Record Information
Version1.0
Creation date2011-09-21 00:16:36 UTC
Update date2020-04-21 18:02:15 UTC
Primary IDFDB022595
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Keto-b-D-galactose
Description3-Keto-b-D-galactose is an intermediate in Galactose metabolism, N-Glycan degradation, Glycosaminoglycan degradation, glycerolipid metabolism, Sphingolipid metabolism, Glycosphingolipid biosynthesis - ganglioseries and Glycan structures - degradation through the enzyme galactosidase, beta 1 [EC:3.2.1.23], and an intermediate of Fructose and mannose metabolism, Galactose metabolism, Ascorbate and aldarate metabolism, Bile acid biosynthesis, Glycine, serine and threonine metabolism, Lysine degradation, Bisphenol A degradation, Nucleotide sugars metabolism, Linoleic acid metabolism, Tetrachloroethene degradation, and Butanoate metabolism through th enzyme retinol dehydrogenase 13 (all-trans/9-cis) [EC:1.1.1.-] (KEGG) [HMDB]. 3-Keto-b-D-galactose is found in many foods, some of which are ginkgo nuts, cloud ear fungus, alaska wild rhubarb, and sea-buckthornberry.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3-Dehydro-beta-D-galactoseHMDB
3-Dehydro-beta-delta-galactoseHMDB
3-Keto-beta-D-galactoseHMDB
3-Keto-beta-delta-galactoseHMDB
3-Keto-β-D-galactoseHMDB
3-Keto-b-D-galactoseGenerator
3-dehydro-beta-D-galactosehmdb
3-dehydro-beta-delta-galactosehmdb
3-keto-beta-D-galactosehmdb
3-keto-beta-delta-galactosehmdb
3-keto-β-D-galactoseGenerator
Predicted Properties
PropertyValueSource
Water Solubility608 g/LALOGPS
logP-2.2ALOGPS
logP-2.3ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)10.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.16 m³·mol⁻¹ChemAxon
Polarizability15.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O6
IUPAC name(2R,3S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-one
InChI IdentifierInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1
InChI KeyAPIQNBNBIICCON-FKMSRSAHSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O
Average Molecular Weight178.14
Monoisotopic Molecular Weight178.047738052
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
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Keto-b-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vo-9700000000-5bd6f8b594746e3081c8Spectrum
Predicted GC-MS3-Keto-b-D-galactose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-8447900000-430389c6abb7113b765cSpectrum
Predicted GC-MS3-Keto-b-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Keto-b-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0900000000-f8d6aef23c19c3996e24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fu-1900000000-4b38a750256c6aafff36Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d052dbd4d55964a4a5bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-2b8ae9410da9cf02990bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-6900000000-f1774284b5476eaf6ae3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e86677e12537324433dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-0900000000-bc66c7b1b3e17dbf4540Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07bf-9300000000-36e54e76b8f3d18ce8d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06xw-9000000000-df8161e765aab4c12c32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-0fc39471eb60b11e60f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9800000000-f135eef10997740db0cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-f2ccc44f676b185e1a59Spectrum
NMRNot Available
ChemSpider ID389534
ChEMBL IDNot Available
KEGG Compound IDC05394
Pubchem Compound ID440653
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01385
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
Lactase-phlorizin hydrolaseLCTP09848
Beta-galactosidaseGLB1P16278
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference