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CHEBI:155715 - [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
| Formula | C34H60N2O28S |
| Net Charge | 0 |
| Average Mass | 976.907 |
| Monoisotopic Mass | 976.30533 |
| 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@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/5,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a3-b1_a6-d1_b2-c1_d4-e1 |
| InChI | InChI=1S/C34H60N2O28S/c1-9-18(44)23(49)25(51)32(57-9)63-30-24(50)20(46)14(5-38)59-34(30)61-27(12(4-37)35-10(2)41)19(45)13(43)8-56-31-17(36-11(3)42)22(48)28(16(7-40)60-31)62-33-26(52)29(64-65(53,54)55)21(47)15(6-39)58-33/h9,12-34,37-40,43-52H,4-8H2,1-3H3,(H,35,41)(H,36,42)(H,53,54,55)/t9-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34-/m0/s1 |
| InChIKey | SJUZNEQFQFNFIU-CFTNVFGBSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CHEBI:155715) is a N-acyl-hexosamine (CHEBI:21656) |