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_1028 image

View large 3D structure

Molecular Formula: C19 H20 O7

Natural Isotopic Abundance Mass: 360.3579

Mono-Isotopic Molecular Masses:

  • C12N14: 360.1209029967
  • C13N14: 379.1846449149
  • C12N15: 360.1209029967
  • C13N15: 379.1846449149

InChI String: InChI=1S/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3/t18-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)=O)OC

Acetic acid 4-[3-hydroxy-2-(2-methoxyphenoxy) propionyl]-2-methoxyphenyl 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 1028
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,