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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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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
(4S)-2-[(1S)-1-hydroxy-1-{(4R)-2-[(4R)-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