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Emethallicin B

  • Formula: C34H28N2O8S4

  • Molecular weight: 720.90

  • Smiles: C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8

  • Type: Epipolythiopiperazine-3,6-dione

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Emethallicin B

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

Names

  • Mycotoxin name: Emethallicin B

  • First synonym: None

  • Synonyms: Emethallicin B,[(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate,((1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo(10.9.4.01,14.03,12.04,10.015,20)pentacosa-6,9,17,19-tetraen-5-yl) (2R)-2-hydroxy-2-phenylacetate,(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-((2-phenylacetyl)oxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo(10.9.4.0,.0,.0,.0,)pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetic acid,(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0,.0,.0,.0,]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetic acid,CHEBI:206878,Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitetrathio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12a.al

Identifiers / External links

Structure

  • Smiles: C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8

  • Isomeric smiles: C1C2=CC=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@@H]6[C@H](C=COC=C6C[C@]5(C3=O)SSSS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8

  • Inchi: InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1

  • Inchikey: DWIZDFTWKPAWJV-TYQBLOPUSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C34H28N2O8S4

  • Molecular weight: 720.90

  • Monoisotopic mass: 720.07285055

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Fungi

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