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CHEBI:148848 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
| Formula | C33H57N3O24 |
| Net Charge | 0 |
| Average Mass | 879.816 |
| Monoisotopic Mass | 879.33320 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@@H]2[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](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
| WURCS | WURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O]/1-2-3-4/a3-b1_b3-c2_b4-d1 |
| InChI | InChI=1S/C33H57N3O24/c1-10(42)34-13(5-37)26(21(48)15(46)6-38)57-31-25(52)29(27(18(9-41)56-31)58-30-20(36-12(3)44)24(51)23(50)17(8-40)55-30)60-33(32(53)54)4-14(45)19(35-11(2)43)28(59-33)22(49)16(47)7-39/h13-31,37-41,45-52H,4-9H2,1-3H3,(H,34,42)(H,35,43)(H,36,44)(H,53,54)/t13-,14-,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,33-/m0/s1 |
| InChIKey | YYMONVVGQUJSIH-LFRQXRJVSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148848) is a neuraminic acids (CHEBI:25508) |