Exserohilone
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Formula: C20H22N2O6S2
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Molecular weight: 450.50
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Smiles: CSC12CC3C(N1C(=O)C4(CC5C(N4C2=O)C(C=CC5=O)O)SC)C(C=CC3=O)O
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Type: Epipolythiopiperazine-3,6-dione
Exserohilone
Names
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Mycotoxin name: Exserohilone
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First synonym: None
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Synonyms: Exserohilone,C10593,(1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone,99572-22-2,AC1L9DIW,CHEBI:4954,HY-N12653,CS-1010916,Q27106589
Identifiers / External links
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CAS: 99572-22-2
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PubChem CID: 442856
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ChemSpiderID: 391169
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Wikidata (wiki): Q27106589
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Chemical Entities of Biological Interest (CHEBI): CHEBI:4954
Structure
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Smiles: CSC12CC3C(N1C(=O)C4(CC5C(N4C2=O)C(C=CC5=O)O)SC)C(C=CC3=O)O
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Isomeric smiles: CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O
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Inchi: InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1
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Inchikey: FWPMSYUTOOUASJ-GFIYPFTLSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C20H22N2O6S2
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Molecular weight: 450.50
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Monoisotopic mass: 450.09192877
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Fungi
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Fungi id Species