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_1029 image

Molecular Formula: C21 H24 O8

Natural Isotopic Abundance Mass: 404.41046

Mono-Isotopic Molecular Masses:

  • C12N14: 404.1471177472
  • C13N14: 425.217569341
  • C12N15: 404.1471177472
  • C13N15: 425.217569341

InCHi String: InChI=1/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3

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

Acetic acid 3-acetoxy-3-(4-hydroxy-3-methoxyphenyl) -2-(2-methoxyphenoxy) 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 1029
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.