EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:155539 - N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
| Formula | C34H60N2O25 |
| Net Charge | 0 |
| Average Mass | 896.843 |
| Monoisotopic Mass | 896.34852 |
| SMILES | CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |
| WURCS | WURCS=2.0/4,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-2-3-4/a3-b1_b3-c1_b6-d1_d3-e1 |
| InChI | InChI=1S/C34H60N2O25/c1-9-18(44)23(49)25(51)32(55-9)60-29-17(36-11(3)42)31(56-15(7-40)21(29)47)54-8-16-22(48)30(61-33-26(52)24(50)20(46)14(6-39)57-33)27(53)34(58-16)59-28(19(45)13(43)5-38)12(4-37)35-10(2)41/h9,12-34,37-40,43-53H,4-8H2,1-3H3,(H,35,41)(H,36,42)/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 | ZPBKRMSOWVGPDF-YIXNYJPGSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CHEBI:155539) is a oligosaccharide (CHEBI:50699) |