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_2042 synonyms



Graphical representations:

lignin_cw_compound_2042 image

View large 3D structure

Molecular Formula: C22 H22 O7

Natural Isotopic Abundance Mass: 398.40588

Mono-Isotopic Molecular Masses:

  • C12N14: 398.1365530609
  • C13N14: 420.2103594925
  • C12N15: 398.1365530609
  • C13N15: 420.2103594925

InChI String: InChI=1S/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14-

Canonical and Isomeric SMILES: CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=CC=O)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 2042
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,