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_3046 synonyms



Graphical representations:

lignin_cw_compound_3046 image

View large 3D structure

Molecular Formula: C15 H20 O3 S2

Natural Isotopic Abundance Mass: 312.4475

Mono-Isotopic Molecular Masses:

  • C12N14: 312.0853858883
  • C13N14: 327.1357084553
  • C12N15: 312.0853858883
  • C13N15: 327.1357084553

InChI String: InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7,16H,5-6,8H2,1-4H3

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

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 3046
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,