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CHEBI:146042 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-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:146042
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-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
FormulaC44H72N4O32
Net Charge0
Average Mass1169.056
Monoisotopic Mass1168.41297
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[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=2.0/3,5,4/[a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-1-3/a3-b1_a6-e2_b3-c2_b4-d1
InChIInChI=1S/C44H72N4O32/c1-12(53)45-23-16(57)5-43(41(68)69,78-35(23)27(61)18(59)7-49)72-11-22-30(64)34(26(38(67)73-22)48-15(4)56)77-40-32(66)37(33(21(10-52)75-40)76-39-25(47-14(3)55)31(65)29(63)20(9-51)74-39)80-44(42(70)71)6-17(58)24(46-13(2)54)36(79-44)28(62)19(60)8-50/h16-40,49-52,57-67H,5-11H2,1-4H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,68,69)(H,70,71)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40-,43+,44-/m0/s1
InChIKeyZGRPIJOCUMDSED-QTIXWKJKSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-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:146042) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-[2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)]-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-beta-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)[GalNAc(b1-4)]Gal(b1-3)[NeuAc(a2-6)]b-GalNAcSUBMITTER
Manual XrefsDatabases
G00063MOGlyGen
G00063MOGlyTouCan