Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Sinapyl Alcohol Diacetate

Sinapyl Alcohol Diacetate synonyms

Sinapyl alcohol diacetate


Graphical representations:

Sinapyl alcohol diacetate image

View large 3D structure

Molecular Formula: C15 H18 O6

Natural Isotopic Abundance Mass: 294.29982

Mono-Isotopic Molecular Masses:

  • C12N14: 294.1103383104
  • C13N14: 309.1606608774
  • C12N15: 294.1103383104
  • C13N15: 309.1606608774

InChI String: InChI=1S/C15H18O6/c1-10(16)20-7-5-6-12-8-13(18-3)15(21-11(2)17)14(9-12)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(C)=O)OC

Sinapyl alcohol diacetate

PubChem Substance (SID):   111678011
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 211
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,