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Emethallicin C

  • Formula: C34H28N2O10S4

  • Molecular weight: 752.90

  • Smiles: C1C2=COC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)C(C8=CC=CC=C8)O

  • Type: Epipolythiopiperazine-3,6-dione

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Emethallicin C

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

Names

  • Mycotoxin name: Emethallicin C

  • First synonym: None

  • Synonyms: Emethallicin C,125187-55-5,[16-(2-hydroxy-2-phenylacetyl)oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-tetraen-5-yl] 2-hydroxy-2-phenylacetate,(-)-Emethallicin C,DTXSID00925042,7,15-Dioxo-5,5a,13,13a-tetrahydro-7H,8H,15H,16H-7a,15a-epitetrathiobisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl bis[hydroxy(phenyl)acetate],Benzeneacetic acid, alpha-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,13,13a-tetrahydro-7,15-dioxo-8H,16H-7a,15a-epitetrathio-7H,15H-bisoxepino(3',4':4,5)pyrrolo(1,2-a:1',2'-d)pyrazine-5,13-diyl ester, (alphaR,alpha'R)-,Benzeneacetic acid, alpha-hydroxy-, 5,5a,13,13a-tetrahydro-7,15-dioxo-8H,16H-7a,15a-epitetrathio-7H,15H-bisoxepino(3',4':4,5)pyrrolo(1,2-a:1',2'-d)pyrazine-5,13-diyl ester, (5S-(5alpha(S*),5aalpha,7abeta,13alpha(S*),13aalpha,15abeta))-

Identifiers / External links

Structure

  • Smiles: C1C2=COC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)C(C8=CC=CC=C8)O

  • Isomeric smiles: C1C2=COC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)C(C8=CC=CC=C8)O

  • Inchi: InChI=1S/C34H28N2O10S4/c37-27(19-7-3-1-4-8-19)29(39)45-23-11-13-43-17-21-15-33-32(42)36-26-22(16-34(36,48-50-49-47-33)31(41)35(33)25(21)23)18-44-14-12-24(26)46-30(40)28(38)20-9-5-2-6-10-20/h1-14,17-18,23-28,37-38H,15-16H2

  • Inchikey: DEIRUUOMXKDMID-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C34H28N2O10S4

  • Molecular weight: 752.90

  • Monoisotopic mass: 752.06267979

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