BMRB

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_135

Graphical representations:

lignin_cw_compound_135 image

View large 3D structure

Molecular Formula: C20 H26 O7

Natural Isotopic Abundance Mass: 378.41624

Mono-Isotopic Molecular Masses:

  • C12N14: 378.1678531893
  • C13N14: 398.2349499453
  • C12N15: 378.1678531893
  • C13N15: 398.2349499453

InChI String: InChI=1S/C20H26O7/c1-12(22)14-9-18(25-3)20(19(10-14)26-4)27-15(11-21)7-13-5-6-16(23)17(8-13)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15-/m0/s1

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
3-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propan-1-ol

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 135
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, https://www.nature.com/articles/sdata201773