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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_2061

Lignin_cw_compound_2061 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2061 image

View large 3D structure

Molecular Formula: C43 H40 O12

Natural Isotopic Abundance Mass: 748.7705

Mono-Isotopic Molecular Masses:

  • C12N14: 748.2519767492
  • C13N14: 791.3962347746
  • C12N15: 748.2519767492
  • C13N15: 791.3962347746

InChI String: InChI=1S/C43H40O12/c1-27(44)53-33-16-8-29(9-17-33)12-22-39(46)51-24-6-7-31-14-20-35-36(26-52-40(47)23-13-30-10-18-34(19-11-30)54-28(2)45)41(55-43(35)42(31)50-5)32-15-21-37(48-3)38(25-32)49-4/h6-23,25,36,41H,24,26H2,1-5H3/b7-6+,22-12+,23-13+/t36-,41+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC)OC)[C@@H]4COC(C=CC5=CC=C(C=C5)OC(C)=O)=O

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2061
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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