BMRB

Biological Magnetic Resonance Data Bank


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

1,2-diguaiacylpropane-1,3-diol

1,2-diguaiacylpropane-1,3-diol bmse010100 - Data

1,2-diguaiacylpropane-1,3-diol synonyms

1,2-diguaiacylpropane-1,3-diol

Wikipedia:

Graphical representations:

1,2-diguaiacylpropane-1,3-diol image

View large 3D structure

Molecular Formula: C17 H20 O6

Natural Isotopic Abundance Mass: 320.3371

Mono-Isotopic Molecular Masses:

  • C12N14: 320.1259883746
  • C13N14: 337.1830206172
  • C12N15: 320.1259883746
  • C13N15: 337.1830206172

InChI String: InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
1,2-diguaiacylpropane-1,3-diol

PubChem Substance (SID):   111677982
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 171
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