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_2082 synonyms



Graphical representations:

lignin_cw_compound_2082 image

View large 3D structure

Molecular Formula: C21 H24 O9

Natural Isotopic Abundance Mass: 420.40986

Mono-Isotopic Molecular Masses:

  • C12N14: 420.1420323693
  • C13N14: 441.2124839631
  • C12N15: 420.1420323693
  • C13N15: 441.2124839631

InChI String: InChI=1S/C21H24O9/c1-12(23)29-21-16(27-4)9-13(10-17(21)28-5)19(24)18(11-22)30-20-14(25-2)7-6-8-15(20)26-3/h6-10,18,22H,11H2,1-5H3/t18-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=C(C=CC=C2OC)OC)=O)OC

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 2082
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,