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CHEBI:168748 - N-Acetyl-b-neuraminic acid

ChEBI IDCHEBI:168748
ChEBI NameN-Acetyl-b-neuraminic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H31N4O16P
Net Charge0
Average Mass614.454
Monoisotopic Mass614.14727
SMILESCC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)
InChIKeyTXCIAUNLDRJGJZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
N-Acetyl-b-neuraminic acid (CHEBI:168748) is a pyrimidine nucleotide-sugar (CHEBI:61109)
IUPAC Name 
5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Manual XrefsDatabases
310ChemSpider
HMDB0062695HMDB