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_2053 synonyms



Graphical representations:

lignin_cw_compound_2053 image

View large 3D structure

Molecular Formula: C19 H18 O6

Natural Isotopic Abundance Mass: 342.34262

Mono-Isotopic Molecular Masses:

  • C12N14: 342.1103383104
  • C13N14: 361.1740802286
  • C12N15: 342.1103383104
  • C13N15: 361.1740802286

InChI String: InChI=1S/C19H18O6/c1-24-17-9-12(4-7-15(17)20)3-5-13-10-16(21)18(25-2)11-14(13)6-8-19(22)23/h3-11,20-21H,1-2H3,(H,22,23)/b5-3-,8-6+

Canonical and Isomeric SMILES: CCOC(C=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)O)OC)C3C(O)=O)=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 2053
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,