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_275 synonyms



Graphical representations:

lignin_cw_compound_275 image

View large 3D structure

Molecular Formula: C17 H18 O6

Natural Isotopic Abundance Mass: 318.32122

Mono-Isotopic Molecular Masses:

  • C12N14: 318.1103383104
  • C13N14: 335.167370553
  • C12N15: 318.1103383104
  • C13N15: 335.167370553

InChI String: InChI=1S/C17H18O6/c1-4-13(19)9-5-11(16(20)14(6-9)22-2)12-7-10(18)8-15(23-3)17(12)21/h5-8,13,19-20H,4H2,1-3H3/t13-/m1/s1

Canonical and Isomeric SMILES: CCC(C1=CC(=C(C(=C1)OC)O)C2=CC(C=C(C2=O)OC)=O)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 275
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,