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_267 synonyms



Graphical representations:

lignin_cw_compound_267 image

View large 3D structure

Molecular Formula: C24 H24 O7

Natural Isotopic Abundance Mass: 424.44316

Mono-Isotopic Molecular Masses:

  • C12N14: 424.1522031251
  • C13N14: 448.2327192323
  • C12N15: 424.1522031251
  • C13N15: 448.2327192323

InChI String: InChI=1/C24H24O7/c1-15(25)28-12-4-5-18-6-11-23-21(13-18)22(14-29-16(2)26)24(31-23)19-7-9-20(10-8-19)30-17(3)27/h4-11,13,22,24H,12,14H2,1-3H3/b5-4+

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC3=C(C=C1)OC(C2=CC=C(C=C2)OC(C)=O)C3COC(C)=O

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 267
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,