Buddlenol A

Buddlenol A bmse010378 - Data

Buddlenol_A synonyms

G-(t8?O?4)-S-(8?5)-G'; 3-(2-{4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)1-hydroxymethylethoxy]-3,5-dimethoxy-phenyl}-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl)-propenal

Wikipedia:

Graphical representations:

buddlenol_A

View large 3D structure

Molecular Formula: C31H34O11

Natural Isotopic Abundance Mass: 582.59506

Mono-Isotopic Molecular Masses:

  • C12N14: 582.2101119345
  • C13N14: 613.3141119063
  • C12N15: 582.2101119345
  • C13N15: 613.3141119063

InChI string: InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+/t21-,27-,28-,29+/m0/s1

USDA_NMR_database: 3065

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)