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

Graphical representations:

D-pinitol image

Molecular Formula: C7 H14 O6

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?

canonical SMILES: COC1C(C(C(C(C1O)O)O)O)O

isomeric SMILES: COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

PubChem Substance (SID):   111677871   6202   87288707
PubChem Compound (CID):   439990
KEGG: Compound ID   C06353
CAS Registry IDs:   523-92-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:588262   ZINC ZINC18268580   MMCD cq_02266   CAS 10284-63-6

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.