BMRB

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_3016

Graphical representations:

lignin_cw_compound_3016 image

View large 3D structure

Molecular Formula: C24 H24 O8

Natural Isotopic Abundance Mass: 440.44256

Mono-Isotopic Molecular Masses:

  • C12N14: 440.1471177472
  • C13N14: 464.2276338544
  • C12N15: 440.1471177472
  • C13N15: 464.2276338544

InChI String: InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17-,18-,23-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)OC(C)=O)OC

Beilstein
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 3016
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, https://www.nature.com/articles/sdata201773