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_286 synonyms



Graphical representations:

lignin_cw_compound_286 image

View large 3D structure

Molecular Formula: C21 H28 O4

Natural Isotopic Abundance Mass: 344.44462

Mono-Isotopic Molecular Masses:

  • C12N14: 344.1987593872
  • C13N14: 365.269210981
  • C12N15: 344.1987593872
  • C13N15: 365.269210981

InChI String: InChI=1S/C21H28O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h10-14H,6-9H2,1-5H3

Canonical and Isomeric SMILES: CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC)OC)CCC)OC

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 286
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,