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Record Information
Version1.0
Creation Date2016-08-06 05:43:00 UTC
Update Date2016-08-06 20:10:37 UTC
LmdbLMDB01072
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopropyl beta-D-1-thiogalactopyranoside
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
IPTGChEBI
Isopropyl beta-D-1-thiogalactopyranosideChEBI
Isopropyl beta-D-thiogalactosideChEBI
Isopropyl thiogalactosideChEBI
Isopropyl-beta-D-thiogalactopyranosideChEBI
Isopropyl-beta-D-thiogalactosideChEBI
Isopropyl b-D-1-thiogalactopyranosideGenerator
Isopropyl β-D-1-thiogalactopyranosideGenerator
Isopropyl b-D-thiogalactosideGenerator
Isopropyl β-D-thiogalactosideGenerator
Isopropyl-b-D-thiogalactopyranosideGenerator
Isopropyl-β-D-thiogalactopyranosideGenerator
Isopropyl-b-D-thiogalactosideGenerator
Isopropyl-β-D-thiogalactosideGenerator
Isopropyl b-D-thiogalactopyranosideGenerator
Isopropyl β-D-thiogalactopyranosideGenerator
Thiogalactoside, isopropylMeSH
1-Thio-beta-D-galactopyranoside, isopropylMeSH
Isopropyl 1 thio beta D galactopyranosideMeSH
Isopropyl 1-thio-beta-D-galactopyranosideMeSH
Chemical FormulaC9H18O5S
Average Molecular Weight238.301
Monoisotopic Molecular Weight238.087494376
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol
Traditional NameIPTG
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(SC(C)C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChI KeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentThioglycosides
Alternative Parents
Substituents
  • S-glycosyl compound
  • Oxane
  • Monosaccharide
  • Monothioacetal
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.06 m³·mol⁻¹ChemAxon
Polarizability23.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-014i-1951000000-f57f9ec1838cc25f9520Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-9420000000-a54b7edfd2de42ac07f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9780000000-e841a3daa54f24f8545eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-1910000000-adf0cd573283050b0fc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-fed68e0bbcb16a2c9c6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000000-2e796cdc1b53bc934fa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9100000000-415c58c498ad9ff889acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ec-9700000000-978cc2e6e19a878aea42Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Feces
  • Plasma
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
DrugBank IDDB01862
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID61448
PubChem Compound ID656894
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB21381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available