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Showing Compound 3-Fucosyllactose (FDB022842)

Record Information
Version1.0
Creation date2011-09-21 00:20:26 UTC
Update date2015-07-21 06:57:23 UTC
Primary IDFDB022842
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Fucosyllactose
Description3-Fucosyllactose is a milk oligosaccharide isolated in 1958 (PMID: 13546862), and that was also isolated for the first time from the urine of a blood group O, nonsecretor, woman during pregnancy and lactation in 1977 (PMID: 838696) Is resistant to enzymic hydrolysis in the gastrointestinal tract of the infant; it is postulated that they reach the large intestine where they serve as substrates for bacterial metabolism. (PMID 10837303) [HMDB]
CAS Number41312-47-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility398 g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H32O15
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
InChI IdentifierInChI=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
Isomeric SMILESC[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
Average Molecular Weight488.4377
Monoisotopic Molecular Weight488.174120354
Classification
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
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Fucosyllactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4243900000-7647bb360437419097baSpectrum
Predicted GC-MS3-Fucosyllactose, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02ti-5403319000-0e9d5234e221b591faa7Spectrum
Predicted GC-MS3-Fucosyllactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01zc-0907600000-a364f2ba84ad657b5b1e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gi-0904000000-2cef226a5156ef0141482017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-1901000000-770eef91ec16245603e52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02bu-1625900000-4d6e41a21675e94d3f742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-2914100000-dca6ba890362ffa0e4a02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-2911000000-625c13af5e2bd1f488022017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0001900000-d01a318d75d7a18da6162021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9307700000-2375dd6556d1d49d2fc12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9221000000-3f856f869430faaefd452021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0003900000-06a7e58b5c15b31d57952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0409200000-1cc58e649b613c2b2c1a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9211100000-8722f3f8425531e5002a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID141824
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID161460
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02094
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference