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_2039 synonyms

4-0-5 coupled dehydrovanillin / vanillyl alcohol


Graphical representations:

lignin_cw_compound_2039 image

View large 3D structure

Molecular Formula: C16 H16 O6

Natural Isotopic Abundance Mass: 304.29464

Mono-Isotopic Molecular Masses:

  • C12N14: 304.0946882462
  • C13N14: 320.148365651
  • C12N15: 304.0946882462
  • C13N15: 320.148365651

InChI String: InChI=1S/C16H16O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-7,9,17,19H,8H2,1-2H3

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2O)OC)C=O

4-0-5 coupled dehydrovanillin / vanillyl alcohol

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 2039
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,