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CHEBI:150783 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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:150783
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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
FormulaC45H75N3O33
Net Charge0
Average Mass1186.083
Monoisotopic Mass1185.42828
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[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)OC(O)[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]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/5,6,5/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5/a3-b1_a6-f2_b3-c1_c3-d1_c4-e1
InChIInChI=1S/C45H75N3O33/c1-11-24(58)29(63)31(65)41(72-11)79-37-23(48-14(4)55)40(76-19(9-52)34(37)77-42-32(66)30(64)26(60)17(7-50)74-42)80-38-27(61)18(8-51)75-43(33(38)67)78-35-22(47-13(3)54)39(68)73-20(28(35)62)10-71-45(44(69)70)5-15(56)21(46-12(2)53)36(81-45)25(59)16(57)6-49/h11,15-43,49-52,56-68H,5-10H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H,69,70)/t11-,15-,16+,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-,45+/m0/s1
InChIKeyWZVXSMYWZUQNNW-RGTPSJJWSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150783) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
6-deoxy-alpha-L-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)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-D-galacto-hexopyranoseSUBMITTER
Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-3)Gal(b1-3)[NeuAc(a2-6)]GalNAcSUBMITTER
Manual XrefsDatabases
G42993UGGlyTouCan
G42993UGGlyGen