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CHEBI:146844 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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:146844
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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
FormulaC37H62N2O28
Net Charge0
Average Mass982.889
Monoisotopic Mass982.34891
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
WURCSWURCS=2.0/5,5,4/[a2112h-1x_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-5/a6-b1_b3-c1_b4-e1_c3-d2
InChIInChI=1S/C37H62N2O28/c1-9-19(47)23(51)26(54)34(60-9)64-28-15(7-42)63-33(59-8-16-21(49)24(52)25(53)32(56)61-16)18(39-11(3)44)30(28)65-35-27(55)31(22(50)14(6-41)62-35)67-37(36(57)58)4-12(45)17(38-10(2)43)29(66-37)20(48)13(46)5-40/h9,12-35,40-42,45-56H,4-8H2,1-3H3,(H,38,43)(H,39,44)(H,57,58)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26-,27+,28+,29+,30+,31-,32?,33+,34-,35-,37-/m0/s1
InChIKeyAKKCXPYWCUAGQB-FWJSZJMESA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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:146844) 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->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(b1-3)[Fuc(a1-4)]GlcNAc(b1-6)GalSUBMITTER
Manual XrefsDatabases
G08485TOGlyTouCan
G08485TOGlyGen