Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol synonyms



Graphical representations:

3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol image

View large 3D structure

Molecular Formula: C20 H26 O5

Natural Isotopic Abundance Mass: 346.41744

Mono-Isotopic Molecular Masses:

  • C12N14: 346.1780239451
  • C13N14: 366.2451207011
  • C12N15: 346.1780239451
  • C13N15: 366.2451207011

InChI String: InChI=1/C20H26O5/c1-4-5-14-7-9-18(20(11-14)24-3)25-16(13-21)10-15-6-8-17(22)19(12-15)23-2/h6-9,11-12,16,21-22H,4-5,10,13H2,1-3H3

Canonical and Isomeric SMILES: CCCC1=CC(=C(C=C1)OC(CC2=CC(=C(C=C2)O)OC)CO)OC


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 3025
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,