Purpurquinone c
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Formula: C21H20O8
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Molecular weight: 400.40
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Smiles: CC=CC1=CC2=CC(=O)C(C(=O)C2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
Purpurquinone c
Names
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Mycotoxin name: Purpurquinone c
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First synonym: Purpurquinone c
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Synonyms: Purpurquinone C,CHEBI:69471,CHEMBL1823110,Q27137809,(7R,8aS)-8a-hydroxy-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: 1333907-62-2
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PubChem CID: 54672239
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ChEMBL: CHEMBL1823110
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Wikidata (wiki): Q27137809
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Chemical Entities of Biological Interest (CHEBI): CHEBI:69471
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CompTox Chemicals Dashboard (DTXSID): DTXSID201100671
Structure
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Smiles: CC=CC1=CC2=CC(=O)C(C(=O)C2(CO1)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(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
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Inchi: InChI=1S/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1
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Inchikey: MZHBZSGFVGKNQP-QLAYCGNHSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C21H20O8
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Molecular weight: 400.40
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Monoisotopic mass: 400.11581759
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Fungi
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Fungi id Species 900 Penicillium purpurogenum JS03-21