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CHEBI:152997 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5R)-6-[(2R,3S,4R,5R)-5-acetamido-6-[(3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI IDCHEBI:152997
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5R)-6-[(2R,3S,4R,5R)-5-acetamido-6-[(3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC84H138N6O62
Net Charge0
Average Mass2224.008
Monoisotopic Mass2222.78300
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O
WURCSWURCS=2.0/6,11,10/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1x_1-5][a2112h-1x_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-1-5-6-4-1-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f4-g2_h2-i1_i4-j1_j4-k2
InChIInChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,151-67(39)45(111)28(109)9-91)149-65-36(17-99)139-76(58(124)56(65)122)143-62-33(14-96)137-74(43(52(62)118)89-24(5)105)147-70-54(120)47(113)30(11-93)134-79(70)132-19-38-49(115)69(60(126)78(141-38)145-64-35(16-98)136-73(42(51(64)117)88-23(4)104)142-61-32(13-95)133-72(127)41(50(61)116)87-22(3)103)146-80-71(55(121)48(114)31(12-94)135-80)148-75-44(90-25(6)106)53(119)63(34(15-97)138-75)144-77-59(125)57(123)66(37(18-100)140-77)150-84(82(130)131)8-27(108)40(86-21(2)102)68(152-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,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+,57+,58+,59+,60-,61+,62+,63+,64+,65-,66-,67+,68+,69-,70-,71-,72?,73-,74?,75?,76?,77?,78-,79?,80?,83+,84+/m0/s1
InChIKeyZKJZQXNNIYHCMM-CQOSIDCESA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5R)-6-[(2R,3S,4R,5R)-5-acetamido-6-[(3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152997) is a polysaccharide (CHEBI:18154)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->4)-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->2)-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->4)-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->2)-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranoseSUBMITTER
NeuAc(a2-4)Gal(?1-4)GlcNAc(?1-2)Man(?1-3)[NeuAc(a2-4)Gal(?1-4)GlcNAc(?1-2)Man(?1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAcSUBMITTER
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