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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_130

Lignin_cw_compound_130 synonyms

2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one

Wikipedia:

Graphical representations:

lignin_cw_compound_130 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/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3/t7-/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one

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 130
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