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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Vanillyl alcohol diacetate; 4-hydroxy-3-methoxybenzyl alcohol diacetate
Molecular Formula: C12 H14 O5
Natural Isotopic Abundance Mass: 238.23656
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C12H14O5/c1-8(13)16-7-10-4-5-11(17-9(2)14)12(6-10)15-3/h4-6H,7H2,1-3H3
Canonical and Isomeric SMILES: CC(=O)OCC1=CC(=C(C=C1)OC(C)=O)OC
Beilstein
Vanillyl alcohol diacetate
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