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CHEBI:153891 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:153891
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H42N2O22S
Net Charge0
Average Mass754.670
Monoisotopic Mass754.19499
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,3,2/[a2112h-1x_1-5_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/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-21(13)15(34)10(33)4-28)44-6-12-16(35)20(14(22(38)45-12)27-8(2)31)47-23-18(37)17(36)19(11(5-29)46-23)49-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22?,23-,25+/m0/s1
InChIKeyBMJCXXVWISVRTF-AIWYBCGBSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:153891) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
4-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-D-galacto-hexopyranoseSUBMITTER
Gal4S(b1-3)[NeuAc(a2-6)]GalNAcSUBMITTER
Manual XrefsDatabases
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