CHEBI:142779 - Fe(III)-petrobactin(1−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Fe(III)-petrobactin(1−)
ChEBI ID CHEBI:142779
ChEBI ASCII Name Fe(III)-petrobactin(1-)
Definition Major species at pH 7.3. See https://pdb101.rcsb.org/learn/structural-biology-highlights/anthrax-stealth-siderophores for structure
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C34H44FeN4O13
Net Charge -1
Average Mass 772.579
Monoisotopic Mass 772.22597
InChI InChI=1S/C34H47N4O13.Fe/c39-25-9-7-23(19-27(25)41)31(45)50-17-5-13-35-11-1-3-15-37-29(43)21-34(49,33(47)48)22-30(44)38-16-4-2-12-36-14-6-18-51-32(46)24-8-10-26(40)28(42)20-24;/h7-10,19-20,35-36,39-42H,1-6,11-18,21-22H2,(H,37,43)(H,38,44)(H,47,48);/q-1;+3/p-3
InChIKey KYEMAFRMSNTSLO-UHFFFAOYSA-K
SMILES C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)OCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCOC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5
ChEBI Ontology
Outgoing Fe(III)-petrobactin(1−) (CHEBI:142779) is a iron coordination entity (CHEBI:33892)
Synonym Source
Fe(III)-petrobactin UniProt