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Showing Compound beta-D-Galactose (FDB021788)

Record Information
Version1.0
Creation date2011-04-08 16:00:58 UTC
Update date2020-09-17 15:41:18 UTC
Primary IDFDB021788
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-D-Galactose
DescriptionBeta-D-Galactose, also known as beta-D-gal or gal-beta, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Beta-D-Galactose is an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-D-Galactose exists in all living species, ranging from bacteria to humans. Outside of the human body, Beta-D-Galactose is found, on average, in the highest concentration within milk (cow). Beta-D-Galactose has also been detected, but not quantified in, several different foods, such as cinnamons, chayotes, arctic blackberries, oyster mushrooms, and oval-leaf huckleberries. This could make Beta-D-galactose a potential biomarker for the consumption of these foods. A D-galactopyranose having beta-configuration at the anomeric centre.
CAS Number7296-64-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
beta-D-GalChEBI
Gal-betaChEBI
b-D-GalGenerator
β-D-GalGenerator
b-D-GalactoseGenerator
β-D-GalactoseGenerator
Gal-bGenerator
Gal-βGenerator
b-GalactoseHMDB
beta D-GalactoseHMDB
beta-D-GalactopyranoseHMDB
beta-D-GalactosideHMDB
beta-GalactoseHMDB
D-GalactoseHMDB
β-D-GalactopyranoseHMDB
beta-D-GalactoseHMDB
β-GalactoseHMDB
beta-D-GalactosidesHMDB
beta-delta-GalactosideHMDB
beta-delta-GalactosidesHMDB
delta-GalactoseHMDB
β-D-galGenerator
β-D-galactoseGenerator
Predicted Properties
PropertyValueSource
Water Solubility782 g/LALOGPS
logP-2.6ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O6
IUPAC name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
InChI IdentifierInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChI KeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
Classification
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-D-Galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0np0-9700000000-e8d638dc817e46b97d7bSpectrum
Predicted GC-MSbeta-D-Galactose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-6122690000-eaf6f7adf34ccd0c667bSpectrum
Predicted GC-MSbeta-D-Galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0019-3900000000-3b00dcca100b6e3bb2282012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9000000000-867bfd833e01f30337472012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-066r-9000000000-65a7d765a9429db38b1f2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0ab9-9000000000-524ca56240af3dffbacb2020-07-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-b0bc47623e7b2ca31c022016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ea-3900000000-648e1637af29cf2a35182016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9200000000-9e6f46a1cbf52d6e347a2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-a4ec4f0b1e29e360a9522016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-6900000000-7b3ea9c64ecc8d4ac8672016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-ec2bf4918640a0a363982016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-2448926b508622464fe72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-8900000000-4c073cb93b78120113e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-ece70093ab5d3c331ac42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01qa-0900000000-04ceb34d441ff6a757632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9400000000-a8f1ceab155611f949c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-9000000000-358f68fc2b7a72c275462021-09-22View Spectrum
NMRNot Available
ChemSpider ID388476
ChEMBL IDCHEMBL300520
KEGG Compound IDC00962
Pubchem Compound ID439353
Pubchem Substance IDNot Available
ChEBI ID27667
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03449
CRC / DFC (Dictionary of Food Compounds) IDGZN85-U:GZN55-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID33945
KNApSAcK IDNot Available
HET IDGAL
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDGalactose
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
Lactase-phlorizin hydrolaseLCTP09848
Beta-galactosidaseGLB1P16278
N-acetylgalactosamine kinaseGALK2Q01415
GalactokinaseGALK1P51570
GalactocerebrosidaseGALCP54803
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference