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CHEBI:151609 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-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
| Formula | C33H57N3O27S |
| Net Charge | 0 |
| Average Mass | 959.880 |
| Monoisotopic Mass | 959.29001 |
| SMILES | CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[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](CO)NC(C)=O)O[C@H](COS(=O)(=O)O)[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-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4/a3-b1_a6-d1_b3-c2 |
| InChI | InChI=1S/C33H57N3O27S/c1-10(40)34-13(5-37)27(22(47)16(45)8-57-30-20(36-12(3)42)25(50)23(48)18(60-30)9-58-64(54,55)56)61-31-26(51)29(24(49)17(7-39)59-31)63-33(32(52)53)4-14(43)19(35-11(2)41)28(62-33)21(46)15(44)6-38/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 | NVOCJFIKGPTGRE-MFWAWNLTSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-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:151609) is a neuraminic acids (CHEBI:25508) |