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CHEBI:63418 - benzylpenicilloate(2−)
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ChEBI Name
benzylpenicilloate(2−)
ChEBI ID
CHEBI:63418
ChEBI ASCII Name
benzylpenicilloate(2-)
Definition
The penicilloate(2−) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C16H18N2O5S
Net Charge
-2
Average Mass
350.39000
Monoisotopic Mass
350.09474
InChI
InChI=1S/C16H20N2O5S/c1-
16(2)
12(15(22)
23)
18-
13(24-
16)
11(14(20)
21)
17-
10(19)
8-
9-
6-
4-
3-
5-
7-
9/h3-
7,11-
13,18H,8H2,1-
2H3,(H,17,19)
(H,20,21)
(H,22,23)
/p-
2/t11-
,12-
,13+/m0/s1
InChIKey
HCYWNSXLUZRKJX-RWMBFGLXSA-L
SMILES
[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O
ChEBI Ontology
Outgoing
benzylpenicilloate(2−) (
CHEBI:63418
)
is a
penicilloate(2−) (
CHEBI:62524
)
benzylpenicilloate(2−) (
CHEBI:63418
)
is conjugate base of
benzylpenicilloic acid (
CHEBI:61222
)
Incoming
benzylpenicilloic acid (
CHEBI:61222
)
is conjugate acid of
benzylpenicilloate(2−) (
CHEBI:63418
)
IUPAC Name
(2
R
,4
S
)-
2-
{(
R
)-
carboxylato[(phenylacetyl)amino]methyl}-
5,5-
dimethyl-
1,3-
thiazolidine-
4-
carboxylate
Synonym
Source
benzylpenicilloate
ChEBI
Registry Number
Type
Source
6075892
Reaxys Registry Number
Reaxys
Citations
Types
Sources
13930142
PubMed citation
Europe PMC
2058815
PubMed citation
Europe PMC
6975618
PubMed citation
Europe PMC
7305936
PubMed citation
Europe PMC
Last Modified
16 December 2011