Simulanol

Simulanol bmse010376 - Data

Simulanol synonyms

S-(8-5)-G; 4-[3-hydroxymethyl-5-(3-hydroxy-propenyl)-7-methoxy2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol

Wikipedia:

Graphical representations:

Simulanol

View large 3D structure

Molecular Formula: C21H24O7

Natural Isotopic Abundance Mass: 388.41106

Mono-Isotopic Molecular Masses:

  • C12N14: 388.1522031251
  • C13N14: 409.2226547189
  • C12N15: 388.1522031251
  • C13N15: 409.2226547189

InChI string: InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1

USDA_NMR_database: 3063

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)