EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:151182 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
| Formula | C33H57N3O27S |
| Net Charge | 0 |
| Average Mass | 959.880 |
| Monoisotopic Mass | 959.29001 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[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_6*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_b4-c1_c3-d2 |
| InChI | InChI=1S/C33H57N3O27S/c1-10(41)34-13(5-37)26(21(47)15(45)6-38)60-30-20(36-12(3)43)24(50)27(18(59-30)9-57-64(54,55)56)61-31-25(51)29(23(49)17(8-40)58-31)63-33(32(52)53)4-14(44)19(35-11(2)42)28(62-33)22(48)16(46)7-39/h13-31,37-40,44-51H,4-9H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)(H,54,55,56)/t13-,14-,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-,33-/m0/s1 |
| InChIKey | IQYAREQUIXXFAH-VHSIZQCMSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151182) is a oligosaccharide sulfate (CHEBI:37909) |