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_132 image

View large 3D structure

Molecular Formula: C17 H20 O5

Natural Isotopic Abundance Mass: 304.3377

Mono-Isotopic Molecular Masses:

  • C12N14: 304.1310737525
  • C13N14: 321.1881059951
  • C12N15: 304.1310737525
  • C13N15: 321.1881059951

InChI String: InChI=1S/C17H20O5/c1-11(18)12-3-6-14(7-4-12)22-10-16(20)13-5-8-15(19)17(9-13)21-2/h3-9,11,16,18-20H,10H2,1-2H3/t11-,16-/m0/s1

Canonical and Isomeric SMILES: SMILES_STRING


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 132
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,