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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:101291 - LSM-12657
Main
ChEBI Ontology
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ChEBI Name
LSM-12657
ChEBI ID
CHEBI:101291
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Molfile
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SDF
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Formula
C25H27N5O3S
Net Charge
0
Average Mass
477.581
Monoisotopic Mass
477.18346
InChI
InChI=1S/C25H27N5O3S/c31-
14-
18-
20-
12-
30-
19(4-
3-
17(25(30)
33)
16-
5-
7-
26-
8-
6-
16)
23(29(20)
13-
21-
27-
9-
10-
34-
21)
22(18)
24(32)
28-
11-
15-
1-
2-
15/h3-
10,15,18,20,22-
23,31H,1-
2,11-
14H2,(H,28,32)
/t18-
,20-
,22+,23+/m0/s1
InChIKey
HSQWCVQVATZDQW-NEKRIBJYSA-N
SMILES
C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]2N3CC6=NC=CS6)CO
ChEBI Ontology
Outgoing
LSM-12657 (
CHEBI:101291
)
is a
bipyridines (
CHEBI:50511
)
Manual Xref
Database
LSM-12657
LINCS
View more database links