Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Coniferin Acetate

Graphical representations:

Coniferin acetate image

Molecular Formula: C26 H32 O13

Natural Isotopic Abundance Mass: 552.52448

Mono-Isotopic Molecular Masses:

  • C12N14: 552.1842911145
  • C13N14: 578.2715168973
  • C12N15: 552.1842911145
  • C13N15: 578.2715168973

InCHi String:

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC

Coniferin acetate

PubChem Substance (SID):   111677951
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 120
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.