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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_2054

Lignin_cw_compound_2054 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2054 image

View large 3D structure

Molecular Formula: C20 H18 O8

Natural Isotopic Abundance Mass: 386.35212

Mono-Isotopic Molecular Masses:

  • C12N14: 386.1001675546
  • C13N14: 406.1672643106
  • C12N15: 386.1001675546
  • C13N15: 406.1672643106

InChI String: InChI=1S/C20H18O8/c1-27-15-7-4-12(5-8-17(22)23)18(19(15)24)13(20(25)26)9-11-3-6-14(21)16(10-11)28-2/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b8-5+,13-9+

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=C(C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C(O)=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 2054
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