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_31 image

View large 3D structure

Molecular Formula: C19 H24 O6

Natural Isotopic Abundance Mass: 348.39026

Mono-Isotopic Molecular Masses:

  • C12N14: 348.157288503
  • C13N14: 367.2210304212
  • C12N15: 348.157288503
  • C13N15: 367.2210304212

InChI String: InChI=1S/C19H24O6/c1-12(21)13-4-7-15(8-5-13)25-18(11-20)19(22)14-6-9-16(23-2)17(10-14)24-3/h4-10,12,18-22H,11H2,1-3H3/t12-,18-,19-/m0/s1

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

1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] 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 31
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,