Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

lignin_cw_compound_131 image

View large 3D structure

Molecular Formula: C19 H24 O7

Natural Isotopic Abundance Mass: 364.38966

Mono-Isotopic Molecular Masses:

  • C12N14: 364.1522031251
  • C13N14: 383.2159450433
  • C12N15: 364.1522031251
  • C13N15: 383.2159450433

InChI String: InChI=1S/C19H24O7/c1-11(21)12-5-7-15(17(8-12)25-3)26-18(10-20)19(23)13-4-6-14(22)16(9-13)24-2/h4-9,11,18-23H,10H2,1-3H3/t11-,18+,19+/m0/s1

Canonical and Isomeric SMILES: CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)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 131
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,