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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:119380 - LSM-30829
Main
ChEBI Ontology
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ChEBI Name
LSM-30829
ChEBI ID
CHEBI:119380
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Molfile
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Formula
C30H40N4O4
Net Charge
0
Average Mass
520.664
Monoisotopic Mass
520.30496
InChI
InChI=1S/C30H40N4O4/c1-
19(2)
31-
30(37)
32(5)
16-
26-
20(3)
15-
34(21(4)
17-
35)
29(36)
28-
27(23-
12-
8-
7-
11-
22(23)
18-
38-
26)
24-
13-
9-
10-
14-
25(24)
33(28)
6/h7-
14,19-
21,26,35H,15-
18H2,1-
6H3,(H,31,37)
/t20-
,21+,26+/m0/s1
InChIKey
OXCUXFUTEKJJPF-LZCXECNNSA-N
SMILES
C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[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-30829 (
CHEBI:119380
)
is a
indolyl carboxylic acid (
CHEBI:46867
)
Manual Xref
Database
LSM-30829
LINCS
View more database links