Lignin_cw_compound_2059

Lignin_cw_compound_2059 bmse010487 - Data

Lignin_cw_compound_2059 synonyms

Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)

Wikipedia:

Graphical representations:

lignin_cw_compound_2059

View large 3D structure

Molecular Formula: C50H56O16

Natural Isotopic Abundance Mass: 912.97004

Mono-Isotopic Molecular Masses:

  • C12N14: 912.3568357512
  • C13N14: 962.5245776412
  • C12N15: 912.3568357512
  • C13N15: 962.5245776412

InChI string: InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1

USDA_NMR_database: 2059

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)