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CHEBI:53611 - O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine

ChEBI IDCHEBI:53611
ChEBI NameO-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine
Stars
ASCII NameO-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine
DefinitionA non-proteinogenic L-α-amino acid that is N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosamine linked via an α glycosidic bond to the O at position 3 of L-threonine.
Last Modified17 April 2025
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H39N3O16
Net Charge0
Average Mass613.570
Monoisotopic Mass613.23303
SMILES[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](OC(C)[C@H](N)C(=O)O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1
InChIKeyZHUSSJABBZXUFL-ZVYXXJCASA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
tumour antigen  An antigenic substance produced in tumour cells, which triggers an immune response in the host.
ChEBI Ontology
Outgoing Relation(s)
O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine (CHEBI:53611) is a O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-threonine (CHEBI:234086)
O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine (CHEBI:53611) is a L-threonine derivative (CHEBI:84189)
O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine (CHEBI:53611) is a non-proteinogenic L-α-amino acid (CHEBI:83822)
Incoming Relation(s)
O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine residue (CHEBI:53607) is substituent group from O-[N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosaminyl]-L-threonine (CHEBI:53611)
IUPAC Name 
O-[(5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-nonulopyranosylonic acid)-(2→6)-2-acetamido-2-deoxy-α-D-galactopyranosyl]-L-threonine
Synonym  Source
NeuAc(α→6)GalNAc(α1→O)ThrJCBN
Citations