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_2007 synonyms



Graphical representations:

lignin_cw_compound_2007 image

View large 3D structure

Molecular Formula: C18 H18 O4

Natural Isotopic Abundance Mass: 298.33312

Mono-Isotopic Molecular Masses:

  • C12N14: 298.1205090662
  • C13N14: 316.1808961466
  • C12N15: 298.1205090662
  • C13N15: 316.1808961466

InChI String: InChI=1S/C18H18O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h3-12,19-20H,1-2H3/b5-3+,6-4+

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=CC=CC2=CC(=C(C=C2)O)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 2007
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,