Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_2017 synonyms



Graphical representations:

lignin_cw_compound_2017 image

View large 3D structure

Molecular Formula: C40 H44 O12

Natural Isotopic Abundance Mass: 716.77016

Mono-Isotopic Molecular Masses:

  • C12N14: 716.2832768776
  • C13N14: 756.4174703896
  • C12N15: 716.2832768776
  • C13N15: 756.4174703896

InChI String: InChI=1/C41H46O12/c1-46-31-14-11-28(22-35(31)48-3)40(38(24-45)51-32-13-10-25(8-6-16-42)19-34(32)47-2)52-33-15-12-27(21-36(33)49-4)39-30(23-44)29-18-26(9-7-17-43)20-37(50-5)41(29)53-39/h6-15,18-22,30,38-40,42-45H,16-17,23-24H2,1-5H3/b8-6+,9-7+/t30-,38-,39+,40+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](CO)C4=C(C(=CC(=C4)C=CCO)OC)O5)OC)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 2017
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,