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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Molecular Formula: C20 H18 O6
Natural Isotopic Abundance Mass: 354.35332
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+
Canonical and Isomeric SMILES: COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC=O)OC)O)C=CC=O
Beilstein
5,5'-bis-coniferyl aldehyde
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