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CHEBI:147889 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Default Structure
ChEBI IDCHEBI:147889
ChEBI Name[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC30H53N3O24S
Net Charge0
Average Mass871.818
Monoisotopic Mass871.27397
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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4/a3-b1_a6-d1_b4-c1
InChIInChI=1S/C30H53N3O24S/c1-9(37)31-12(4-34)26(19(41)13(40)7-51-28-17(32-10(2)38)22(44)21(43)16(55-28)8-52-58(48,49)50)56-30-25(47)24(46)27(15(6-36)54-30)57-29-18(33-11(3)39)23(45)20(42)14(5-35)53-29/h12-30,34-36,40-47H,4-8H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,48,49,50)/t12-,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-/m0/s1
InChIKeyZYPOEZCWZXVCQE-VBQQMAJTSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:147889) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G12548MDGlyTouCan
G12548MDGlyGen