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_2041 synonyms



Graphical representations:

lignin_cw_compound_2041 image

View large 3D structure

Molecular Formula: C23 H24 O8

Natural Isotopic Abundance Mass: 428.43186

Mono-Isotopic Molecular Masses:

  • C12N14: 428.1471177472
  • C13N14: 451.2242790166
  • C12N15: 428.1471177472
  • C13N15: 451.2242790166

InChI String: InChI=1/C23H24O8/c1-5-30-23(26)21(14-16-6-9-17(24)19(13-16)27-2)31-18-10-7-15(12-20(18)28-3)8-11-22(25)29-4/h6-14,24H,5H2,1-4H3/b11-8+,21-14-

Canonical and Isomeric SMILES: CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=C2)C=CC(=O)OC)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 2041
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,