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_3060 synonyms



Graphical representations:

lignin_cw_compound_3060 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/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5-,16-6-

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C=C(C=O)C(=CC2=CC(=C(C(=C2)OC)O)OC)C=O)OC)O

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 3060
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.