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_133 image

View large 3D structure

Molecular Formula: C18 H22 O6

Natural Isotopic Abundance Mass: 334.36368

Mono-Isotopic Molecular Masses:

  • C12N14: 334.1416384388
  • C13N14: 352.2020255192
  • C12N15: 334.1416384388
  • C13N15: 352.2020255192

InChI String: InChI=1/C18H22O6/c1-11(20)12-3-6-14(7-4-12)24-17(10-19)18(22)13-5-8-15(21)16(9-13)23-2/h3-9,11,17-22H,10H2,1-2H3

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


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 133
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,