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Biological Magnetic Resonance Data Bank


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

Lignin_cw_compound_3037

Lignin_cw_compound_3037 bmse010358 - Data

Lignin_cw_compound_3037 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3037 image

View large 3D structure

Molecular Formula: C20 H20 O7

Natural Isotopic Abundance Mass: 372.3686

Mono-Isotopic Molecular Masses:

  • C12N14: 372.1209029967
  • C13N14: 392.1879997527
  • C12N15: 372.1209029967
  • C13N15: 392.1879997527

InChI String: InChI=1S/C20H20O7/c1-13(22)26-20-18(24-3)10-14(11-19(20)25-4)9-15(12-21)27-17-8-6-5-7-16(17)23-2/h5-12H,1-4H3/b15-9-

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

Beilstein
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 3037
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, https://www.nature.com/articles/sdata201773