BMRB

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_2

Graphical representations:

lignin_cw_compound_2 image

View large 3D structure

Molecular Formula: C21 H28 O8

Natural Isotopic Abundance Mass: 408.44222

Mono-Isotopic Molecular Masses:

  • C12N14: 408.1784178756
  • C13N14: 429.2488694694
  • C12N15: 408.1784178756
  • C13N15: 429.2488694694

InChI String: InChI=1S/C21H28O8/c1-12(23)14-9-17(27-4)21(18(10-14)28-5)29-19(11-22)20(24)13-6-7-15(25-2)16(8-13)26-3/h6-10,12,19-20,22-24H,11H2,1-5H3

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

Beilstein
1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

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 2
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