Showing metabocard for 3'-Ketolactose (BMDB0001030)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:40:06 UTC
Update Date2020-04-22 15:06:24 UTC
BMDB IDBMDB0001030
Secondary Accession Numbers
  • BMDB01030
Metabolite Identification
Common Name3'-Ketolactose
Description3'-Ketolactose belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. 3'-Ketolactose exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 3'-Ketolactose.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3'-dehydro-beta-D-Galactosyl-beta-D-glucopyranosideHMDB
3'-dehydro-beta-delta-Galactosyl-beta-delta-glucopyranosideHMDB
4-O-(beta-D-xylo-Hexopyranosyl-3-ulose)-D-glucopyranoseMeSH, HMDB
4-O-beta-D-xylo-Hexopyranos-3-ulos-1-yl-D-glucoseMeSH, HMDB
Chemical FormulaC12H20O11
Average Molecular Weight340.2806
Monoisotopic Molecular Weight340.100561482
IUPAC Name(2R,3S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-one
Traditional Name3-ketolactose
CAS Registry Number15990-62-2
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O
InChI Identifier
InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1
InChI KeyHKKHTABTHSUDBP-ILXILVFVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentDisaccharides
Alternative Parents
Substituents
  • Disaccharide
  • Oxane
  • Hemiacetal
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.5ALOGPS
logP-4.1ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)10.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.57 m³·mol⁻¹ChemAxon
Polarizability30.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001030
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022379
KNApSAcK IDNot Available
Chemspider ID389539
KEGG Compound IDC05403
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440659
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available