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

View large 3D structure

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: InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1

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.

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,