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CHEBI:150970 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
| Formula | C39H67N3O28 |
| Net Charge | 0 |
| Average Mass | 1025.958 |
| Monoisotopic Mass | 1025.39111 |
| 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](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |
| WURCS | WURCS=2.0/5,5,4/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a3-b1_a6-e2_b3-c1_b4-d1 |
| InChI | InChI=1S/C39H67N3O28/c1-11-23(53)27(57)29(59)36(64-11)69-34-22(42-14(4)49)35(66-20(9-46)32(34)68-37-30(60)28(58)26(56)19(8-45)65-37)67-31(15(6-43)40-12(2)47)25(55)18(52)10-63-39(38(61)62)5-16(50)21(41-13(3)48)33(70-39)24(54)17(51)7-44/h11,15-37,43-46,50-60H,5-10H2,1-4H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t11-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,39+/m0/s1 |
| InChIKey | OOZRSFCFSZHPHR-RBVNQZKWSA-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-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150970) is a neuraminic acids (CHEBI:25508) |