Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_280 synonyms

dihydro-coniferyl alcohol diacetate


Graphical representations:

lignin_cw_compound_280 image

View large 3D structure

Molecular Formula: C14 H18 O5

Natural Isotopic Abundance Mass: 266.28972

Mono-Isotopic Molecular Masses:

  • C12N14: 266.1154236883
  • C13N14: 280.1623914175
  • C12N15: 266.1154236883
  • C13N15: 280.1623914175

InChI String: InChI=1S/C14H18O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h6-7,9H,4-5,8H2,1-3H3

Canonical and Isomeric SMILES: CC(=O)OCCCC1=CC(=C(C=C1)OC(C)=O)OC

dihydro-coniferyl alcohol diacetate

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 280
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,