Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_284 synonyms



Graphical representations:

lignin_cw_compound_284 image

View large 3D structure

Molecular Formula: C30 H38 O9

Natural Isotopic Abundance Mass: 542.61732

Mono-Isotopic Molecular Masses:

  • C12N14: 542.2515828187
  • C13N14: 572.3522279527
  • C12N15: 542.2515828187
  • C13N15: 572.3522279527

InChI String: InChI=1S/C30H38O9/c1-7-21(31)16-10-19(28(34)24(12-16)36-4)20-11-17(22(32)8-2)15-27(38-6)30(20)39-26-14-18(23(33)9-3)13-25(37-5)29(26)35/h10-15,21-23,31-35H,7-9H2,1-6H3/t21-,22-,23+/m1/s1

Canonical and Isomeric SMILES: CCC(C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(CC)O)OC)OC3=CC(=CC(=C3O)OC)C(CC)O)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 284
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,