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Betaenone c

  • Formula: C21H34O5

  • Molecular weight: 366.50

  • Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C=CO

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Betaenone c

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

  • Mycotoxin name: Betaenone c

  • First synonym: Betaenone c

  • Synonyms: Betaenone C,85269-25-6,UNII-S651337T8I,S651337T8I,(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one,(-)-Betaenone C,Betaenone C, (-)-,SCHEMBL11036792,CHEBI:145053,(2S,3R,4R,4aS,5R,7R,8aS)-Octahydro-2,7-dihydroxy-4-((2Z)-3-hydroxy-1-oxo-2-propen-1-yl)-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-1(2H)-naphthalenone,1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-((2Z)-3-hydroxy-1-oxo-2-propenyl)-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-,1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-(3-hydroxy-1-oxo-2-propenyl)-2,4,5,7-tetramethyl-3-(1-methylpropyl)-, (2S-(2alpha,3beta(S*),4beta(Z),4abeta,5beta,7alpha,8aalpha))-

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Structure

  • Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C=CO

  • 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)/C=C\O

  • Inchi: InChI=1S/C21H34O5/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/h8-9,12-14,16-17,22,25-26H,7,10-11H2,1-6H3/b9-8-/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1

  • Inchikey: YRYPVWAJOMXOHH-ITBWMFDCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H34O5

  • Molecular weight: 366.50

  • Monoisotopic mass: 366.24062418

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