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_262 synonyms



Graphical representations:

lignin_cw_compound_262 image

View large 3D structure

Molecular Formula: C31 H36 O13

Natural Isotopic Abundance Mass: 616.60974

Mono-Isotopic Molecular Masses:

  • C12N14: 616.2155912429
  • C13N14: 647.3195912147
  • C12N15: 616.2155912429
  • C13N15: 647.3195912147

InChI String: InChI=1/C30H34O13/c1-15(31)38-13-23-22-10-21(29(42-19(5)35)27(41-18(4)34)14-39-16(2)32)12-26(37-7)30(22)43-28(23)20-8-9-24(40-17(3)33)25(11-20)36-6/h8-12,23,27-29H,13-14H2,1-7H3

Canonical and Isomeric SMILES: CC(=O)OCC2C1=C(C(=CC(=C1)C(C(COC(C)=O)OC(C)=O)OC(C)=O)OC)OC2C3=CC(=C(C=C3)OC(C)=O)OC

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 262
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,