BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5_O_4_diacetovanillone

5_O_4_diacetovanillone synonyms

5-O-4 diacetovanillone

Wikipedia:

Graphical representations:

5_O_4_diacetovanillone image

View large 3D structure

Molecular Formula: C18 H18 O6

Natural Isotopic Abundance Mass: 330.33192

Mono-Isotopic Molecular Masses:

  • C12N14: 330.1103383104
  • C13N14: 348.1707253908
  • C12N15: 330.1103383104
  • C13N15: 348.1707253908

InChI String: InChI=1S/C18H18O6/c1-10(19)12-5-6-14(15(7-12)22-3)24-17-9-13(11(2)20)8-16(23-4)18(17)21/h5-9,21H,1-4H3

Canonical and Isomeric SMILES: C1(=C(C(=C(C(=C1[H])OC2=C(C(=C(C(=C2[H])[H])C(C([H])([H])[H])=O)[H])OC([H])([H])[H])O[H])OC([H])([H])[H])[H])C(C([H])([H])[H])=O

Beilstein
5-O-4 diacetovanillone

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 300
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