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CHEBI:146099 - (2S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:146099
ChEBI Name(2S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC57H95N3O45
Net Charge0
Average Mass1542.363
Monoisotopic Mass1541.52376
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@@H]2O)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]3O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/6,8,7/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1a_1-5]/1-2-3-4-2-5-2-6/a4-b1_b3-c2_b4-d1_d3-e1_e3-f1_f4-g1_g3-h1
InChIInChI=1S/C57H95N3O45/c1-13(70)58-26-33(80)41(98-53-39(86)47(32(79)20(8-65)94-53)103-52-37(84)34(81)29(76)17(5-62)93-52)22(10-67)96-50(26)102-46-31(78)19(7-64)95-54(38(46)85)101-44-27(59-14(2)71)51(92-18(6-63)30(44)77)100-43-23(11-68)97-55(99-42-21(9-66)91-49(88)36(83)35(42)82)40(87)48(43)105-57(56(89)90)3-15(72)25(60-24(74)12-69)45(104-57)28(75)16(73)4-61/h15-23,25-55,61-69,72-73,75-88H,3-12H2,1-2H3,(H,58,70)(H,59,71)(H,60,74)(H,89,90)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,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-,57-/m0/s1
InChIKeyMCKMDZHIRGTLSZ-NYOJRRMSSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146099) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
alpha-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
Gal(a1-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G00673KJGlyGen
G00673KJGlyTouCan