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:

G-(8-O-4)-S image

View large 3D structure

Molecular Formula: C21 H26 O8

Natural Isotopic Abundance Mass: 406.42634

Mono-Isotopic Molecular Masses:

  • C12N14: 406.1627678114
  • C13N14: 427.2332194052
  • C12N15: 406.1627678114
  • C13N15: 427.2332194052

InChI String: InChI=1/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2OC)OC)O)O

Lignin abbreviation

PubChem Substance (SID):   111678088
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3067
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,