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triacetylfusarinine c

  • Formula: C39H63FeN6O15+3

  • Molecular weight: 911.80

  • Smiles: CC1=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCC1)NC(=O)C)O)C)NC(=O)C)O)C)NC(=O)C)O.[Fe]

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triacetylfusarinine c

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: triacetylfusarinine c

  • First synonym: None

  • Synonyms: triacetylfusarinine C,triacetylfusigen,ferric triacetylfusarinine C,N,N,N-triacetylfusarinine C,N',N'',N'''-triacetylfusarinine C,{N,N',N''-[(3S,9Z,15S,21Z,27S,33Z)-7,19,31-tri(hydroxy-kappaO)-10,22,34-trimethyl-2,14,26-trioxo-8,20,32-tri(oxo-kappaO)-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-3,15,27-triyl]triacetamidato(3-)}iron,CHEBI:60481

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Structure

  • Smiles: CC1=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCC1)NC(=O)C)O)C)NC(=O)C)O)C)NC(=O)C)O.[Fe]

  • Isomeric smiles: C/C/1=C/C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\C(=[OH+])N(CCC[C@@H](C(=O)OCC1)NC(=O)C)O)/C)NC(=O)C)O)/C)NC(=O)C)O.[Fe]

  • Inchi: InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/p+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1

  • Inchikey: PJECCKYLTMQOCP-IJGXQDLJSA-Q

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C39H63FeN6O15+3

  • Molecular weight: 911.80

  • Monoisotopic mass: 911.370076

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