Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_289 synonyms



Graphical representations:

lignin_cw_compound_289 image

View large 3D structure

Molecular Formula: C40 H48 O14

Natural Isotopic Abundance Mass: 752.80072

Mono-Isotopic Molecular Masses:

  • C12N14: 752.3044062502
  • C13N14: 792.4385997622
  • C12N15: 752.3044062502
  • C13N15: 792.4385997622

InChI String: InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1

Canonical and Isomeric SMILES: CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C(CC)OC(C)=O)OC)OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC(C)=O

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 289
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,