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_212 image

View large 3D structure

Molecular Formula: C19 H24 O8

Natural Isotopic Abundance Mass: 380.38906

Mono-Isotopic Molecular Masses:

  • C12N14: 380.1471177472
  • C13N14: 399.2108596654
  • C12N15: 380.1471177472
  • C13N15: 399.2108596654

InChI String: InChI=1S/C19H24O8/c1-24-14-6-11(9-20)4-5-13(14)27-17(10-21)18(22)12-7-15(25-2)19(23)16(8-12)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3/t17-,18-/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)CO)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O

Syringylgycerol-B-vanillyl alcohol ether

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 212
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,