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_2072 synonyms



Graphical representations:

lignin_cw_compound_2072 image

View large 3D structure

Molecular Formula: C28 H30 O10

Natural Isotopic Abundance Mass: 526.5318

Mono-Isotopic Molecular Masses:

  • C12N14: 526.183897184
  • C13N14: 554.2778326424
  • C12N15: 526.183897184
  • C13N15: 554.2778326424

InChI String: InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26+/m1/s1

Canonical and Isomeric SMILES: COC1=C(C(=CC=C1)OC)O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)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 2072
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,