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CHEBI:149525 - yersiniabactin(1−)

ChEBI IDCHEBI:149525
ChEBI Nameyersiniabactin(1−)
Stars
ASCII Nameyersiniabactin(1-)
DefinitionA 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.
Last Modified21 April 2020
SubmitterAdnan
DownloadsMolfile
FormulaC21H26N3O4S3
Net Charge-1
Average Mass480.657
Monoisotopic Mass480.10909
SMILES[H][C@]1(C2N[C@]([H])([C@@H](O)C(C)(C)C3=N[C@@](C)(C(=O)[O-])CS3)CS2)CSC(c2ccccc2O)=N1
InChIInChI=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
InChIKeyJHYVWAMMAMCUIR-VQNLDRKJSA-M
ChEBI Ontology
Outgoing Relation(s)
yersiniabactin(1−) (CHEBI:149525) is a monocarboxylic acid anion (CHEBI:35757)
yersiniabactin(1−) (CHEBI:149525) is conjugate base of yersiniabactin (CHEBI:29707)
Incoming Relation(s)
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