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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110841 |
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Identification |
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| Name: |
ferric enterobactin complex |
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| Description: | Not Available |
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Structure |
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| Synonyms: | -
ferric enterobactin
-
ferric enterochelin
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Chemical Formula: |
C30H21N3O15Fe
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| Average Molecular Weight: |
719.35 |
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| Monoisotopic Molecular
Weight: |
719.0322091212 |
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| InChI Key: |
NGILTSZTOFYVBF-UHFFFAOYSA-H |
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| InChI: |
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 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | {N,N',N''- [(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-κO)benzamidato]}ferrate(3−) |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | C5(OC(C4(NC(C8(C9(O[Fe---]237(OC6(C(=C(C(NC(C(=O)OCC(NC(=O)C1(C(=C(C=CC=1)O2)O3))C(=O)OC4)5)=O)C=CC=6)O7))OC(C=CC=8)=9)))=O))=O) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually ??-amino and ??-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom |
Organic compounds |
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| Super Class | Organic acids and derivatives |
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Class |
Peptidomimetics |
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| Sub Class | Depsipeptides |
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Direct Parent |
Cyclic depsipeptides |
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| Alternative Parents |
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| Substituents |
- Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Benzenoid
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organic metal salt
- Organic transition metal salt
- Organoheterocyclic compound
- Metalloheterocycle
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic salt
- Organic anion
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
Not Available |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -3 |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
| Property | Value | Source |
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| Molecular Weight | 731.445 g/mol | PubChem | | Hydrogen Bond Donor Count | 12 | PubChem | | Hydrogen Bond Acceptor Count | 15 | PubChem | | Rotatable Bond Count | 0 | PubChem | | Exact Mass | 731.126 g/mol | PubChem | | Monoisotopic Mass | 731.126 g/mol | PubChem | | Topological Polar Surface Area | 297 A^2 | PubChem | | Heavy Atom Count | 49 | PubChem | | Formal Charge | 0 | PubChem | | Complexity | 951 | PubChem | | Isotope Atom Count | 0 | PubChem | | Defined Atom Stereocenter Count | 0 | PubChem | | Undefined Atom Stereocenter Count | 6 | PubChem | | Defined Bond Stereocenter Count | 0 | PubChem | | Undefined Bond Stereocenter Count | 0 | PubChem | | Covalently-Bonded Unit Count | 2 | PubChem |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
Not Available |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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