BMRB

Biological Magnetic Resonance Data Bank


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

Probucol

Probucol bmse001242 - Data

Probucol synonyms

Wikipedia:

Graphical representations:

Probucol

View large 3D structure

Molecular Formula: C31H48O2S2

Natural Isotopic Abundance Mass: 516.84162

Mono-Isotopic Molecular Masses:

  • C12N14: 516.309572776
  • C13N14: 547.413572754
  • C12N15: 516.309572776
  • C13N15: 547.413572754

InChI string: InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

IUPAC: 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol

PubChem Compound (CID): 4912
NSC:

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)