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_3045 synonyms



Graphical representations:

lignin_cw_compound_3045 image

View large 3D structure

Molecular Formula: C11 H14 O3

Natural Isotopic Abundance Mass: 194.22706

Mono-Isotopic Molecular Masses:

  • C12N14: 194.0942943157
  • C13N14: 205.1311975315
  • C12N15: 194.0942943157
  • C13N15: 205.1311975315

InChI String: InChI=1S/C11H14O3/c1-13-9-6-7-4-3-5-8(7)11(14-2)10(9)12/h6,12H,3-5H2,1-2H3

Canonical and Isomeric SMILES: COC2=C(C(=C1CCCC1=C2)OC)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 3045
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,