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CHEBI:151647 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151647
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC57H95N3O43
Net Charge0
Average Mass1510.365
Monoisotopic Mass1509.53393
SMILESCC(=O)N[C@@H]1[C@@H](OC2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
WURCSWURCS=2.0/7,8,7/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1x_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5][a1122h-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5-6-6-7/a3-b1_a6-h2_b2-c1_b4-d1_d4-e1_e4-f1_e6-g1
InChIInChI=1S/C57H95N3O43/c1-13-28(71)34(77)39(82)52(91-13)102-48-42(85)44(22(10-65)96-55(48)101-46-27(60-16(4)68)49(86)92-23(32(46)75)12-90-57(56(87)88)5-17(69)25(58-14(2)66)47(103-57)29(72)18(70)6-61)98-50-26(59-15(3)67)33(76)43(21(9-64)95-50)99-54-41(84)37(80)45(100-53-40(83)36(79)31(74)20(8-63)94-53)24(97-54)11-89-51-38(81)35(78)30(73)19(7-62)93-51/h13,17-55,61-65,69-86H,5-12H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,87,88)/t13-,17-,18+,19+,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?,57+/m0/s1
InChIKeyQUPKVSQQDRJWKY-XDASDHKMSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151647) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
alpha-D-manno-hexopyranosyl-(1->4)-[alpha-D-manno-hexopyranosyl-(1->6)]-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranoseSUBMITTER
Man(a1-4)[Man(a1-6)]Glc(a1-4)GlcNAc(b1-4)[Fuc(a1-2)]Gal(?1-3)[NeuAc(a2-6)]a-GalNAcSUBMITTER
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