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_2044 synonyms



Graphical representations:

lignin_cw_compound_2044 image

View large 3D structure

Molecular Formula: C22 H24 O8

Natural Isotopic Abundance Mass: 416.42116

Mono-Isotopic Molecular Masses:

  • C12N14: 416.1471177472
  • C13N14: 438.2209241788
  • C12N15: 416.1471177472
  • C13N15: 438.2209241788

InChI String: InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+/t20-,21+/m0/s1

Canonical and Isomeric SMILES: CCOC(C(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2)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 2044
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,