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CHEBI:148052 - N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChEBI IDCHEBI:148052
ChEBI NameN-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC56H96N4O39
Net Charge0
Average Mass1449.373
Monoisotopic Mass1448.56517
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[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](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
WURCSWURCS=2.0/5,8,7/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-5-2-3-4/a3-b1_a6-e1_b2-c1_b3-d1_e4-f1_f2-g1_f3-h1
InChIInChI=1S/C56H96N4O39/c1-14-30(72)40(82)42(84)53(87-14)98-48-46(96-51-27(58-17(4)68)37(79)33(75)22(8-62)89-51)35(77)24(10-64)91-55(48)94-44(20(7-61)57-16(3)67)32(74)21(71)13-86-50-29(60-19(6)70)39(81)45(26(12-66)93-50)95-56-49(99-54-43(85)41(83)31(73)15(2)88-54)47(36(78)25(11-65)92-56)97-52-28(59-18(5)69)38(80)34(76)23(9-63)90-52/h14-15,20-56,61-66,71-85H,7-13H2,1-6H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t14-,15-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-/m0/s1
InChIKeyOPYGWWHJYHRDPM-SQUIGWPRSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CHEBI:148052) is a oligosaccharide (CHEBI:50699)
Manual XrefsDatabases
G18950NMGlyTouCan
G18950NMGlyGen