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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:51 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041622
Secondary Accession Numbers
  • HMDB41622
Metabolite Identification
Common NameN-Acetylgalactosaminyl lactose
DescriptionN-Acetylgalactosaminyl lactose 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 N-Acetylgalactosaminyl lactose.
Structure
Thumb
Synonyms
ValueSource
alpha-D-GalNAc-(1->3)-beta-D-gal-(1->4)-beta-D-GLCChEBI
AlphaGalNAc(1->3)betagal(1->4)betaglcChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoseChEBI
WURCS=2.0/3,3,2/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5_2*ncc/3=o]/1-2-3/a4-b1_b3-C1ChEBI
a-D-GalNAc-(1->3)-b-D-gal-(1->4)-b-D-GLCGenerator
Α-D-galnac-(1->3)-β-D-gal-(1->4)-β-D-GLCGenerator
N-Acetyl-a-D-galactosaminyl-(1->3)-b-D-galactosyl-(1->4)-b-D-glucoseGenerator
N-Acetyl-α-D-galactosaminyl-(1->3)-β-D-galactosyl-(1->4)-β-D-glucoseGenerator
alpha-3-N-AcetylgalactosaminyllactoseHMDB
a-D-GalpNAc-(1->3)-b-D-galp-(1->4)-b-D-GLCPGenerator
Α-D-galpnac-(1->3)-β-D-galp-(1->4)-β-D-GLCPGenerator
Chemical FormulaC20H35NO16
Average Molecular Weight545.489
Monoisotopic Molecular Weight545.195584077
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameαGalNAc(1->3)βGal(1->4)βGlc
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
InChI Identifier
InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
InChI KeyCRTJRHPGCOAOQC-LXLNFFGNSA-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
  • N-acyl-alpha-hexosamine
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Organopnictogen compound
  • Primary alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
  • alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp (CHEBI:62336 )
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021784
KNApSAcK IDNot Available
Chemspider ID26332637
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53239702
PDB IDNot Available
ChEBI ID62336
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Urashima T, Saito T, Ohmisya K, Shimazaki K: Structural determination of three neutral oligosaccharides in bovine (Holstein-Friesian) colostrum, including the novel trisaccharide; GalNAc alpha 1-3Gal beta 1-4Glc. Biochim Biophys Acta. 1991 Jan 23;1073(1):225-9. [PubMed:1991141 ]