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_3028 image

View large 3D structure

Molecular Formula: C22 H30 O7

Natural Isotopic Abundance Mass: 406.4694

Mono-Isotopic Molecular Masses:

  • C12N14: 406.1991533177
  • C13N14: 428.2729597493
  • C12N15: 406.1991533177
  • C13N15: 428.2729597493

InChI String: InChI=1S/C22H30O7/c1-6-7-14-9-19(27-4)22(20(10-14)28-5)29-16(13-23)8-15-11-17(25-2)21(24)18(12-15)26-3/h9-12,16,23-24H,6-8,13H2,1-5H3/t16-/m0/s1

Canonical and Isomeric SMILES: CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC


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 3028
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,