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_257 synonyms



Graphical representations:

lignin_cw_compound_257 image

View large 3D structure

Molecular Formula: C17 H16 O6

Natural Isotopic Abundance Mass: 316.30534

Mono-Isotopic Molecular Masses:

  • C12N14: 316.0946882462
  • C13N14: 333.1517204888
  • C12N15: 316.0946882462
  • C13N15: 333.1517204888

InChI String: InChI=1S/C17H16O6/c1-21-15-9-13(20)16(10-12(15)19)23-14-6-5-11(4-3-7-18)8-17(14)22-2/h3-6,8-10,18H,7H2,1-2H3/b4-3+

Canonical and Isomeric SMILES: COC1=CC(C(=CC1=O)OC2=C(C=C(C=CCO)C=C2)OC)=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 257
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,