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CHEBI:154482 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
| Formula | C33H57N3O27S |
| Net Charge | 0 |
| Average Mass | 959.880 |
| Monoisotopic Mass | 959.29001 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)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)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a6-d2_b4-c1 |
| InChI | InChI=1S/C33H57N3O27S/c1-10(40)34-13(5-37)27(22(47)16(45)8-57-33(32(52)53)4-14(43)19(35-11(2)41)29(63-33)21(46)15(44)6-38)61-30-20(36-12(3)42)24(49)28(17(7-39)59-30)62-31-26(51)25(50)23(48)18(60-31)9-58-64(54,55)56/h13-31,37-39,43-51H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)(H,54,55,56)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27+,28+,29+,30-,31-,33+/m0/s1 |
| InChIKey | WYOSKBTVNCJLKX-AJDIOHCKSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154482) is a neuraminic acids (CHEBI:25508) |