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Lignin_cw_compound_2060 synonyms



Graphical representations:

lignin_cw_compound_2060 image

View large 3D structure

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

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,