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CHEBI:146713 - [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

ChEBI IDCHEBI:146713
ChEBI Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC28H50N2O24S
Net Charge0
Average Mass830.765
Monoisotopic Mass830.24742
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4/a3-b1_a6-c1_c4-d1
InChIInChI=1S/C28H50N2O24S/c1-8(35)29-10(3-31)23(52-27-21(43)20(42)17(39)12(4-32)49-27)16(38)11(37)7-48-26-15(30-9(2)36)19(41)24(14(6-34)51-26)53-28-22(44)25(54-55(45,46)47)18(40)13(5-33)50-28/h10-28,31-34,37-44H,3-7H2,1-2H3,(H,29,35)(H,30,36)(H,45,46,47)/t10-,11+,12+,13+,14+,15+,16-,17-,18-,19+,20-,21+,22+,23+,24+,25-,26+,27-,28-/m0/s1
InChIKeyWOOAEOWPYHXECH-ANMIQMMCSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CHEBI:146713) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G04450CGGlyTouCan
G04450CGGlyGen