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_218 image

View large 3D structure

Molecular Formula: C22 H26 O8

Natural Isotopic Abundance Mass: 418.43704

Mono-Isotopic Molecular Masses:

  • C12N14: 418.1627678114
  • C13N14: 440.236574243
  • C12N15: 418.1627678114
  • C13N15: 440.236574243

InChI String: InChI=1S/C22H26O8/c1-14(23)28-13-17(30-22-19(25-3)7-6-8-20(22)26-4)11-16-9-10-18(29-15(2)24)21(12-16)27-5/h6-10,12,17H,11,13H2,1-5H3/t17-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(CC1=CC(=C(C=C1)OC(C)=O)OC)OC2=C(C=CC=C2OC)OC

Acetic acid 3-(4-acetoxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy] propyl ester

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 218
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,