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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:106374 - LSM-17733
Main
ChEBI Ontology
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ChEBI Name
LSM-17733
ChEBI ID
CHEBI:106374
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
C26H34N2O6S
Net Charge
0
Average Mass
502.625
Monoisotopic Mass
502.21376
InChI
InChI=1S/C26H34N2O6S/c1-
5-
6-
20-
9-
12-
25-
23(13-
20)
34-
24(18(2)
14-
28(19(3)
17-
29)
35(25,32)
33)
16-
27(4)
15-
21-
7-
10-
22(11-
8-
21)
26(30)
31/h5-
13,18-
19,24,29H,14-
17H2,1-
4H3,(H,30,31)
/t18-
,19+,24+/m1/s1
InChIKey
HCERARMSZYIAOP-IMWIBFENSA-N
SMILES
CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@@H](C)CO
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
LSM-17733 (
CHEBI:106374
)
is a
benzoic acids (
CHEBI:22723
)
Manual Xref
Database
LSM-17733
LINCS
View more database links