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_3041 synonyms



Graphical representations:

lignin_cw_compound_3041 image

View large 3D structure

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/c1-13(23)28-21-18(26-4)10-14(11-19(21)27-5)9-15(12-22)29-20-16(24-2)7-6-8-17(20)25-3/h6-12H,1-5H3/b15-9-

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

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 3041
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,