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_2055 synonyms



Graphical representations:

lignin_cw_compound_2055 image

View large 3D structure

Molecular Formula: C14 H16 O5

Natural Isotopic Abundance Mass: 264.27384

Mono-Isotopic Molecular Masses:

  • C12N14: 264.0997736241
  • C13N14: 278.1467413533
  • C12N15: 264.0997736241
  • C13N15: 278.1467413533

InChI String: InChI=1S/C14H16O5/c1-3-18-14(16)10-19-12-7-6-11(5-4-8-15)9-13(12)17-2/h4-9H,3,10H2,1-2H3/b5-4+

Canonical and Isomeric SMILES: CCOC(COC1=C(C=C(C=CC=O)C=C1)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 2055
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,