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CHEBI:154213 - [(2R,3S,4R,5S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,6-trihydroxyhexyl] hydrogen sulfate

ChEBI IDCHEBI:154213
ChEBI Name[(2R,3S,4R,5S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,6-trihydroxyhexyl] hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC28H50N2O27S2
Net Charge0
Average Mass910.829
Monoisotopic Mass910.20424
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/3,4,3/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-2/a4-b1_b3-c1_c4-d1
InChIInChI=1S/C28H50N2O27S2/c1-8(34)29-10(3-31)16(37)23(11(36)6-50-58(44,45)46)55-28-22(43)25(18(39)13(5-33)53-28)57-26-15(30-9(2)35)19(40)24(14(54-26)7-51-59(47,48)49)56-27-21(42)20(41)17(38)12(4-32)52-27/h10-28,31-33,36-43H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)(H,47,48,49)/t10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,28-/m0/s1
InChIKeyJDBBQRYYLWTOAY-ITKYWCSTSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,6-trihydroxyhexyl] hydrogen sulfate (CHEBI:154213) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G79215KXGlyTouCan
G79215KXGlyGen