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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:62665 - SQ 26,992
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ChEBI Name
SQ 26,992
ChEBI ID
CHEBI:62665
Definition
A 1,3-thiazole that is obtained via biohydrolysis of the β-lactam ring of aztreonam.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C13H19N5O9S2
Net Charge
0
Average Mass
453.44800
Monoisotopic Mass
453.06242
InChI
InChI=1S/C13H19N5O9S2/c1-
5(18-
29(24,25)
26)
7(10(20)
21)
16-
9(19)
8(6-
4-
28-
12(14)
15-
6)
17-
27-
13(2,3)
11(22)
23/h4-
5,7,18H,1-
3H3,(H2,14,15)
(H,16,19)
(H,20,21)
(H,22,23)
(H,24,25,26)
/b17-
8-
/t5-
,7-
/m0/s1
InChIKey
IBLNMEMSULYOOK-VEHQQRBSSA-N
SMILES
C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
allergen
A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
SQ 26,992 (
CHEBI:62665
)
has role
allergen (
CHEBI:50904
)
SQ 26,992 (
CHEBI:62665
)
has role
metabolite (
CHEBI:25212
)
SQ 26,992 (
CHEBI:62665
)
is a
1,3-thiazoles (
CHEBI:38418
)
SQ 26,992 (
CHEBI:62665
)
is a
dicarboxylic acid (
CHEBI:35692
)
SQ 26,992 (
CHEBI:62665
)
is a
sulfamic acids (
CHEBI:35719
)
IUPAC Name
(2
S
,3
S
)-
2-
{[(2
Z
)-
2-
(2-
amino-
1,3-
thiazol-
4-
yl)-
2-
{[(2-
carboxypropan-
2-
yl)oxy]imino}acetyl]amino}-
3-
(sulfoamino)butanoic acid
Synonym
Source
SQ 26992
ChemIDplus
Registry Numbers
Types
Sources
6165935
Reaxys Registry Number
Reaxys
87500-74-1
CAS Registry Number
ChemIDplus
Citation
Type
Source
1991925
PubMed citation
Europe PMC
Last Modified
12 March 2019