EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:146590 - [(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-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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](COS(=O)(=O)O)[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][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4-2/a3-b1_a6-d1_b2-c1_d4-e1 |
| InChI | InChI=1S/C34H60N2O28S/c1-9-18(43)23(48)26(51)32(58-9)64-30-25(50)21(46)15(6-39)60-34(30)62-28(12(4-37)35-10(2)40)19(44)13(42)7-56-31-17(36-11(3)41)22(47)29(16(61-31)8-57-65(53,54)55)63-33-27(52)24(49)20(45)14(5-38)59-33/h9,12-34,37-39,42-52H,4-8H2,1-3H3,(H,35,40)(H,36,41)(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 | YGLWQYOJRVPLGS-BYRCWZQMSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| [(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-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:146590) is a N-acyl-hexosamine (CHEBI:21656) |