Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_2073 synonyms



Graphical representations:

lignin_cw_compound_2073 image

View large 3D structure

Molecular Formula: C34 H36 O13

Natural Isotopic Abundance Mass: 652.64184

Mono-Isotopic Molecular Masses:

  • C12N14: 652.2155912429
  • C13N14: 686.3296557281
  • C12N15: 652.2155912429
  • C13N15: 686.3296557281

InChI String: InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)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 2073
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,