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_2052 synonyms



Graphical representations:

lignin_cw_compound_2052 image

Molecular Formula: C22 H22 O8

Natural Isotopic Abundance Mass: 414.40528

Mono-Isotopic Molecular Masses:

  • C12N14: 414.131467683
  • C13N14: 436.2052741146
  • C12N15: 414.131467683
  • C13N15: 436.2052741146

InCHi String: InChI=1/C22H22O8/c1-4-29-18(24)8-5-12-9-14-19(22(25)26)20(30-21(14)17(10-12)28-3)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,25,26)/b8-5+/f/h25H

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C3C(C(O)=O)C2=C(C(=CC(=C2)C=CC(=O)OCC)OC)O3)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 2052
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.