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_3058 synonyms



Graphical representations:

lignin_cw_compound_3058 image

View large 3D structure

Molecular Formula: C30 H26 O9

Natural Isotopic Abundance Mass: 530.52204

Mono-Isotopic Molecular Masses:

  • C12N14: 530.1576824335
  • C13N14: 560.2583275675
  • C12N15: 530.1576824335
  • C13N15: 560.2583275675

InChI String: InChI=1/C30H26O9/c1-35-28-16-21(6-9-25(28)34)13-23(18-32)39-27-11-8-22(17-30(27)37-3)14-24(19-33)38-26-10-7-20(5-4-12-31)15-29(26)36-2/h4-19,34H,1-3H3/b5-4+,23-13-,24-14-

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=C(C=O)OC2=C(C=C(C=C2)C=C(C=O)OC3=C(C=C(C=CC=O)C=C3)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 3058
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,