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SMTP 4

  • Formula: C32H39NO6

  • Molecular weight: 533.70

  • Smiles: CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CC4=CC=CC=C4)C(=O)O)O)O)C)C)C

  • Type: Pyranoisoindole

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SMTP 4

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

  • Mycotoxin name: SMTP 4

  • First synonym: None

  • Synonyms: SMTP-4,2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-phenylpropanoic acid,2-(2-((3E)-4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano(2,3-e)isoindol-8-yl)-3-phenylpropanoate,2-(2-((3E)-4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano(2,3-e)isoindol-8-yl)-3-phenylpropanoic acid,2-{2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl}-3-phenylpropanoate,SMTP 4,CHEBI:213353,221161-86-0

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Structure

  • Smiles: CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CC4=CC=CC=C4)C(=O)O)O)O)C)C)C

  • Isomeric smiles: CC(=CCC/C(=C/CCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CC4=CC=CC=C4)C(=O)O)O)O)C)/C)C

  • Inchi: InChI=1S/C32H39NO6/c1-20(2)10-8-11-21(3)12-9-15-32(4)28(35)18-24-27(34)17-23-25(29(24)39-32)19-33(30(23)36)26(31(37)38)16-22-13-6-5-7-14-22/h5-7,10,12-14,17,26,28,34-35H,8-9,11,15-16,18-19H2,1-4H3,(H,37,38)/b21-12+

  • Inchikey: HSOVHMPKFQKPSJ-CIAFOILYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H39NO6

  • Molecular weight: 533.70

  • Monoisotopic mass: 533.27773796

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