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_290 synonyms



Graphical representations:

lignin_cw_compound_290 image

View large 3D structure

Molecular Formula: C11 H16 O4

Natural Isotopic Abundance Mass: 212.24234

Mono-Isotopic Molecular Masses:

  • C12N14: 212.104859002
  • C13N14: 223.1417622178
  • C12N15: 212.104859002
  • C13N15: 223.1417622178

InChI String: InChI=1S/C11H16O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,8,12-13H,4H2,1-3H3/t8-/m0/s1

Canonical and Isomeric SMILES: CCC(C1=CC(=C(C(=C1)OC)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 290
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,