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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:100435 - LSM-11810
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ChEBI Ontology
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ChEBI Name
LSM-11810
ChEBI ID
CHEBI:100435
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Molfile
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Formula
C25H28N4O4
Net Charge
0
Average Mass
448.515
Monoisotopic Mass
448.21106
InChI
InChI=1S/C25H28N4O4/c30-
13-
18-
20-
12-
28-
19(8-
7-
17(25(28)
33)
16-
2-
1-
9-
26-
11-
16)
22(29(20)
24(32)
15-
5-
6-
15)
21(18)
23(31)
27-
10-
14-
3-
4-
14/h1-
2,7-
9,11,14-
15,18,20-
22,30H,3-
6,10,12-
13H2,(H,27,31)
/t18-
,20-
,21+,22+/m1/s1
InChIKey
YVZLAXVGGRSZTP-YJMBLLCNSA-N
SMILES
C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]2N3C(=O)C6CC6)CO
ChEBI Ontology
Outgoing
LSM-11810 (
CHEBI:100435
)
is a
bipyridines (
CHEBI:50511
)
Manual Xref
Database
LSM-11810
LINCS
View more database links