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Biological Magnetic Resonance Data Bank


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

Lignin_cw_compound_2047

Lignin_cw_compound_2047 bmse010480 - Data

Lignin_cw_compound_2047 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2047 image

View large 3D structure

Molecular Formula: C16 H20 O6

Natural Isotopic Abundance Mass: 308.3264

Mono-Isotopic Molecular Masses:

  • C12N14: 308.1259883746
  • C13N14: 324.1796657794
  • C12N15: 308.1259883746
  • C13N15: 324.1796657794

InChI String: InChI=1/C16H20O6/c1-3-19-15(17)11-22-13-6-4-12(10-14(13)18-2)5-7-16-20-8-9-21-16/h4-7,10,16H,3,8-9,11H2,1-2H3/b7-5+

Canonical and Isomeric SMILES: CCOC(COC1=C(C=C(C=C1)C=CC2OCCO2)OC)=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 2047
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