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CHEBI:150128 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:150128
ChEBI Name[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H40N2O22S2
Net Charge0
Average Mass748.688
Monoisotopic Mass748.15141
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_4*OSO/3=O/3=O]/1-2-3/a3-b1_b4-c1
InChIInChI=1S/C22H40N2O22S2/c1-7(28)23-9(3-25)18(14(31)10(30)4-26)44-21-13(24-8(2)29)15(32)19(12(43-21)6-41-47(35,36)37)45-22-17(34)16(33)20(11(5-27)42-22)46-48(38,39)40/h9-22,25-27,30-34H,3-6H2,1-2H3,(H,23,28)(H,24,29)(H,35,36,37)(H,38,39,40)/t9-,10+,11+,12+,13+,14-,15+,16+,17+,18+,19+,20-,21-,22-/m0/s1
InChIKeyIQGGNICKXCHKBS-AZCJYTNDSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:150128) is a N-acyl-hexosamine (CHEBI:21656)
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