BMRB

Biological Magnetic Resonance Data Bank


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

Pinoresinol

Pinoresinol synonyms

Pinoresinol

Wikipedia:

Graphical representations:

Pinoresinol image

View large 3D structure

Molecular Formula: C20 H22 O6

Natural Isotopic Abundance Mass: 358.38508

Mono-Isotopic Molecular Masses:

  • C12N14: 358.1416384388
  • C13N14: 378.2087351948
  • C12N15: 358.1416384388
  • C13N15: 378.2087351948

InChI String: InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m1/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3CO4)O

Beilstein
Pinoresinol

PubChem Substance (SID):   111678080
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2020
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