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_251 synonyms



Graphical representations:

lignin_cw_compound_251 image

View large 3D structure

Molecular Formula: C26 H26 O6

Natural Isotopic Abundance Mass: 434.48104

Mono-Isotopic Molecular Masses:

  • C12N14: 434.1729385672
  • C13N14: 460.26016435
  • C12N15: 434.1729385672
  • C13N15: 460.26016435

InChI String: InChI=1/C26H26O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)OCCCC2=CC(=C(C=C2)OCC3=CC=CC=C3)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 251
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,