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_2035 image

View large 3D structure

Molecular Formula: C22 H22 O8

Natural Isotopic Abundance Mass: 414.40528

Mono-Isotopic Molecular Masses:

  • C12N14: 414.131467683
  • C13N14: 436.2052741146
  • C12N15: 414.131467683
  • C13N15: 436.2052741146

InChI String: InChI=1S/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(=O)OC)C=C(C(=C3)O)OC)O

To be defined

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 2035
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,