Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

lignin_cw_compound_2062 image

Molecular Formula: C21 H20 O8

Natural Isotopic Abundance Mass: 400.3787

Mono-Isotopic Molecular Masses:

  • C12N14: 400.1158176188
  • C13N14: 421.1862692126
  • C12N15: 400.1158176188
  • C13N15: 421.1862692126

InCHi String: InChI=1/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1/f/h24H

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(O)=O)C=C(C(=C3)O)OC)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 2062
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.