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ChEBI
> Main
CHEBI:195426 - MXNB
Main
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ChEBI Name
MXNB
ChEBI ID
CHEBI:195426
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C14H19NO4S
Net Charge
0
Average Mass
297.370
Monoisotopic Mass
297.10348
InChI
InChI=1S/C14H19NO4S/c1-
9-
7-
11(8-
10(2)
13(9)
20-
3)
19-
14(18)
15-
6-
4-
5-
12(16)
17/h7-
8H,4-
6H2,1-
3H3,(H,15,18)
(H,16,17)
InChIKey
HZKUEMFRUVOFKX-UHFFFAOYSA-N
SMILES
CSC1=C(C)C=C(OC(=O)NCCCC(O)=O)C=C1C
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):
hapten
Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
MXNB (
CHEBI:195426
)
has role
hapten (
CHEBI:59174
)
MXNB (
CHEBI:195426
)
is a
aryl sulfide (
CHEBI:35683
)
MXNB (
CHEBI:195426
)
is a
carbamate ester (
CHEBI:23003
)
MXNB (
CHEBI:195426
)
is a
methyl sulfide (
CHEBI:86315
)
MXNB (
CHEBI:195426
)
is a
monocarboxylic acid (
CHEBI:25384
)
IUPAC Name
4-({[3,5-dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}amino)butanoic acid
Synonyms
Sources
4-({[3,5-dimethyl-4-(methylthio)phenoxy]carbonyl}amino)butanoic acid
IUPAC
4-[[1-(4-(methylthio)-3,5-xylyloxy)carbonyl]amino]butanoic acid
ChEBI
Manual Xref
Database
8979267
ChemSpider
View more database links
Last Modified
19 July 2023
General Comment
2023-07-19
Additional articles: https://doi.org/10.1021/jf980077v