Record Information
Version2.0
Creation Date2012-07-30 14:55:31 -0600
Update Date2015-06-03 17:21:16 -0600
Secondary Accession Numbers
  • ECMDB21378
Identification
Name:Thiomethylgalactoside
DescriptionThiomethylgalactoside belongs to the class of Hexoses. These are monosaccharides in which the sugar unit is a hexose. (inferred from compound structure)
Structure
Thumb
Synonyms:
  • (3R,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
  • (3R,5R,6S)-2-(Hydroxymethyl)-6-methylsulphanyloxane-3,4,5-triol
Chemical Formula:C7H14O5S
Weight:Average: 210.248
Monoisotopic: 210.056194248
InChI Key:LZFNFLTVAMOOPJ-XMAYFYEJSA-N
InChI:InChI=1S/C7H14O5S/c1-13-7-6(11)5(10)4(9)3(2-8)12-7/h3-11H,2H2,1H3/t3?,4-,5?,6+,7-/m0/s1
CAS number:155-30-6
IUPAC Name:(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol
Traditional IUPAC Name:(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol
SMILES:[H]OC([H])([H])C1([H])O[C@@]([H])(SC([H])([H])[H])[C@]([H])(O[H])C([H])(O[H])[C@@]1([H])O[H]
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 DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility316 g/LALOGPS
logP-2.1ALOGPS
logP-1.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.79 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-1890000000-85e96177a55ae2d5dfd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1920000000-72bd58c8739faee5ae80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-9200000000-4c9506ca81638e951fc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-9430000000-e12576d354ebe56348adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06xt-9600000000-083db3aca60647557ecaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007p-9400000000-b307de32f8b8d1b130faView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID92102
Kegg IDNot Available
ChemSpider ID83151
Wikipedia IDNot Available
BioCyc IDNot Available

Transporters

General function:
Involved in transporter activity
Specific function:
Responsible for melibiose transport. It is capable of using hydrogen, sodium, and lithium cations as coupling cations for cotransport, depending on the particular sugar transported (symport system)
Gene Name:
melB
Uniprot ID:
P02921
Molecular weight:
52217