Showing metabocard for 3-Fucosyllactose (BMDB0002094)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:08 UTC
Update Date2020-04-22 15:09:44 UTC
BMDB IDBMDB0002094
Secondary Accession Numbers
  • BMDB02094
Metabolite Identification
Common Name3-Fucosyllactose
Description3-Fucosyllactose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review a small amount of articles have been published on 3-Fucosyllactose.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-O-FucosyllactoseMeSH
3'-FucosyllactoseHMDB, MeSH
O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-delta-galactopyranosyl-(1->4)]- D-glucoseHMDB
Chemical FormulaC18H32O15
Average Molecular Weight488.4377
Monoisotopic Molecular Weight488.174120354
IUPAC Name(2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name3-fucosyllactose
CAS Registry Number41312-47-4
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16?,17-,18-/m0/s1
InChI KeyAUNPEJDACLEKSC-ZAYDSPBTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-2.4ALOGPS
logP-5.4ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.21 m³·mol⁻¹ChemAxon
Polarizability46.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002094
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022842
KNApSAcK IDNot Available
Chemspider ID141824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161460
PDB IDNot Available
ChEBI ID90065
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available