BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Vanillyl Alcohol Diacetate

Vanillyl Alcohol Diacetate bmse010127 - Data

Vanillyl Alcohol Diacetate synonyms

Vanillyl alcohol diacetate; 4-hydroxy-3-methoxybenzyl alcohol diacetate

Wikipedia:

Graphical representations:

Vanillyl alcohol diacetate image

View large 3D structure

Molecular Formula: C12 H14 O5

Natural Isotopic Abundance Mass: 238.23656

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0841235599
  • C13N14: 250.1243816135
  • C12N15: 238.0841235599
  • C13N15: 250.1243816135

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

PubChem Substance (SID):   111678004
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 200
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