BMRB

Biological Magnetic Resonance Data Bank


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

IPTG

Graphical representations:

IPTG image

Molecular Formula: C9 H18 O5 S

Natural Isotopic Abundance Mass: 238.30122

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0874943783
  • C13N14: 247.1176879185
  • C12N15: 238.0874943783
  • C13N15: 247.1176879185

InCHi String:

canonical SMILES: CC(C)SC1C(C(C(C(O1)CO)O)O)O

isomeric SMILES: CC(C)S[C@H]1C([C@@H]([C@H](C(O1)CO)O)O)O

PUBCHEM iupac NAME
(3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

PUBCHEM iupac TRADITIONAL NAME
(2S,4R,5R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol

PUBCHEM iupac OPENEYE NAME
(3R,4R,6S)-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol

PUBCHEM iupac CAS NAME
(3R,4R,6S)-2-(hydroxymethyl)-6-(propan-2-ylthio)oxane-3,4,5-triol

PUBCHEM iupac SYSTEMATIC NAME
(3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

PubChem Substance (SID):   126596869   24896093
PubChem Compound (CID):   16217509
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 367-93-1   MDL number MFCD00063273   Beilstein Registry Number 4631   EC Number 206-703-0   Sigma-Aldrich I6758_SIAL

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.