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CHEBI:147887 - [(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

ChEBI IDCHEBI:147887
ChEBI Name[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H38N2O19S
Net Charge0
Average Mass666.608
Monoisotopic Mass666.17895
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3/a3-b1_a6-c1
InChIInChI=1S/C22H38N2O19S/c1-6(27)23-11-16(32)13(29)8(3-25)40-21(11)38-5-10-15(31)18(12(20(34)39-10)24-7(2)28)42-22-17(33)19(43-44(35,36)37)14(30)9(4-26)41-22/h8-22,25-26,29-34H,3-5H2,1-2H3,(H,23,27)(H,24,28)(H,35,36,37)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20?,21-,22+/m1/s1
InChIKeyQTYHQOYPNTYEHS-IDSPOEKASA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CHEBI:147887) is a amino sugar (CHEBI:28963)
Synonyms  Source
3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galacto-hexopyranoseSUBMITTER
Gal3S(b1-3)[GlcNAc(b1-6)]GalNAcSUBMITTER
Manual XrefsDatabases
G12541EYGlyTouCan
G12541EYGlyGen