Cochlioquinone b
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Formula: C28H40O6
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Molecular weight: 472.60
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Smiles: CCC(C)C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(CCC(O4)C(C)(C)O)C)C
Cochlioquinone b
Names
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Mycotoxin name: Cochlioquinone b
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First synonym: Cochlioquinone b
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Synonyms: COCHLIOQUINONE B,32450-26-3,(3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione,CHEMBL2288169
Identifiers / External links
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CAS: 32450-26-3
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PubChem CID: 182083
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ChemSpiderID: 158369
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ChEMBL: CHEMBL2288169
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CompTox Chemicals Dashboard (DTXSID): DTXSID401099098
Structure
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Smiles: CCC(C)C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(CCC(O4)C(C)(C)O)C)C
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Isomeric smiles: CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CC[C@@H](O4)C(C)(C)O)C)C
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Inchi: InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20+,21+,22+,27+,28+/m0/s1
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Inchikey: NTPNSKLZWVYKGK-WWURSIHSSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C28H40O6
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Molecular weight: 472.60
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Monoisotopic mass: 472.28248899
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Fungi
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Fungi id Species 381 Cochliobolus miyabeanus