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_292 synonyms



Graphical representations:

lignin_cw_compound_292 image

View large 3D structure

Molecular Formula: C12 H18 O4

Natural Isotopic Abundance Mass: 226.26892

Mono-Isotopic Molecular Masses:

  • C12N14: 226.1205090662
  • C13N14: 238.1607671198
  • C12N15: 226.1205090662
  • C13N15: 238.1607671198

InChI String: InChI=1/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3

Canonical and Isomeric SMILES: CCC(C1=CC(=C(C(=C1)OC)OC)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 292
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,