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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_260

Lignin_cw_compound_260 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_260 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=1/C28H34O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h13-16H,7-12H2,1-6H3

Canonical and Isomeric SMILES: CC(=O)OCCCC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CCCOC(C)=O)OC)OC(C)=O

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 260
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