|
Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
Member of
![]() |
Molecular Formula: C21 H24 O6
Natural Isotopic Abundance Mass: 372.41166
Mono-Isotopic Molecular Masses:
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
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