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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_3062

Lignin_cw_compound_3062 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3062 image

View large 3D structure

Molecular Formula: C26 H24 O9

Natural Isotopic Abundance Mass: 480.46336

Mono-Isotopic Molecular Masses:

  • C12N14: 480.1420323693
  • C13N14: 506.2292581521
  • C12N15: 480.1420323693
  • C13N15: 506.2292581521

InChI String: InChI=1S/C26H24O9/c1-31-20-10-16(4-5-19(20)30)24-23(13-29)34-25-17(6-14(11-27)8-21(25)32-2)18-7-15(12-28)9-22(33-3)26(18)35-24/h4-12,23-24,29-30H,13H2,1-3H3/t23-,24+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C4C(CO)OC2=C(C=C(C=C2OC)C=O)C3=C(C(=CC(=C3)C=O)OC)O4)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 3062
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