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12,13-dihydroxyfumitremorgin c

  • Formula: C22H25N3O5

  • Molecular weight: 411.50

  • Smiles: CC(=CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C

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12,13-dihydroxyfumitremorgin c

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

  • Mycotoxin name: 12,13-dihydroxyfumitremorgin c

  • First synonym: 12,13-dihydroxyfumitremorgin c

  • Synonyms: 12,13-dihydroxyfumitremorgin C,12alpha,13alpha-dihydroxyfumitremorgin C,111427-99-7,(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione,(5aR,6S,12S,14aS)-5a,6-Dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,14a-hexahydropyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14(11H,12H)-dione,CHEMBL3884139,CHEBI:72764,BS-1142,C20605,Q27140131

Identifiers / External links

Structure

  • Smiles: CC(=CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C

  • Isomeric smiles: CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C

  • Inchi: InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1

  • Inchikey: CPHRCQUGNAGVIB-FWJAZRMLSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H25N3O5

  • Molecular weight: 411.50

  • Monoisotopic mass: 411.17942091

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