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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:101019 - LSM-12392
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ChEBI Ontology
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ChEBI Name
LSM-12392
ChEBI ID
CHEBI:101019
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
C27H33F3N2O4
Net Charge
0
Average Mass
506.558
Monoisotopic Mass
506.23924
InChI
InChI=1S/C27H33F3N2O4/c1-
18-
14-
32(19(2)
16-
33)
26(35)
23-
11-
7-
6-
10-
22(23)
21-
9-
5-
4-
8-
20(21)
17-
36-
24(18)
15-
31(3)
25(34)
12-
13-
27(28,29)
30/h4-
11,18-
19,24,33H,12-
17H2,1-
3H3/t18-
,19+,24+/m1/s1
InChIKey
VGVIGMMHZQAXDN-IMWIBFENSA-N
SMILES
C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO
ChEBI Ontology
Outgoing
LSM-12392 (
CHEBI:101019
)
is a
fatty amide (
CHEBI:29348
)
Manual Xref
Database
LSM-12392
LINCS
View more database links