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CHEBI:152600 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152600
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H44N2O22S
Net Charge0
Average Mass756.686
Monoisotopic Mass756.21064
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1b_1-5_4*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2
InChIInChI=1S/C25H44N2O22S/c1-8(31)26-10(4-28)20(47-23-19(39)18(38)21(14(6-30)46-23)49-50(42,43)44)17(37)13(35)7-45-25(24(40)41)3-11(33)15(27-9(2)32)22(48-25)16(36)12(34)5-29/h10-23,28-30,33-39H,3-7H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)(H,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25+/m0/s1
InChIKeyYJWGYWHDRWZUSF-NQUVNRMNSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152600) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G65447BWGlyGen
G65447BWGlyTouCan