Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

lignin_cw_compound_34 image

View large 3D structure

Molecular Formula: C20 H26 O7

Natural Isotopic Abundance Mass: 378.41624

Mono-Isotopic Molecular Masses:

  • C12N14: 378.1678531893
  • C13N14: 398.2349499453
  • C12N15: 378.1678531893
  • C13N15: 398.2349499453

InChI String: InChI=1/C20H26O7/c1-12(22)13-5-8-16(18(9-13)26-4)27-19(11-21)20(23)14-6-7-15(24-2)17(10-14)25-3/h5-10,12,19-23H,11H2,1-4H3

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

1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] 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 34
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,