Lignin_cw_compound_2022

Lignin_cw_compound_2022 bmse010298 - Data

Lignin_cw_compound_2022 synonyms

Guaiacylglycerol-A,B-bis coniferyl ether acetate

Wikipedia:

Graphical representations:

lignin_cw_compound_2022

View large 3D structure

Molecular Formula: C38H42O13

Natural Isotopic Abundance Mass: 706.73228

Mono-Isotopic Molecular Masses:

  • C12N14: 706.2625414355
  • C13N14: 744.3900252719
  • C12N15: 706.2625414355
  • C13N15: 744.3900252719

InChI string: InChI=1S/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1

USDA_NMR_database: 2022

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)