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_80

Graphical representations:

lignin_cw_compound_80 image

Molecular Formula: C21 H22 O8

Natural Isotopic Abundance Mass: 402.39458

Mono-Isotopic Molecular Masses:

  • C12N14: 402.131467683
  • C13N14: 423.2019192768
  • C12N15: 402.131467683
  • C13N15: 423.2019192768

InCHi String: InChI=1/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3

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

Beilstein
1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one

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 80
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.