Betaenone b
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Formula: C21H36O5
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Molecular weight: 368.50
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Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)CCO
Betaenone b
Names
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Mycotoxin name: Betaenone b
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First synonym: Betaenone b
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Synonyms: BETAENONE B,85269-23-4,UNII-C9873620HS,C9873620HS,NSC376691,1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-(3-hydroxy-1-oxopropyl)-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-,SCHEMBL11136602,DTXSID40234463,CHEBI:145054,NSC-376691,Q4897328
Identifiers / External links
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CAS: 85269-23-4
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PubChem CID: 158750
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ChemSpiderID: 139645
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ChEMBL: CHEMBL11136602
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US FDA (UNII): UNII-C9873620HS
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Wikidata (wiki): Q4897328
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Chemical Entities of Biological Interest (CHEBI): CHEBI:145054
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CompTox Chemicals Dashboard (DTXSID): DTXSID40234463
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SCHEMBL: SCHEMBL11136602
Structure
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Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)CCO
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Isomeric smiles: CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO
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Inchi: InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1
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Inchikey: PUZNAAVWFXQUDM-HBKHSIGZSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C21H36O5
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Molecular weight: 368.50
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Monoisotopic mass: 368.25627424
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Fungi
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Fungi id Species 1017 Phoma betae