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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Dehydrodiisoeugenol

Graphical representations:

Dehydrodiisoeugenol image

View large 3D structure

Molecular Formula: C20 H22 O4

Natural Isotopic Abundance Mass: 326.38628

Mono-Isotopic Molecular Masses:

  • C12N14: 326.1518091946
  • C13N14: 346.2189059506
  • C12N15: 326.1518091946
  • C13N15: 346.2189059506

InChI String: InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1

Canonical and Isomeric SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

Beilstein
Dehydrodiisoeugenol

PubChem Substance (SID):   111678064
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 67
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