6-o-demethylnigerone
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Formula: C31H24O10
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Molecular weight: 556.50
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Smiles: CC1=CC(=O)C2=C(C3=C(C=C(C=C3O)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O
6-o-demethylnigerone
Names
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Mycotoxin name: 6-o-demethylnigerone
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First synonym: 6-o-demethylnigerone
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Synonyms: 6-O-Demethylnigerone,6'-O-demethylnigerone
Identifiers / External links
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CAS: 76045-68-6
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PubChem CID: 131751437
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ChemSpiderID: 30777013
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Chemical Entities of Biological Interest (CHEBI): CHEBI:205520
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CompTox Chemicals Dashboard (DTXSID): DTXSID001112903
Structure
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Smiles: CC1=CC(=O)C2=C(C3=C(C=C(C=C3O)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O
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Isomeric smiles: CC1=CC(=O)C2=C(C3=C(C=C(C=C3O)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O
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Inchi: InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3
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Inchikey: YPBKRWIKGTUGIL-UHFFFAOYSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C31H24O10
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Molecular weight: 556.50
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Monoisotopic mass: 556.13694696
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Fungi
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Fungi id Species 176 Aspergillus niger