CHEBI:190875 - 3-Sialyl-N-acetyllactosamine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-Sialyl-N-acetyllactosamine
ChEBI ID CHEBI:190875
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H42N2O19
Net Charge 0
Average Mass 674.606
Monoisotopic Mass 674.23818
InChI InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22?,23-,25+/m0/s1
InChIKey HUNVSYPDCXFGLB-KROWHOKKSA-N
SMILES O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)NC(=O)C)[C@@]3(O[C@]([C@H](NC(=O)C)[C@@H](O)C3)([C@H](O)[C@H](O)CO)[H])C(O)=O
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing 3-Sialyl-N-acetyllactosamine (CHEBI:190875) is a neuraminic acids (CHEBI:25508)
IUPAC Name
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Manual Xrefs Databases
17216382 ChemSpider
HMDB0006581 HMDB
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