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ChEBI
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CHEBI:149525 - yersiniabactin(1−)
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ChEBI Name
yersiniabactin(1−)
ChEBI ID
CHEBI:149525
ChEBI ASCII Name
yersiniabactin(1-)
Definition
A monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C21H26N3O4S3
Net Charge
-1
Average Mass
480.640
Monoisotopic Mass
480.10909
InChI
InChI=1S/C21H27N3O4S3/c1-
20(2,18-
24-
21(3,10-
31-
18)
19(27)
28)
15(26)
12-
8-
30-
17(22-
12)
13-
9-
29-
16(23-
13)
11-
6-
4-
5-
7-
14(11)
25/h4-
7,12-
13,15,17,22,25-
26H,8-
10H2,1-
3H3,(H,27,28)
/p-
1/t12-
,13+,15+,17?,21+/m0/s1
InChIKey
JHYVWAMMAMCUIR-VQNLDRKJSA-M
SMILES
C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C([O-])=O)C)(C)C)O)[H])[H])O
ChEBI Ontology
Outgoing
yersiniabactin(1−) (
CHEBI:149525
)
is a
monocarboxylic acid anion (
CHEBI:35757
)
yersiniabactin(1−) (
CHEBI:149525
)
is conjugate base of
yersiniabactin (
CHEBI:29707
)
Incoming
ferric yersiniabactin (
CHEBI:143131
)
has part
yersiniabactin(1−) (
CHEBI:149525
)
yersiniabactin (
CHEBI:29707
)
is conjugate acid of
yersiniabactin(1−) (
CHEBI:149525
)
IUPAC Name
(4
S
)-
2-
[(1
S
)-
1-
hydroxy-
1-
{(4
R
)-
2-
[(4
R
)-
2-
(2-
hydroxyphenyl)-
4,5-
dihydro-
1,3-
thiazol-
4-
yl]-
1,3-
thiazolidin-
4-
yl}-
2-
methylpropan-
2-
yl]-
4-
methyl-
4,5-
dihydro-
1,3-
thiazole-
4-
carboxylate
Last Modified
21 April 2020