Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_278 synonyms



Graphical representations:

lignin_cw_compound_278 image

View large 3D structure

Molecular Formula: C38 H44 O13

Natural Isotopic Abundance Mass: 708.74816

Mono-Isotopic Molecular Masses:

  • C12N14: 708.2781914997
  • C13N14: 746.4056753361
  • C12N15: 708.2781914997
  • C13N15: 746.4056753361

InChI String: InChI=1S/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3/t29-,30+,35-,36+/m0/s1

Canonical and Isomeric SMILES: CCC(C1=CC3=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC4=C3C=C(C=C4OC)C(CC)OC(C)=O)OC(C)=O

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 278
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,