Ferric enterobactin ion
PubChem CID
16048613
Structure
Molecular Formula
Synonyms
- ferric enterobactin
- Ferric enterobactin ion
- ferrienterobactin
- Ferric enterobactin [MI]
- Ferrienterochelin
Molecular Weight
719.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2007-04-30
- Modify:2025-01-18
Description
Ferric enterobactin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Chemical Structure Depiction
3D Conformer of Parent
3-[[(3S,7S,11S)-7,11-bis[(2,3-dioxidobenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]carbamoyl]benzene-1,2-diolate;iron(3+)
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NGILTSZTOFYVBF-UVJOBNTFSA-H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H21FeN3O15-3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
61481-53-6
- Ferrate(3-), ((N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamidato))(6-)-O2,O2',O2'',O3,O3',O3'')-, trihydrogen, stereoisomer
- ferric enterochelin
- ferrienterochelin
- ferric enterobactin
- Ferric enterobactin ion
- ferrienterobactin
- Ferric enterobactin [MI]
- Ferrienterochelin
- Fe-enterobactin
- Fe-enterochlin
- UNII-AF1D66MEGV
- AF1D66MEGV
- 61481-53-6
- C06230
- Ferrate(3-), ((N,N',N''-((3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-di(hydroxy-kappaO)benzamidato))(6-))-, (OC-6-22-a)-
- ferric
- DTXSID201343360
- Q27103561
- FERRATE(3-), ((N,N',N''-((3S,7S,11S)-2,6,10-TRIOXO-1,5,9-TRIOXACYCLODODECANE-3,7,11-TRIYL)TRIS(2,3-DI(HYDROXY-.KAPPA.O)BENZAMIDATO))(6-))-, (OC-6-22-A)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
719.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
719.032203 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
719.032203 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
305 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-3
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1060
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusFerric enterobactin ionhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0061481536ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxFerric enterobactinhttps://comptox.epa.gov/dashboard/DTXSID201343360CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingFERRIC ENTEROBACTIN IONhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/AF1D66MEGV
- E. coli Metabolome Database (ECMDB)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench
- Natural Product Activity and Species Source (NPASS)
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- Wikidataferric enterobactin ionhttps://www.wikidata.org/wiki/Q27103561
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlferrienterochelinhttps://www.ncbi.nlm.nih.gov/mesh/67014554
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