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Lignin_cw_compound_3030 synonyms

beta-[5-(2-formylvinyl)-2-hydroxy-3-methoxyphenyl]coniferyl aldehyde


Graphical representations:

lignin_cw_compound_3030 image

View large 3D structure

Molecular Formula: C20 H18 O6

Natural Isotopic Abundance Mass: 354.35332

Mono-Isotopic Molecular Masses:

  • C12N14: 354.1103383104
  • C13N14: 374.1774350664
  • C12N15: 354.1103383104
  • C13N15: 374.1774350664

InChI String: InChI=1/C20H18O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-12,23-24H,1-2H3/b4-3+,15-8-

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=C(C=O)C2=C(C(=CC(=C2)C=CC=O)OC)O)O

beta-[5-(2-formylvinyl)-2-hydroxy-3-methoxyphenyl]coniferyl aldehyde

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 3030
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,