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_3034 synonyms



Graphical representations:

lignin_cw_compound_3034 image

View large 3D structure

Molecular Formula: C17 H16 O5

Natural Isotopic Abundance Mass: 300.30594

Mono-Isotopic Molecular Masses:

  • C12N14: 300.0997736241
  • C13N14: 317.1568058667
  • C12N15: 300.0997736241
  • C13N15: 317.1568058667

InChI String: InChI=1S/C17H16O5/c1-20-15-5-3-4-6-16(15)22-13(11-18)9-12-7-8-14(19)17(10-12)21-2/h3-11,19H,1-2H3/b13-9-

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC(=CC2=CC(=C(C=C2)O)OC)C=O

To be defined

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 3034
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,