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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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1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one

1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one synonyms

1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one

Wikipedia:

Graphical representations:

1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one image

View large 3D structure

Molecular Formula: C11 H14 O5

Natural Isotopic Abundance Mass: 226.22586

Mono-Isotopic Molecular Masses:

  • C12N14: 226.0841235599
  • C13N14: 237.1210267757
  • C12N15: 226.0841235599
  • C13N15: 237.1210267757

InChI String: InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-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 161
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