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_295 synonyms



Graphical representations:

lignin_cw_compound_295 image

View large 3D structure

Molecular Formula: C13 H16 O5

Natural Isotopic Abundance Mass: 252.26314

Mono-Isotopic Molecular Masses:

  • C12N14: 252.0997736241
  • C13N14: 265.1433865155
  • C12N15: 252.0997736241
  • C13N15: 265.1433865155

InChI String: InChI=1S/C13H16O5/c1-8(18-9(2)14)13(15)10-5-6-11(16-3)12(7-10)17-4/h5-8H,1-4H3/t8-/m1/s1

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

To be defined

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 295
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,