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Record Information
Version	2.0
Creation Date	2012-07-30 14:55:31 -0600
Update Date	2015-06-03 17:21:16 -0600
Secondary Accession Numbers	ECMDB21378
Identification
Name:	Thiomethylgalactoside
Description	Thiomethylgalactoside belongs to the class of Hexoses. These are monosaccharides in which the sugar unit is a hexose. (inferred from compound structure)
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xb03386e0> Close
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.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Thioglycosides
Alternative Parents	Oxanes Monosaccharides Monothioacetals Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
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 Framework	Aliphatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 316 g/L ALOGPS logP -2.1 ALOGPS logP -1.6 ChemAxon logS 0.18 ALOGPS pKa (Strongest Acidic) 12.48 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 90.15 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 46.79 m³·mol⁻¹ ChemAxon Polarizability 20.13 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03dl-1890000000-85e96177a55ae2d5dfd5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03dl-1920000000-72bd58c8739faee5ae80 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-05i3-9200000000-4c9506ca81638e951fc0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-052b-9430000000-e12576d354ebe56348ad View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-06xt-9600000000-083db3aca60647557eca View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-007p-9400000000-b307de32f8b8d1b130fa View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 92102 Kegg ID Not Available ChemSpider ID 83151 Wikipedia ID Not Available BioCyc ID Not Available

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