EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:150954 - (2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(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-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
| Formula | C33H57N3O25 |
| Net Charge | 0 |
| Average Mass | 895.815 |
| Monoisotopic Mass | 895.32811 |
| 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(=O)CO)[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 |
| WURCS | WURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a3-b1_a6-d2_b4-c1 |
| InChI | InChI=1S/C33H57N3O25/c1-10(42)34-12(4-37)27(22(49)15(46)9-56-33(32(54)55)3-13(44)19(36-18(47)8-41)29(61-33)21(48)14(45)5-38)59-30-20(35-11(2)43)24(51)28(17(7-40)58-30)60-31-26(53)25(52)23(50)16(6-39)57-31/h12-17,19-31,37-41,44-46,48-53H,3-9H2,1-2H3,(H,34,42)(H,35,43)(H,36,47)(H,54,55)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22-,23-,24+,25-,26+,27+,28+,29+,30-,31-,33+/m0/s1 |
| InChIKey | UCBPNBXXQLMMSK-NBGQYHDRSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(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-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150954) is a neuraminic acids (CHEBI:25508) |