BMRB

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_86

Graphical representations:

lignin_cw_compound_86 image

View large 3D structure

Molecular Formula: C31 H32 O10

Natural Isotopic Abundance Mass: 564.57978

Mono-Isotopic Molecular Masses:

  • C12N14: 564.1995472482
  • C13N14: 595.30354722
  • C12N15: 564.1995472482
  • C13N15: 595.30354722

InChI String: InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+/t29-,31-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=CC=C3OC

Beilstein
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 86
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, https://www.nature.com/articles/sdata201773