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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-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one synonyms

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one

Wikipedia:

Graphical representations:

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one image

View large 3D structure

Molecular Formula: C21 H22 O8

Natural Isotopic Abundance Mass: 402.39458

Mono-Isotopic Molecular Masses:

  • C12N14: 402.131467683
  • C13N14: 423.2019192768
  • C12N15: 402.131467683
  • C13N15: 423.2019192768

InChI String: InChI=1S/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3/t19-/m0/s1

Canonical and Isomeric SMILES: CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)=O

Beilstein
1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-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 80
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