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InChI=1S/CH4O/c1-2/h2H,1H3
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caffeine
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ChEBI
> Main
CHEBI:34906 - Patent blue
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ChEBI Ontology
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ChEBI Name
Patent blue
ChEBI ID
CHEBI:34906
Stars
This entity has been manually annotated by a third party.
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Formula
C27H31N2O6S2.Na
Net Charge
0
Average Mass
566.668
Monoisotopic Mass
566.15212
InChI
InChI=1S/C27H32N2O6S2.Na/c1-
5-
28(6-
2)
22-
13-
9-
20(10-
14-
22)
27(21-
11-
15-
23(16-
12-
21)
29(7-
3)
8-
4)
25-
18-
17-
24(36(30,31)
32)
19-
26(25)
37(33,34)
35;/h9-
19H,5-
8H2,1-
4H3,(H-
,30,31,32,33,34,35)
;/q;+1/p-
1
InChIKey
SJEYSFABYSGQBG-UHFFFAOYSA-M
SMILES
[Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O
ChEBI Ontology
Outgoing
Patent blue (
CHEBI:34906
)
is a
organic molecular entity (
CHEBI:50860
)
Synonym
Source
Patent blue
KEGG COMPOUND
Manual Xref
Database
C13725
KEGG COMPOUND
View more database links
Registry Number
Type
Source
129-17-9
CAS Registry Number
KEGG COMPOUND
Last Modified
28 July 2014