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_2050 synonyms



Graphical representations:

lignin_cw_compound_2050 image

View large 3D structure

Molecular Formula: C24 H28 O8

Natural Isotopic Abundance Mass: 444.47432

Mono-Isotopic Molecular Masses:

  • C12N14: 444.1784178756
  • C13N14: 468.2589339828
  • C12N15: 444.1784178756
  • C13N15: 468.2589339828

InChI String: InChI=1S/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16-,22+,23+/m0/s1

Canonical and Isomeric SMILES: CCOC(CC3C1=CC(=C(C=C1[C@@H](C2=CC(=C(C=C2)O)OC)C3C(=O)OCC)O)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 2050
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,