BMRB

Biological Magnetic Resonance Data Bank


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

D-pinitol

D-pinitol bmse000740 - Data

D_pinitol synonyms

1D-6-O-Methyl-myo-inositol; 5-O-methyl-myo-inositol; 5-O-Methyl-myo-inositol; sequoyitol; 1-O-Methyl-scyllo-inositol; O-Methyl-scyllo-inositol; 6-O-Methyl-myo-inositol; 1D-5-O-Methyl-myo-inositol; 1D-5-O-methyl-myo-inositol; Sequoyitol; 6A797581-AC95-4A84-9F74-C05E5465011A

Wikipedia:

Graphical representations:

D_pinitol

View large 3D structure

Molecular Formula: C7H14O6

Natural Isotopic Abundance Mass: 194.18246

Mono-Isotopic Molecular Masses:

  • C12N14: 194.079038182
  • C13N14: 201.1025220466
  • C12N15: 194.079038182
  • C13N15: 201.1025220466

InChI string: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7-

PubChem Compound (CID): 439990
CAS Registry number: 523-92-2
ChEBI: CHEBI:588262
KEGG Compound ID: C06353
ZINC: ZINC18268580
MMCD: cq_02266
CAS Registry number: 10284-63-6

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)