BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Syringic Acid Acetate

Syringic Acid Acetate synonyms

Syringic Acid Acetate; 4-acetoxy-3,5-dimethoxy benzoic acid

Wikipedia:

Graphical representations:

Syringic Acid Acetate image

View large 3D structure

Molecular Formula: C11 H12 O6

Natural Isotopic Abundance Mass: 240.20938

Mono-Isotopic Molecular Masses:

  • C12N14: 240.0633881178
  • C13N14: 251.1002913336
  • C12N15: 240.0633881178
  • C13N15: 251.1002913336

InChI String: InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
Syringic Acid Acetate

PubChem Substance (SID):   111677985
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 175
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, https://www.nature.com/articles/sdata201773