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Ascochitine

  • Formula: C15H16O5

  • Molecular weight: 276.28

  • Smiles: CCC(C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C

  • Type: Citrinin type

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Ascochitine

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Ascochitine

  • First synonym: None

  • Synonyms: Ascochitine,3615-05-2,NSC114344,CO17L3VWWJ,Aschchitine from B624868 K051,NSC-114344,Ascochytin,Ascochitin,6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-,6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-,6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-,UNII-CO17L3VWWJ,CHEMBL1964740,DTXSID80957563,CHEBI:172513,NSC 114344,NCI60_000318,Q27275562,3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid,3-(Butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid,6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3-SEC-BUTYL-8-HYDROXY-4-METHYL-6-OXO-, (S)-(-)-

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Structure

  • Smiles: CCC(C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C

  • Isomeric smiles: CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C

  • Inchi: InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)/t7-/m0/s1

  • Inchikey: DZBCEUTUWOWUDY-ZETCQYMHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C15H16O5

  • Molecular weight: 276.28

  • Monoisotopic mass: 276.09977361

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