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CHEBI:146031 - PubChem CID 91849816

ChEBI IDCHEBI:146031
ChEBI NamePubChem CID 91849816
Stars
DefinitionA polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc.
Last Modified10 February 2020
SubmitterGareth Owen
DownloadsMolfile
FormulaC129H211N9O97S
Net Charge0
Average Mass3472.140
Monoisotopic Mass3470.15754
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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[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]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[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]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O
WURCSWURCS=2.0/8,17,16/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-6-2-7-4-2-5-6-2-5-6-8/a4-b1_a6-q1_b4-c1_c3-d1_c6-j1_d2-e1_d4-h1_e4-f1_f3-g2_h4-i1_j2-k1_j6-n1_k4-l1_l3-m2_n4-o1_o3-p2
InChIInChI=1S/C129H211N9O97S/c1-30-68(167)84(183)86(185)116(205-30)203-29-58-99(78(177)62(110(192)206-58)133-34(5)155)220-113-65(136-37(8)158)81(180)94(51(22-147)213-113)221-117-88(187)103(226-123-109(87(186)98(55(26-151)216-123)219-112-64(135-36(7)157)80(179)97(52(23-148)212-112)225-121-92(191)107(235-236(199,200)201)76(175)49(20-145)210-121)228-115-67(138-39(10)160)83(182)96(54(25-150)215-115)224-120-91(190)106(75(174)48(19-144)209-120)234-129(126(197)198)13-42(163)61(132-33(4)154)102(231-129)71(170)45(166)16-141)77(176)57(217-117)28-204-122-108(227-114-66(137-38(9)159)82(181)95(53(24-149)214-114)223-119-90(189)105(74(173)47(18-143)208-119)233-128(125(195)196)12-41(162)60(131-32(3)153)101(230-128)70(169)44(165)15-140)85(184)72(171)56(218-122)27-202-111-63(134-35(6)156)79(178)93(50(21-146)211-111)222-118-89(188)104(73(172)46(17-142)207-118)232-127(124(193)194)11-40(161)59(130-31(2)152)100(229-127)69(168)43(164)14-139/h30,40-123,139-151,161-192H,11-29H2,1-10H3,(H,130,152)(H,131,153)(H,132,154)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H,137,159)(H,138,160)(H,193,194)(H,195,196)(H,197,198)(H,199,200,201)/t30-,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+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,107-,108-,109-,110?,111+,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,123+,127-,128-,129-/m0/s1
InChIKeyPSCOEYAOCFXVET-ZTMWQKPXSA-N
ChEBI Ontology
Outgoing Relation(s)
PubChem CID 91849816 (CHEBI:146031) is a N-acetylneuraminic acids (CHEBI:21622)
PubChem CID 91849816 (CHEBI:146031) is a polysaccharide (CHEBI:18154)
PubChem CID 91849816 (CHEBI:146031) is a polysaccharide sulfate (CHEBI:37944)
IUPAC Names 
NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc
5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→2)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→6)]-α-D-mannopyranosyl-(1→6)-[3-O-sulfo-β-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-O-[(2S,3R,4R,5S,6R)-3-acetamido-5-{[3-O-(5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl)-β-D-galactopyranosyl]oxy}-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-α-D-mannopyranosyl-(1→3)]-β-D-mannopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-[6-deoxy-α-L-galactopyranosyl-(1→6)]-2-acetamido-2-deoxy-D-glucopyranose
Synonym  Source
5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranosylonic acid-(2→3)-β-D-galacto-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→2)-[3-O-sulfo-β-D-galacto-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→4)]-α-D-manno-hexopyranosyl-(1→3)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranosylonic acid-(2→3)-β-D-galacto-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→2)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranosylonic acid-(2→3)-β-D-galacto-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→6)]-α-D-manno-hexopyranosyl-(1→6)]-β-D-manno-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→4)-[6-deoxy-α-L-galacto-hexopyranosyl-(1→6)]-2-acetamido-2-deoxy-D-gluco-hexopyranoseIUPAC
Manual XrefsDatabases
G00231WLGlyTouCan
G00231WLGlyGen