Sambutoxin
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Formula: C28H39NO4
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Molecular weight: 453.60
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Smiles: CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
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Type: Octahydrobenzypran
Sambutoxin
Names
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Mycotoxin name: Sambutoxin
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First synonym: Sambutoxin
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Synonyms: Sambutoxin,160047-56-3,C28H39NO4,CHEBI:180131,ZINC33955770,W2701,3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
Identifiers / External links
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CAS: 160047-56-3
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PubChem CID: 54724817
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Chemical Entities of Biological Interest (CHEBI): CHEBI:180131
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CompTox Chemicals Dashboard (DTXSID): DTXSID001100368
Structure
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Smiles: CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
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Isomeric smiles: CC[C@H](C)C[C@@H](C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
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Inchi: InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
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Inchikey: FVYDVAOTXPELMH-SPRAOHHPSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C28H39NO4
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Molecular weight: 453.60
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Monoisotopic mass: 453.28790873
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Fungi
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Fungi id Species 556 Fusarium sambucinum