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Isofumigaclavine B

  • Formula: C16H20N2O

  • Molecular weight: 256.34

  • Smiles: CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1O)C

  • Type: Ergot alkaloid

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Isofumigaclavine B

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

Names

  • Mycotoxin name: Isofumigaclavine B

  • First synonym: None

  • Synonyms: 6,8-Dimethylergolin-9-ol,Isofumigaclavine B,58800-20-7,DTXSID90974322,Ergolin-9-ol, 6,8-dimethyl-, (8beta,9alpha)-,(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol,6,8-alpha-Dimethylergolin-9-beta-ol,6,8-a-Dimethylergolin-9-b-ol,DTXCID501401751

Identifiers / External links

  • CAS: 58800-20-7

  • PubChem CID: 115179

  • DSS TOX CID: DTXCID501401751

  • ChemSpiderID: 103058

  • CompTox Chemicals Dashboard (DTXSID): DTXSID90974322

Structure

  • Smiles: CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1O)C

  • Isomeric smiles: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1O)C

  • Inchi: InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16+/m0/s1

  • Inchikey: JUXRVSRUBIFVKE-CZLJMHDISA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C16H20N2O

  • Molecular weight: 256.34

  • Monoisotopic mass: 256.157563266

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