Purpurquinone a
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Formula: C21H20O9
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Molecular weight: 416.40
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Smiles: CC=CC1=CC2=CC(=O)C(C(=O)C2(C(O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
Purpurquinone a
Names
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Mycotoxin name: Purpurquinone a
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First synonym: Purpurquinone a
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Synonyms: Purpurquinone A,CHEBI:69469,CHEMBL1823108,Q27137807,(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate
Identifiers / External links
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CAS: 1333907-59-7
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PubChem CID: 54672171
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ChEMBL: CHEMBL1823108
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Wikidata (wiki): Q27137807
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Chemical Entities of Biological Interest (CHEBI): CHEBI:69469
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CompTox Chemicals Dashboard (DTXSID): DTXSID401316955
Structure
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Smiles: CC=CC1=CC2=CC(=O)C(C(=O)C2(C(O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
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Isomeric smiles: C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
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Inchi: InChI=1S/C21H20O9/c1-4-5-13-7-11-8-15(24)20(3,18(26)21(11,28)19(27)29-13)30-17(25)16-10(2)6-12(22)9-14(16)23/h4-9,19,22-23,27-28H,1-3H3/b5-4+/t19-,20+,21+/m0/s1
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Inchikey: AWAFQUDYYMTSLY-QWOQCBQGSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C21H20O9
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Molecular weight: 416.40
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Monoisotopic mass: 416.11073221
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Fungi
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Fungi id Species 900 Penicillium purpurogenum JS03-21