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herqueline

  • Formula: C19H26N2O2

  • Molecular weight: 314.40

  • Smiles: CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5

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herqueline

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

  • Mycotoxin name: herqueline

  • First synonym: None

  • Synonyms: Herqueline,Herquline,Herquline A,71812-08-3,Herquiline,(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione,DTXSID90222097,(2R,5R,11S,11aS,14aS,14bR)-rel-(-)-1,2,5,6,8,9,11,11a,13,14,14a,14b-dodecahydro-16-methyl-4H-5,2-(iminomethano)-11,7-methenopyrrolo[3,2,1-no][1]benzazacycloundecine-10,12-dione,4H-5,2-(Iminomethano)-11,7-methenopyrrolo(3,2,1-no)(1)benzazacycloundecine-10,12-dione, 1,2,5,6,8,9,11,11a,13,14,14a,14b-dodecahydro-16-methyl-, (2R*,5R*,11S*,11aS*,14aS*,14bR*)-(-)-,(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo(12.3.1.13,17.18,12.02,7)icos-12(20)-ene-6,9-dione,DTXCID90144588,CHEBI:229724,AKOS040756178,(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.1(3),(1)?.1?,(1)(2).0(2),?]icos-12(20)-ene-6,9-dione,(2S,5S,11R,11aR,14aR,14bS)-16-methyldodecahydro-4H-5,2-(epiminomethano)-11,7-(metheno)azacycloundecino[3,2,1-hi]indole-10,12-dione

Identifiers / External links

  • CAS: 71812-08-3

  • PubChem CID: 198537

  • DSS TOX CID: DTXCID90144588

  • ChemSpiderID: 171840

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:229724

  • CompTox Chemicals Dashboard (DTXSID): DTXSID90222097

Structure

  • Smiles: CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5

  • Isomeric smiles: CN1C[C@@H]2C[C@H]3CCC(=O)[C@H]4[C@H]3N2C[C@@H]1CC5=C[C@H]4C(=O)CC5

  • Inchi: InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15+,18+,19+/m1/s1

  • Inchikey: UFKNDVKQCSBIQE-OCANJJRCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C19H26N2O2

  • Molecular weight: 314.40

  • Monoisotopic mass: 314.199428076

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