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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_3029

Lignin_cw_compound_3029 synonyms

1-(4-benzyloxy-3-methoxyphenyl)-propane-1,3-diol

Wikipedia:

Graphical representations:

lignin_cw_compound_3029 image

View large 3D structure

Molecular Formula: C21 H24 O6

Natural Isotopic Abundance Mass: 372.41166

Mono-Isotopic Molecular Masses:

  • C12N14: 372.157288503
  • C13N14: 393.2277400968
  • C12N15: 372.157288503
  • C13N15: 393.2277400968

InChI String: InChI=1S/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3/t19-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCCC(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)OC(C)=O

Beilstein
1-(4-benzyloxy-3-methoxyphenyl)-propane-1,3-diol

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 3029
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