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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Lignin_cw_compound_265

Lignin_cw_compound_265 synonyms

alpha,4-diacetoxy-3-methoxypropiophenone

Wikipedia:

Graphical representations:

lignin_cw_compound_265 image

View large 3D structure

Molecular Formula: C14 H16 O6

Natural Isotopic Abundance Mass: 280.27324

Mono-Isotopic Molecular Masses:

  • C12N14: 280.0946882462
  • C13N14: 294.1416559754
  • C12N15: 280.0946882462
  • C13N15: 294.1416559754

InChI String: InChI=1S/C14H16O6/c1-8(19-9(2)15)14(17)11-5-6-12(20-10(3)16)13(7-11)18-4/h5-8H,1-4H3/t8-/m1/s1

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

Beilstein
alpha,4-diacetoxy-3-methoxypropiophenone

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 265
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