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oxalin

  • Formula: C37H33CuN5O8S

  • Molecular weight: 771.30

  • Smiles: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2.COC(=O)NC1=NC2=CC=CC=C2N1.C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Cu+2]

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oxalin

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

Names

  • Mycotoxin name: oxalin

  • First synonym: None

  • Synonyms: Oxalin,Oxalin K,IPO 2526,IPO 2527,IPO 2529,75848-21-4,Copper, (2-hydroxybenzoato-O1,O2)(8-quinolinolato-N1,O8)-, mixt. with 5,6-dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide and methyl 1H-benzimidazol-2-ylcarbamate

Identifiers / External links

Structure

  • Smiles: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2.COC(=O)NC1=NC2=CC=CC=C2N1.C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Cu+2]

  • Isomeric smiles: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2.COC(=O)NC1=NC2=CC=CC=C2N1.C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Cu+2]

  • Inchi: InChI=1S/C12H13NO2S.C9H9N3O2.C9H7NO.C7H6O3.Cu/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10;/h2-6H,7-8H2,1H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13);1-6,11H;1-4,8H,(H,9,10);/q;;;;+2/p-2

  • Inchikey: DXGPLGPVXNBIQZ-UHFFFAOYSA-L

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H33CuN5O8S

  • Molecular weight: 771.30

  • Monoisotopic mass: 770.134581

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