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_3071 synonyms



Graphical representations:

lignin_cw_compound_3071 image

View large 3D structure

Molecular Formula: C23 H26 O9

Natural Isotopic Abundance Mass: 446.44714

Mono-Isotopic Molecular Masses:

  • C12N14: 446.1576824335
  • C13N14: 469.2348437029
  • C12N15: 446.1576824335
  • C13N15: 469.2348437029

InChI String: InChI=1S/C23H26O9/c1-14(25)31-13-21(22(27)16-7-8-17(26)18(12-16)28-2)32-23-19(29-3)10-15(6-5-9-24)11-20(23)30-4/h5-12,21-22,26-27H,13H2,1-4H3/b6-5+/t21-,22-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2OC)OC

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 3071
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,