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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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5-5, Dehydrodiferulic Acid
5-5, Dehydrodiferulic Acid synonyms
Molecular Formula: C20 H18 O8
Natural Isotopic Abundance Mass: 386.35212
Mono-Isotopic Molecular Masses:
- C12N14: 386.1001675546
- C13N14: 406.1672643106
- C12N15: 386.1001675546
- C13N15: 406.1672643106
InChI String: InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+
Canonical and Isomeric SMILES: COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C=CC(O)=O
Beilstein
5-5, Dehydrodiferulic Acid
PubChem Compound (CID): n/a
KEGG: Compound ID n/a
CAS Registry IDs: n/a
PDB Chemical Component n/a
NMR Lignin Database 2056
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