Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Syringyl Alcohol Diacetate

Syringyl Alcohol Diacetate synonyms

Syringyl alcohol diacetate; 3,5-dimethoxy-4-hydroxy benzyl alcohol diacetate


Graphical representations:

Syringyl alcohol diacetate image

View large 3D structure

Molecular Formula: C13 H16 O6

Natural Isotopic Abundance Mass: 268.26254

Mono-Isotopic Molecular Masses:

  • C12N14: 268.0946882462
  • C13N14: 281.1383011376
  • C12N15: 268.0946882462
  • C13N15: 281.1383011376

InChI String: InChI=1S/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3

Canonical and Isomeric SMILES: CC(=O)OCC1=CC(=C(C(=C1)OC)OC(C)=O)OC

Syringyl alcohol diacetate

PubChem Substance (SID):   111678005
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 201
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,