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_282 synonyms



Graphical representations:

lignin_cw_compound_282 image

View large 3D structure

Molecular Formula: C28 H34 O10

Natural Isotopic Abundance Mass: 530.56356

Mono-Isotopic Molecular Masses:

  • C12N14: 530.2151973124
  • C13N14: 558.3091327708
  • C12N15: 530.2151973124
  • C13N15: 558.3091327708

InChI String: InChI=1S/C28H34O10/c1-9-23(35-15(3)29)19-11-21(27(37-17(5)31)25(13-19)33-7)22-12-20(24(10-2)36-16(4)30)14-26(34-8)28(22)38-18(6)32/h11-14,23-24H,9-10H2,1-8H3/t23-,24-/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

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 282
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,