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CHEBI:149064 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:149064
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC31H52N2O23
Net Charge0
Average Mass820.748
Monoisotopic Mass820.29609
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](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]1O
WURCSWURCS=2.0/4,4,3/[a1221m-1x_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_b4-c1_c3-d2
InChIInChI=1S/C31H52N2O23/c1-8-17(41)25(21(45)27(47)50-8)54-28-16(33-10(3)38)20(44)23(14(7-36)52-28)53-29-22(46)26(19(43)13(6-35)51-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1
InChIKeyXGCZYTQRCOXFAY-KRAHZTDDSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:149064) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-6-deoxy-L-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-3)FucSUBMITTER
Manual XrefsDatabases
G30868KJGlyTouCan
G30868KJGlyGen