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CHEBI:149413 - (2S,4S,5R,6R)-5-Acetamido-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:149413
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC31H52N2O24
Net Charge0
Average Mass836.747
Monoisotopic Mass836.29100
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2C[C@](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_c4-d1
InChIInChI=1S/C31H52N2O24/c1-8(38)32-15-11(52-28-16(33-9(2)39)20(44)18(42)12(5-35)53-28)3-31(30(49)50,56-25(15)17(41)10(40)4-34)57-26-19(43)13(6-36)54-29(23(26)47)55-24-14(7-37)51-27(48)22(46)21(24)45/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25-,26+,27-,28-,29+,31+/m1/s1
InChIKeyQMVBYOGKIXQZFY-QQRAHAMXSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:149413) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
GalNAc(b1-4)NeuAc(a2-3)Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G34152JGGlyGen
G34152JGGlyTouCan