Record Information
Version1.0
Creation date2010-04-08 22:14:38 UTC
Update date2015-10-09 22:29:41 UTC
Primary IDFDB019860
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetyllactosamine
DescriptionN-Acetyllactosamine belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetyllactosamine is a moderately basic compound (based on its pKa).
CAS Number32181-59-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility92.4 g/LALOGPS
logP-2.3ALOGPS
logP-4.2ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)5.52ChemAxon
pKa (Strongest Basic)1.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area201.89 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity79.96 m³·mol⁻¹ChemAxon
Polarizability36.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC28H50N2O22
IUPAC nameN-(3,5,6-trihydroxy-1-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)ethanimidic acid; N-[2,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid
InChI IdentifierInChI=1S/2C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14;1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18);2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)
InChI KeyDWPBOAJUXRQZDI-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NC(C=O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
Average Molecular Weight766.6968
Monoisotopic Molecular Weight766.285521294
Classification
Description Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Acylaminosugar
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Aldehyde
  • Primary alcohol
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider ID388404
ChEMBL IDCHEMBL457432
KEGG Compound IDC00611
Pubchem Compound ID439271
Pubchem Substance IDNot Available
ChEBI ID16153
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01542
CRC / DFC (Dictionary of Food Compounds) IDMDN62-B:MDN63-C
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
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference