEGG COMPOUND
View more database links