Silibinin

Silibinin bmse001318 - Data

Silibinin synonyms

Wikipedia:

Graphical representations:

Silibinin

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Molecular Formula: C25H22O10

Natural Isotopic Abundance Mass: 482.43618

Mono-Isotopic Molecular Masses:

  • C12N14: 482.121296904
  • C13N14: 507.205167854
  • C12N15: 482.121296904
  • C13N15: 507.205167854

InChI string: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1

IUPAC: (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one

PubChem Compound (CID): 31553

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)