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CHEBI:152672 - [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
| Formula | C36H63N3O29S |
| Net Charge | 0 |
| Average Mass | 1033.959 |
| Monoisotopic Mass | 1033.32679 |
| 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]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[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 |
| WURCS | WURCS=2.0/4,5,4/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2112h-1b_1-5]/1-2-3-2-4/a3-b1_a6-d1_b3-c1_d4-e1 |
| InChI | InChI=1S/C36H63N3O29S/c1-10(44)37-13(4-40)30(66-34-20(39-12(3)46)32(24(51)16(6-42)62-34)68-36-29(56)27(54)23(50)18(65-36)9-61-69(57,58)59)21(48)14(47)8-60-33-19(38-11(2)45)25(52)31(17(7-43)64-33)67-35-28(55)26(53)22(49)15(5-41)63-35/h13-36,40-43,47-56H,4-9H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58,59)/t13-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-/m0/s1 |
| InChIKey | HKHDVYOUQHPUQJ-MZBLSOPZSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:152672) is a N-acyl-hexosamine (CHEBI:21656) |