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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:135691 - cetotiamine
Main
ChEBI Ontology
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ChEBI Name
cetotiamine
ChEBI ID
CHEBI:135691
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C18H26N4O6S
Net Charge
0
Average Mass
426.489
Monoisotopic Mass
426.15731
InChI
InChI=1S/C18H26N4O6S/c1-
5-
26-
17(24)
28-
8-
7-
15(29-
18(25)
27-
6-
2)
12(3)
22(11-
23)
10-
14-
9-
20-
13(4)
21-
16(14)
19/h9,11H,5-
8,10H2,1-
4H3,(H2,19,20,21)
/b15-
12-
InChIKey
YBROOZNJUDHTGE-QINSGFPZSA-N
SMILES
C(N(/C(=C(\SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C=1C(N)=NC(=NC1)C
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cetotiamine (
CHEBI:135691
)
is a
aminopyrimidine (
CHEBI:38338
)
Synonyms
Sources
cetotiamine HCl
DrugCentral
cetotiamine hydrochloride
DrugCentral
Manual Xref
Database
3081
DrugCentral
View more database links
Registry Number
Type
Source
137-76-8
CAS Registry Number
DrugCentral
Last Modified
23 February 2017