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_3049 synonyms



Graphical representations:

lignin_cw_compound_3049 image

View large 3D structure

Molecular Formula: C14 H18 O2 S2

Natural Isotopic Abundance Mass: 282.42152

Mono-Isotopic Molecular Masses:

  • C12N14: 282.074821202
  • C13N14: 296.1217889312
  • C12N15: 282.074821202
  • C13N15: 296.1217889312

InChI String: InChI=1S/C14H18O2S2/c1-4-17-13-7-9-6-12(16-3)11(15)8-10(9)14(13)18-5-2/h6,8,15H,4-5,7H2,1-3H3

Canonical and Isomeric SMILES: CCSC2=C(C1=CC(=C(C=C1C2)OC)O)SCC


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 3049
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,