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_2068 synonyms



Graphical representations:

lignin_cw_compound_2068 image

View large 3D structure

Molecular Formula: C31 H32 O11

Natural Isotopic Abundance Mass: 580.57918

Mono-Isotopic Molecular Masses:

  • C12N14: 580.1944618703
  • C13N14: 611.2984618421
  • C12N15: 580.1944618703
  • C13N15: 611.2984618421

InChI String: InChI=1S/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=CC=CC=C3OC

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 2068
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,