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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_2060

Lignin_cw_compound_2060 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2060 image

Molecular Formula: C39 H36 O10

Natural Isotopic Abundance Mass: 664.69714

Mono-Isotopic Molecular Masses:

  • C12N14: 664.2308473766
  • C13N14: 703.3616860508
  • C12N15: 664.2308473766
  • C13N15: 703.3616860508

InCHi String: InChI=1/C39H36O10/c1-44-33-17-12-28(23-34(33)45-2)38-32(24-48-37(43)19-11-26-8-15-30(41)16-9-26)31-21-27(22-35(46-3)39(31)49-38)5-4-20-47-36(42)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,32,38,40-41H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t32-,38?/m1/s1

Canonical and Isomeric SMILES: COC1=C(C=C(C=C1)C5[C@H](COC(C=CC2=CC=C(C=C2)O)=O)C3=C(C(=CC(=C3)C=CCOC(C=CC4=CC=C(C=C4)O)=O)OC)O5)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 2060
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.