3-β-D-galactosyl-sn-glycerol (CHEM042000)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:47:01 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042000
Identification
Common Name3-β-D-galactosyl-sn-glycerol
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-beta-D-Galactosyl-sn-glycerolChEBI
3-O-beta-D-Galactosyl-sn-glycerolChEBI
GalactosylglycerolChEBI
WURCS=2.0/2,2,1/[H2H][a2112h-1b_1-5]/1-2/a1-b1ChEBI
3-b-D-Galactosyl-sn-glycerolGenerator
3-Β-D-galactosyl-sn-glycerolGenerator
3-O-b-D-Galactosyl-sn-glycerolGenerator
3-O-Β-D-galactosyl-sn-glycerolGenerator
3-O-b-D-Galactopyranosyl-sn-glycerolGenerator
3-O-Β-D-galactopyranosyl-sn-glycerolGenerator
beta-D-Galactoside, 2,3-dihydroxypropyl OF isofloridosideMeSH
(R)-Isomer OF isofloridosideMeSH
(beta-D)-(R)-Isomer OF isofloridosideMeSH
(beta-D)-(S)-Isomer OF isofloridosideMeSH
3-O-Galactopyranosyl-sn-glycerolMeSH
Galactoside, 2,3-dihydroxypropyl OF isofloridosideMeSH
(2R)-Glyceryl-beta-D-galactopyranosideMeSH
(beta-D)-Isomer OF isofloridosideMeSH
3-O-GalactopyranosylglycerolMeSH
D-Glyceryl beta-galactopyranosideMeSH
alpha-GalactosylglycerolMeSH
IsofloridosideMeSH
Chemical FormulaC9H18O8
Average Molecular Mass254.234 g/mol
Monoisotopic Mass254.100 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name3-β-D-galactosyl-sn-glycerol
SMILESOC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1
InChI KeyNHJUPBDCSOGIKX-NTXXKDEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosylglycerols
Alternative Parents
Substituents
  • Glycosylglycerol
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility360 g/LALOGPS
logP-2.8ALOGPS
logP-3.6ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.93 m³·mol⁻¹ChemAxon
Polarizability24.31 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-2090000000-8a13e2818c52f1685be0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9230000000-7d983cd8e5a2db956339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9500000000-20e568bd104d80bf8a5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4490000000-68a81518262b98f9ffccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mu-7940000000-2a70626e1c3f53487b58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-263ab34781f30e4ba2f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0390000000-eeb61f13ce6373429218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9530000000-caee0578db41f8d047b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-66eeaad1c45d16391f48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-1690000000-8198e0d9b54e0889ea5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r0c-9430000000-12dd3c060d7e8ad406efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-393bf60f5c57a1c20727Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304157
FooDB IDFDB030467
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10263569
ChEBI ID15754
PubChem Compound IDNot Available
Kegg Compound IDC05401
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available