Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2,3-Diacetoxypropioveratrone synonyms

2,3-Diacetoxypropioveratrone; 2,3-diacetoxy-3',4'-dimethoxypropiophenone


Graphical representations:

2,3-Diacetoxypropioveratrone image

View large 3D structure

Molecular Formula: C15 H18 O7

Natural Isotopic Abundance Mass: 310.29922

Mono-Isotopic Molecular Masses:

  • C12N14: 310.1052529325
  • C13N14: 325.1555754995
  • C12N15: 310.1052529325
  • C13N15: 325.1555754995

InChI String: InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3/t14-/m0/s1

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


PubChem Substance (SID):   111677917
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 1
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,