Lignin_cw_compound_2024
Lignin_cw_compound_2024 synonyms
Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture
Graphical representations:
View large 3D structure
Molecular Formula: C48H52O16
Natural Isotopic Abundance Mass: 884.91688
Mono-Isotopic Molecular Masses:
- C12N14: 884.3255356228
- C13N14: 932.4865678372
- C12N15: 884.3255356228
- C13N15: 932.4865678372
InChI string: InChI=1/C49H54O16/c1-29(50)59-20-10-12-33-14-17-40(42(23-33)55-6)63-46(28-62-32(4)53)48(36-15-18-39(54-5)43(26-36)56-7)64-41-19-16-35(25-44(41)57-8)47-38(27-61-31(3)52)37-22-34(13-11-21-60-30(2)51)24-45(58-9)49(37)65-47/h10-19,22-26,38,46-48H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t38-,46+,47+,48+/m0/s1
USDA_NMR_database: 2024Reference 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)