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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_287

Lignin_cw_compound_287 synonyms

4-O-5

Wikipedia:

Graphical representations:

lignin_cw_compound_287 image

View large 3D structure

Molecular Formula: C20 H26 O4

Natural Isotopic Abundance Mass: 330.41804

Mono-Isotopic Molecular Masses:

  • C12N14: 330.183109323
  • C13N14: 350.250206079
  • C12N15: 330.183109323
  • C13N15: 350.250206079

InChI String: InChI=1S/C20H26O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h9-13,21H,5-8H2,1-4H3

Canonical and Isomeric SMILES: CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)CCC)OC

Beilstein
4-O-5

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 287
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