Record Information
Version1.0
Creation date2011-09-21 00:39:32 UTC
Update date2015-07-21 06:57:59 UTC
Primary IDFDB024079
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGalactosylglycerol
DescriptionGalactosylglycerol is an intermediate in galactose and glycerolipid metabolism (KEGG: C05401). In galactose metabolism, galactosylglycerol is reversibly produced from D-galactose and glycerol by the enzyme alpha-galactosidase [EC:3.2.1.22]. It is also the first to last step in the synthesis of glycerol and is converted from 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol. It is then converted to glycerol via the enzyme beta-galactosidase [EC:3.2.1.23]. [HMDB]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2R,3R,4S,5R,6R)-2-[(2R)-2,3-Dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triolHMDB
3-b-D-Galactosyl-sn-glycerolHMDB
3-beta-D-Galactosyl-sn-glycerolHMDB
3-beta-delta-Galactosyl-sn-glycerolHMDB
Azepan-2-oneHMDB
(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triolhmdb
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
Polarizability24.27 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O8
IUPAC name(2R,3R,4S,5R,6R)-2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
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-VGPGGAHRSA-N
Isomeric SMILESOCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Average Molecular Weight254.2344
Monoisotopic Molecular Weight254.100167552
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pc-8950000000-2ab0ad026160a115d34aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positivesplash10-00di-1120229000-fb00db4830a4b4ea861fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-2290000000-2a5149feb24795c7b79dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9230000000-2a96dc687f7a244ae29aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9500000000-ec5346c07e7023876c0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5690000000-6778794a074e42e6e8fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0itc-7930000000-60a6b3e596cefbf15555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9300000000-67ad70b9f13e121d5e0cView in MoNA
ChemSpider ID570889
ChEMBL IDNot Available
KEGG Compound IDC05401
Pubchem Compound ID656504
Pubchem Substance IDNot Available
ChEBI ID15754
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06790
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Alpha-galactosidase AGLAP06280
Pancreatic lipase-related protein 2PNLIPRP2P54317
Lactase-phlorizin hydrolaseLCTP09848
Beta-galactosidaseGLB1P16278
Glycophorin-BGYPBP06028
Pathways
NameSMPDB LinkKEGG Link
Galactose MetabolismSMP00043 map00052
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference