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CHEBI:143131 - ferric yersiniabactin

ChEBI IDCHEBI:143131
ChEBI Nameferric yersiniabactin
Stars
DefinitionAn iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination.
Last Modified21 April 2020
SubmitterR. Stephan
DownloadsMolfile
FormulaC21H23FeN3O4S3
Net Charge0
Average Mass533.478
Monoisotopic Mass533.02001
SMILES[H][C@]12[O][Fe]345([O]C(=O)[C@@]6(C)CSC(=[N]63)C1(C)C)[O]c1ccccc1C1=[N]4[C@]([H])(CS1)C1SC[C@]2([H])[N]15
InChIInChI=1S/C21H25N3O4S3.Fe/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;/h4-7,12-13,15,17,25H,8-10H2,1-3H3,(H,27,28);/q-2;+4/p-2/t12-,13+,15+,17?,21+;/m0./s1
InChIKeyCLXCFZCRXPNFHJ-AOWBWOEMSA-L
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
virulence factor  Any toxin secreted by bacteria, viruses, fungi or protozoa enabling them to achieve colonisation of a niche in the host, inhibit or evade the host's immune response, enter and exit cells, or obtain nutrition from the host.
ChEBI Ontology
Outgoing Relation(s)
ferric yersiniabactin (CHEBI:143131) has part iron(3+) (CHEBI:29034)
ferric yersiniabactin (CHEBI:143131) has part yersiniabactin(1−) (CHEBI:149525)
ferric yersiniabactin (CHEBI:143131) has role bacterial metabolite (CHEBI:76969)
ferric yersiniabactin (CHEBI:143131) has role virulence factor (CHEBI:72316)
ferric yersiniabactin (CHEBI:143131) is a Fe(III)-complexed siderophore (CHEBI:84734)
Synonyms  Source
ferric YbtSUBMITTER
yersiniabactin-Fe(III)SUBMITTER
ferric-yersiniabactinChEBI
Fe(III)-yersiniabactinChEBI
Citations