EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:151456 - [(2R,3S,4R,5S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,4,6-trihydroxyhexyl] hydrogen sulfate
| Formula | C34H60N2O34S3 |
| Net Charge | 0 |
| Average Mass | 1137.035 |
| Monoisotopic Mass | 1136.21896 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)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[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |
| WURCS | WURCS=2.0/5,5,4/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5]/1-2-3-4-5/a4-b1_b3-c1_c3-d1_c4-e1 |
| InChI | InChI=1S/C34H60N2O34S3/c1-9-18(42)22(46)24(48)32(63-9)69-29-17(36-11(3)40)31(66-16(8-62-73(57,58)59)28(29)68-33-25(49)23(47)20(44)14(5-38)64-33)70-30-21(45)15(7-61-72(54,55)56)65-34(26(30)50)67-27(13(41)6-60-71(51,52)53)19(43)12(4-37)35-10(2)39/h9,12-34,37-38,41-50H,4-8H2,1-3H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/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 | TZAVBAWUCYXPGZ-VFMGNAJVSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| [(2R,3S,4R,5S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,4,6-trihydroxyhexyl] hydrogen sulfate (CHEBI:151456) is a oligosaccharide sulfate (CHEBI:37909) |