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_285 synonyms



Graphical representations:

lignin_cw_compound_285 image

View large 3D structure

Molecular Formula: C11 H16 O6

Natural Isotopic Abundance Mass: 244.24114

Mono-Isotopic Molecular Masses:

  • C12N14: 244.0946882462
  • C13N14: 255.131591462
  • C12N15: 244.0946882462
  • C13N15: 255.131591462

InChI String: InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C(C(CO)O)O)OC)O


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 285
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,